Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_acetonitrile.com Output=isavuconazole_2113413_wB97XD_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-66281.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= 66283. 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 29-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.00985 SCF Done: E(RwB97XD) = -1754.31413362 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09318 -24.85581 -24.84586 -19.30324 -14.56038 Alpha occ. eigenvalues -- -14.49874 -14.46759 -14.46485 -14.45843 -10.41146 Alpha occ. eigenvalues -- -10.40979 -10.39856 -10.38921 -10.38057 -10.36927 Alpha occ. eigenvalues -- -10.36234 -10.36214 -10.35684 -10.35540 -10.35300 Alpha occ. eigenvalues -- -10.35230 -10.34217 -10.34066 -10.33806 -10.33057 Alpha occ. eigenvalues -- -10.32980 -10.32707 -10.32242 -10.31849 -10.29439 Alpha occ. eigenvalues -- -8.11181 -6.06099 -6.05719 -6.05413 -1.34106 Alpha occ. eigenvalues -- -1.33588 -1.20603 -1.17209 -1.08772 -1.02574 Alpha occ. eigenvalues -- -1.01985 -1.01014 -0.98457 -0.96319 -0.95077 Alpha occ. eigenvalues -- -0.91378 -0.90920 -0.86858 -0.86424 -0.85817 Alpha occ. eigenvalues -- -0.85084 -0.81986 -0.76096 -0.74557 -0.73852 Alpha occ. eigenvalues -- -0.72340 -0.72043 -0.71513 -0.70540 -0.67677 Alpha occ. eigenvalues -- -0.66273 -0.65545 -0.65184 -0.64468 -0.62936 Alpha occ. eigenvalues -- -0.62744 -0.61148 -0.60340 -0.58544 -0.58202 Alpha occ. eigenvalues -- -0.57585 -0.56630 -0.56101 -0.55583 -0.55174 Alpha occ. eigenvalues -- -0.54180 -0.53647 -0.53140 -0.52610 -0.52492 Alpha occ. eigenvalues -- -0.52220 -0.50936 -0.50531 -0.49807 -0.49515 Alpha occ. eigenvalues -- -0.48919 -0.47661 -0.46699 -0.46589 -0.46342 Alpha occ. eigenvalues -- -0.45585 -0.45285 -0.44401 -0.44233 -0.42345 Alpha occ. eigenvalues -- -0.41578 -0.40975 -0.38768 -0.38244 -0.38016 Alpha occ. eigenvalues -- -0.37470 -0.36707 -0.36211 -0.35437 -0.34970 Alpha occ. eigenvalues -- -0.32922 -0.30964 -0.29327 Alpha virt. eigenvalues -- -0.03336 -0.00151 0.03473 0.05273 0.06556 Alpha virt. eigenvalues -- 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eigenvalues -- 0.66187 0.66262 0.66755 0.67336 0.67501 Alpha virt. eigenvalues -- 0.68106 0.68432 0.68663 0.69833 0.70481 Alpha virt. eigenvalues -- 0.71104 0.71220 0.72771 0.72988 0.73063 Alpha virt. eigenvalues -- 0.73559 0.74051 0.74738 0.74994 0.75877 Alpha virt. eigenvalues -- 0.76172 0.77027 0.77865 0.78655 0.79300 Alpha virt. eigenvalues -- 0.80204 0.80354 0.81938 0.82349 0.83829 Alpha virt. eigenvalues -- 0.84167 0.84650 0.85708 0.86230 0.86420 Alpha virt. eigenvalues -- 0.86812 0.87619 0.87782 0.87939 0.89544 Alpha virt. eigenvalues -- 0.90237 0.90861 0.91114 0.91251 0.92138 Alpha virt. eigenvalues -- 0.92468 0.92856 0.93162 0.94072 0.94258 Alpha virt. eigenvalues -- 0.94560 0.95052 0.95784 0.96527 0.97224 Alpha virt. eigenvalues -- 0.97799 0.99173 0.99301 0.99523 1.00994 Alpha virt. eigenvalues -- 1.01321 1.02063 1.02959 1.04051 1.04980 Alpha virt. eigenvalues -- 1.06250 1.07314 1.07801 1.08272 1.08499 Alpha virt. eigenvalues -- 1.09596 1.10880 1.11359 1.12509 1.13169 Alpha virt. eigenvalues -- 1.15640 1.17861 1.19069 1.19129 1.19409 Alpha virt. eigenvalues -- 1.21742 1.23007 1.23419 1.25265 1.26476 Alpha virt. eigenvalues -- 1.27495 1.28073 1.28796 1.29220 1.30448 Alpha virt. eigenvalues -- 1.31242 1.31789 1.32446 1.33574 1.35551 Alpha virt. eigenvalues -- 1.36882 1.37609 1.39168 1.39968 1.40478 Alpha virt. eigenvalues -- 1.41719 1.42833 1.43029 1.43514 1.44426 Alpha virt. eigenvalues -- 1.45288 1.45757 1.46076 1.46200 1.47771 Alpha virt. eigenvalues -- 1.48169 1.49303 1.49714 1.50409 1.51204 Alpha virt. eigenvalues -- 1.51721 1.53116 1.53717 1.55444 1.56395 Alpha virt. eigenvalues -- 1.56910 1.58048 1.59367 1.59813 1.59928 Alpha virt. eigenvalues -- 1.60431 1.61041 1.61899 1.62276 1.64685 Alpha virt. eigenvalues -- 1.66426 1.69470 1.71135 1.73204 1.73920 Alpha virt. eigenvalues -- 1.74004 1.75023 1.76490 1.79311 1.80144 Alpha virt. eigenvalues -- 1.80348 1.81605 1.83299 1.83665 1.85206 Alpha virt. eigenvalues -- 1.86085 1.86869 1.88003 1.88434 1.88695 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2.55228 Alpha virt. eigenvalues -- 2.55878 2.56636 2.57318 2.57896 2.58193 Alpha virt. eigenvalues -- 2.58886 2.61451 2.61752 2.62157 2.64545 Alpha virt. eigenvalues -- 2.65299 2.65838 2.67255 2.67573 2.67717 Alpha virt. eigenvalues -- 2.68166 2.69229 2.70374 2.70613 2.71127 Alpha virt. eigenvalues -- 2.72118 2.72592 2.73205 2.75101 2.75661 Alpha virt. eigenvalues -- 2.76097 2.77145 2.78258 2.78613 2.81663 Alpha virt. eigenvalues -- 2.82468 2.84087 2.85392 2.86085 2.87342 Alpha virt. eigenvalues -- 2.88879 2.91173 2.91753 2.91830 2.94192 Alpha virt. eigenvalues -- 2.94594 2.95645 2.97720 2.98575 3.00967 Alpha virt. eigenvalues -- 3.03427 3.04854 3.05778 3.10596 3.12325 Alpha virt. eigenvalues -- 3.13725 3.13787 3.14357 3.17122 3.18188 Alpha virt. eigenvalues -- 3.20760 3.24250 3.26435 3.27712 3.28052 Alpha virt. eigenvalues -- 3.34072 3.34766 3.35046 3.38987 3.44988 Alpha virt. eigenvalues -- 3.48291 3.49501 3.51444 3.54119 3.56060 Alpha virt. eigenvalues -- 3.58298 3.60636 3.61411 3.65316 3.68094 Alpha virt. eigenvalues -- 3.86217 3.92727 4.04765 4.10001 4.13395 Alpha virt. eigenvalues -- 4.14340 4.16131 4.20008 4.21603 4.24053 Alpha virt. eigenvalues -- 4.24610 4.25820 4.27540 4.30870 4.36323 Alpha virt. eigenvalues -- 4.39412 4.44641 4.45837 4.48431 4.51179 Alpha virt. eigenvalues -- 4.51343 4.52572 4.55277 4.62773 4.72461 Alpha virt. eigenvalues -- 4.77926 4.80652 4.86234 4.99751 5.22877 Alpha virt. eigenvalues -- 5.49668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.298557 -0.000008 0.000000 0.011346 -0.000233 0.000000 2 F -0.000008 9.092449 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.102851 0.000012 0.000007 -0.000084 4 O 0.011346 -0.000000 0.000012 8.169202 0.289309 -0.000016 5 H -0.000233 0.000000 0.000007 0.289309 0.321782 0.000280 6 N 0.000000 0.000000 -0.000084 -0.000016 0.000280 6.735616 7 N 0.000017 -0.000000 -0.000029 -0.021747 0.057673 -0.065315 8 N -0.000007 0.000000 -0.003838 -0.003671 -0.006290 -0.076058 9 N -0.084593 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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 0.011072 -0.000061 0.000002 0.000000 -0.000015 -0.000017 23 C -0.068885 -0.017839 0.000122 0.000005 -0.000225 0.011124 24 C 0.345960 -0.046982 0.006101 0.000459 0.006262 -0.040939 25 C 4.804646 0.548573 -0.029704 -0.020454 -0.032994 0.502138 26 C 0.548573 4.947451 0.512964 -0.042767 -0.046619 -0.061910 27 C -0.029704 0.512964 4.850258 0.539967 -0.029400 -0.045544 28 C -0.020454 -0.042767 0.539967 4.908100 0.537063 -0.040903 29 C -0.032994 -0.046619 -0.029400 0.537063 4.872911 0.494224 30 C 0.502138 -0.061910 -0.045544 -0.040903 0.494224 4.976770 31 C 0.000890 0.004819 -0.038654 0.241397 -0.038633 0.004446 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 -0.004898 0.002367 0.000087 0.000000 0.000002 -0.000191 38 H -0.033383 0.376512 -0.029372 0.003000 0.000480 0.004086 39 H 0.002184 -0.024895 0.381389 -0.038104 0.003397 0.000504 40 H 0.002418 0.000451 0.003465 -0.038906 0.381956 -0.025242 41 H -0.039143 0.004024 0.000423 0.003165 -0.031610 0.379814 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 0.003258 2 F -0.000000 -0.000000 -0.000000 -0.001108 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 0.007044 0.000000 0.001338 5 H -0.000000 -0.000030 -0.000013 0.000243 -0.000000 -0.000098 6 N 0.000000 -0.037634 -0.027076 0.000000 0.000000 0.000000 7 N 0.000000 -0.044475 0.002464 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004491 -0.038901 0.000010 -0.000000 0.000093 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000118 10 N 0.918548 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405331 0.005084 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005473 0.394554 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001153 0.000216 0.000000 -0.003780 14 C -0.000000 0.000000 -0.000036 -0.003069 -0.000007 -0.024763 15 C 0.000000 0.000000 0.000062 -0.036369 0.000129 -0.020352 16 C 0.000000 0.000000 -0.000001 0.373533 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023208 -0.041509 0.000083 18 C -0.000000 -0.000000 0.000000 0.004542 0.369934 0.000047 19 C -0.000000 0.000000 0.000000 0.000573 -0.024333 0.000062 20 C 0.000000 0.000000 -0.000015 0.002989 0.003048 -0.007237 21 C -0.000000 0.000000 0.000003 -0.000610 0.000115 0.387594 22 C 0.000000 0.000000 0.000000 0.000941 -0.000007 -0.018518 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 0.000437 25 C 0.000890 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004819 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038654 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241397 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038633 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004446 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.648000 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.486815 -0.000083 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000083 0.455611 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.495861 -0.000086 -0.000098 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.512973 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000098 -0.000002 0.467664 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 -0.004107 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004248 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 0.001027 -0.000011 0.000000 0.001222 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000542 37 38 39 40 41 42 1 S -0.026043 -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 0.008898 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002639 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 0.003309 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033948 9 N 0.003903 0.000022 0.000001 -0.000004 0.016268 -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 0.385125 14 C -0.000002 0.000000 -0.000000 -0.000000 0.000001 -0.026927 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000915 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 -0.000458 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000810 22 C 0.001971 -0.000002 -0.000000 0.000000 -0.000287 0.000239 23 C 0.364097 0.004314 0.000003 0.000001 0.000585 -0.000000 24 C -0.005117 -0.009021 -0.000148 -0.000144 -0.009735 0.000000 25 C -0.004898 -0.033383 0.002184 0.002418 -0.039143 0.000000 26 C 0.002367 0.376512 -0.024895 0.000451 0.004024 -0.000000 27 C 0.000087 -0.029372 0.381389 0.003465 0.000423 -0.000000 28 C 0.000000 0.003000 -0.038104 -0.038906 0.003165 0.000000 29 C 0.000002 0.000480 0.003397 0.381956 -0.031610 -0.000000 30 C -0.000191 0.004086 0.000504 -0.025242 0.379814 -0.000000 31 C 0.000000 -0.000183 -0.004107 -0.004248 -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 0.001027 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 0.001222 37 H 0.458721 0.001804 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001804 0.527631 -0.003647 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003647 0.508141 -0.000118 0.000013 0.000000 40 H 0.000000 0.000013 -0.000118 0.510078 -0.003667 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003667 0.517120 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490439 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018222 43 1 S 0.000054 2 F -0.000000 3 F 0.000269 4 O 0.000207 5 H 0.000079 6 N -0.000135 7 N 0.000199 8 N -0.041038 9 N -0.000003 10 N 0.000000 11 C 0.000118 12 C 0.000955 13 C 0.389418 14 C -0.041114 15 C 0.005094 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 0.000542 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018222 43 H 0.504585 Mulliken charges: 1 1 S 0.323524 2 F -0.297749 3 F -0.287559 4 O -0.574781 5 H 0.366396 6 N -0.513518 7 N -0.334312 8 N -0.265024 9 N -0.493334 10 N -0.517458 11 C 0.208691 12 C 0.272598 13 C -0.111250 14 C 0.313411 15 C -0.137493 16 C -0.147268 17 C 0.333407 18 C -0.175278 19 C -0.150511 20 C 0.348201 21 C -0.167075 22 C 0.096123 23 C -0.391070 24 C 0.256168 25 C 0.069893 26 C -0.160727 27 C -0.122119 28 C 0.044771 29 C -0.117662 30 C -0.150085 31 C 0.267899 32 H 0.180209 33 H 0.204576 34 H 0.177286 35 H 0.176636 36 H 0.209732 37 H 0.203366 38 H 0.157871 39 H 0.174869 40 H 0.173438 41 H 0.163189 42 H 0.189085 43 H 0.202935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323524 2 F -0.297749 3 F -0.287559 4 O -0.208384 6 N -0.513518 7 N -0.334312 8 N -0.265024 9 N -0.493334 10 N -0.517458 11 C 0.388900 12 C 0.477174 13 C 0.280770 14 C 0.313411 15 C -0.137493 16 C 0.030018 17 C 0.333407 18 C 0.001358 19 C -0.150511 20 C 0.348201 21 C 0.042657 22 C 0.096123 23 C -0.187704 24 C 0.256168 25 C 0.069893 26 C -0.002856 27 C 0.052750 28 C 0.044771 29 C 0.055776 30 C 0.013103 31 C 0.267899 Electronic spatial extent (au): = 100004.0873 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3857 Y= -5.0524 Z= -2.9559 Tot= 6.7622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.2380 YY= -248.7045 ZZ= -297.6668 XY= 26.5129 XZ= 33.6237 YZ= -73.6232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.9651 YY= -14.5014 ZZ= -63.4637 XY= 26.5129 XZ= 33.6237 YZ= -73.6232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -942.1379 YYY= -4821.3866 ZZZ= -6298.3536 XYY= -160.3825 XXY= -1165.6796 XXZ= -1068.8024 XZZ= -105.3197 YZZ= -2985.8825 YYZ= -2136.6300 XYZ= 306.2213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.9588 YYYY= -71500.9763 ZZZZ= -116877.1909 XXXY= -6671.6137 XXXZ= -3740.5208 YYYX= -6458.1840 YYYZ= -37773.6602 ZZZX= -1936.7050 ZZZY= -59032.1136 XXYY= -10424.8074 XXZZ= -12130.3843 YYZZ= -39655.4371 XXYZ= -8082.5286 YYXZ= 1087.7375 ZZXY= 3.1411 N-N= 2.860738505755D+03 E-N=-9.827524188293D+03 KE= 1.741411088735D+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 -0.000453136 0.000969288 0.001172886 2 9 -0.002324080 -0.000828714 -0.000756050 3 9 -0.002208323 0.000551578 0.000828746 4 8 -0.000400341 -0.000162919 -0.003224931 5 1 -0.000699732 0.000682456 0.002771949 6 7 -0.000488429 -0.000658766 -0.001737474 7 7 0.000877027 0.001151437 -0.001161329 8 7 -0.000110554 0.000723673 -0.002584166 9 7 0.000138632 0.001233958 0.000240327 10 7 -0.000378666 0.000592403 0.001299647 11 6 -0.001826508 -0.003574966 -0.001342279 12 6 0.000636804 0.002301829 0.005451302 13 6 0.001274408 0.001183823 0.001592653 14 6 0.002176397 -0.001526072 0.001456489 15 6 -0.001916529 0.001201859 -0.001709871 16 6 0.000779112 0.000306877 0.000316711 17 6 0.002448925 0.001793089 0.001122870 18 6 -0.002269904 -0.002419878 0.000848352 19 6 0.001064421 0.004660405 -0.000505859 20 6 0.001955773 -0.004403817 -0.000426964 21 6 0.001545934 0.000016660 -0.000134919 22 6 0.000438775 -0.000170311 -0.001989324 23 6 -0.000791948 -0.000990140 0.000934293 24 6 -0.000153653 -0.000916000 -0.000357517 25 6 -0.000134322 0.000094470 0.000061305 26 6 -0.000309715 -0.001711238 0.000202491 27 6 -0.000714962 -0.001137158 0.001276632 28 6 0.000204599 -0.000302761 -0.000735967 29 6 0.000405991 0.002354652 0.000288851 30 6 0.000135858 0.000520472 -0.000014758 31 6 0.000640080 -0.000849042 -0.002114404 32 1 -0.000059000 -0.000089353 0.000266002 33 1 0.000269493 -0.000638390 0.000403950 34 1 0.000244181 0.000094552 0.000176160 35 1 0.000019336 0.000005237 -0.000725826 36 1 0.000087381 -0.000540648 -0.000661421 37 1 0.000353977 0.000012316 -0.000307404 38 1 -0.000111887 0.000685869 0.000344460 39 1 0.000222889 -0.000194523 -0.000721607 40 1 0.000137552 -0.000343474 -0.000550049 41 1 -0.000300753 0.000277409 0.000732257 42 1 0.000130674 -0.000951848 0.000213863 43 1 -0.000535777 0.000995707 -0.000240081 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451302 RMS 0.001346720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028654 RMS 0.000782302 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=-5.58185091D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01770072 RMS(Int)= 0.00017454 Iteration 2 RMS(Cart)= 0.00025391 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001196 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 3.29407 R2 3.24247 -0.00067 0.00000 -0.00220 -0.00220 3.24027 R3 2.53065 0.00258 0.00000 0.00448 0.00448 2.53514 R4 2.55497 -0.00217 0.00000 -0.00398 -0.00398 2.55099 R5 1.85347 -0.00294 0.00000 -0.00573 -0.00573 1.84775 R6 2.60489 -0.00009 0.00000 -0.00019 -0.00019 2.60471 R7 2.55715 0.00176 0.00000 0.00364 0.00364 2.56079 R8 2.49298 0.00403 0.00000 0.00675 0.00675 2.49973 R9 2.56096 0.00094 0.00000 0.00128 0.00128 2.56224 R10 2.49712 -0.00084 0.00000 -0.00139 -0.00139 2.49573 R11 2.53803 -0.00257 0.00000 -0.00476 -0.00476 2.53327 R12 2.74362 0.00074 0.00000 0.00195 0.00195 2.74558 R13 2.45741 0.00120 0.00000 0.00189 0.00189 2.45930 R14 2.60032 0.00167 0.00000 0.00350 0.00350 2.60382 R15 2.19078 0.00148 0.00000 0.00115 0.00115 2.19193 R16 2.04202 -0.00012 0.00000 -0.00032 -0.00032 2.04170 R17 2.04113 -0.00035 0.00000 -0.00096 -0.00096 2.04017 R18 2.86871 -0.00007 0.00000 -0.00022 -0.00022 2.86850 R19 2.05533 -0.00077 0.00000 -0.00219 -0.00219 2.05314 R20 2.06804 -0.00111 0.00000 -0.00322 -0.00322 2.06482 R21 2.94582 0.00174 0.00000 0.00702 0.00701 2.95283 R22 2.78604 -0.00098 0.00000 -0.00416 -0.00417 2.78187 R23 2.80845 -0.00108 0.00000 -0.00362 -0.00363 2.80482 R24 2.78914 -0.00083 0.00000 -0.00245 -0.00245 2.78669 R25 2.98343 0.00021 0.00000 0.00203 0.00206 2.98549 R26 2.54307 0.00008 0.00000 -0.00007 -0.00008 2.54299 R27 2.04552 -0.00014 0.00000 -0.00038 -0.00038 2.04514 R28 2.74978 -0.00099 0.00000 -0.00258 -0.00258 2.74721 R29 2.53792 0.00228 0.00000 0.00431 0.00432 2.54224 R30 2.05689 -0.00026 0.00000 -0.00074 -0.00074 2.05615 R31 2.51148 0.00270 0.00000 0.00475 0.00475 2.51624 R32 2.79130 0.00012 0.00000 0.00035 0.00035 2.79165 R33 2.05212 -0.00059 0.00000 -0.00168 -0.00168 2.05045 R34 2.58369 -0.00015 0.00000 -0.00031 -0.00031 2.58339 R35 2.04219 -0.00033 0.00000 -0.00092 -0.00092 2.04127 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78870 R37 2.64494 0.00089 0.00000 0.00193 0.00193 2.64687 R38 2.64437 0.00114 0.00000 0.00248 0.00248 2.64685 R39 2.61859 -0.00055 0.00000 -0.00113 -0.00113 2.61746 R40 2.05106 -0.00071 0.00000 -0.00201 -0.00201 2.04906 R41 2.64375 0.00098 0.00000 0.00214 0.00214 2.64590 R42 2.04986 -0.00049 0.00000 -0.00137 -0.00137 2.04848 R43 2.64298 0.00066 0.00000 0.00145 0.00145 2.64443 R44 2.71379 -0.00089 0.00000 -0.00221 -0.00221 2.71158 R45 2.61963 -0.00065 0.00000 -0.00135 -0.00135 2.61827 R46 2.05002 -0.00041 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00048 0.00000 -0.00135 -0.00135 2.04701 A1 1.55079 0.00142 0.00000 0.00503 0.00501 1.55580 A2 1.86633 0.00009 0.00000 0.00056 0.00056 1.86690 A3 1.79181 0.00099 0.00000 0.00658 0.00657 1.79839 A4 1.79084 0.00177 0.00000 0.00585 0.00585 1.79670 A5 1.90687 0.00076 0.00000 0.00200 0.00200 1.90886 A6 2.09400 0.00015 0.00000 0.00113 0.00113 2.09513 A7 2.28212 -0.00091 0.00000 -0.00309 -0.00308 2.27903 A8 1.95122 -0.00036 0.00000 -0.00053 -0.00054 1.95068 A9 2.00509 -0.00219 0.00000 -0.00892 -0.00892 1.99617 A10 2.15507 0.00136 0.00000 0.00613 0.00613 2.16119 A11 2.12303 0.00083 0.00000 0.00279 0.00279 2.12582 A12 1.93012 -0.00133 0.00000 -0.00548 -0.00550 1.92462 A13 2.20842 0.00114 0.00000 0.00571 0.00570 2.21412 A14 2.14460 0.00020 0.00000 -0.00016 -0.00016 2.14444 A15 1.93140 -0.00142 0.00000 -0.00597 -0.00597 1.92543 A16 1.88525 0.00057 0.00000 0.00503 0.00504 1.89029 A17 1.90221 0.00051 0.00000 0.00113 0.00111 1.90332 A18 1.95784 0.00068 0.00000 0.00535 0.00536 1.96320 A19 1.87789 0.00012 0.00000 -0.00218 -0.00219 1.87571 A20 1.90869 -0.00045 0.00000 -0.00350 -0.00350 1.90519 A21 1.97137 0.00046 0.00000 0.00243 0.00242 1.97379 A22 2.01749 -0.00153 0.00000 -0.01176 -0.01174 2.00575 A23 2.00158 -0.00028 0.00000 0.00370 0.00371 2.00529 A24 2.12045 0.00112 0.00000 0.00615 0.00615 2.12659 A25 2.10680 -0.00002 0.00000 -0.00199 -0.00200 2.10480 A26 2.03690 -0.00021 0.00000 -0.00217 -0.00220 2.03470 A27 2.16313 0.00083 0.00000 0.00864 0.00863 2.17176 A28 1.94159 -0.00038 0.00000 -0.00138 -0.00139 1.94019 A29 2.07753 -0.00005 0.00000 -0.00406 -0.00408 2.07346 A30 2.09247 0.00050 0.00000 0.00144 0.00144 2.09392 A31 2.10162 0.00071 0.00000 0.00155 0.00156 2.10318 A32 2.08047 -0.00062 0.00000 -0.00243 -0.00243 2.07804 A33 2.10094 -0.00009 0.00000 0.00089 0.00089 2.10183 A34 2.11352 -0.00023 0.00000 -0.00023 -0.00024 2.11328 A35 2.07709 -0.00021 0.00000 -0.00010 -0.00011 2.07698 A36 2.07640 0.00046 0.00000 0.00128 0.00129 2.07769 A37 2.01479 0.00011 0.00000 0.00163 0.00159 2.01639 A38 2.07019 -0.00005 0.00000 0.00064 0.00059 2.07077 A39 2.17707 0.00001 0.00000 0.00133 0.00127 2.17833 A40 2.16290 -0.00192 0.00000 -0.00652 -0.00649 2.15641 A41 2.06803 0.00078 0.00000 0.00364 0.00361 2.07163 A42 2.13121 -0.00185 0.00000 -0.00681 -0.00686 2.12435 A43 2.07454 0.00111 0.00000 0.00506 0.00505 2.07959 A44 2.19181 -0.00084 0.00000 -0.00058 -0.00057 2.19124 A45 2.03283 0.00014 0.00000 -0.00454 -0.00455 2.02827 A46 2.14347 -0.00164 0.00000 -0.00686 -0.00686 2.13661 A47 1.93356 0.00073 0.00000 0.00311 0.00313 1.93669 A48 1.93759 0.00068 0.00000 0.00437 0.00437 1.94196 A49 1.99368 -0.00095 0.00000 -0.00348 -0.00349 1.99019 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00040 2.19670 A51 2.09233 0.00102 0.00000 0.00392 0.00392 2.09625 A52 1.93439 -0.00080 0.00000 -0.00395 -0.00396 1.93043 A53 2.10414 0.00011 0.00000 0.00015 0.00015 2.10430 A54 2.24459 0.00069 0.00000 0.00379 0.00379 2.24839 A55 1.99460 0.00069 0.00000 0.00309 0.00307 1.99767 A56 2.07606 0.00053 0.00000 0.00198 0.00198 2.07803 A57 2.21248 -0.00122 0.00000 -0.00502 -0.00502 2.20746 A58 2.12200 -0.00103 0.00000 -0.00419 -0.00419 2.11781 A59 2.08641 0.00045 0.00000 0.00174 0.00174 2.08815 A60 2.07477 0.00058 0.00000 0.00245 0.00245 2.07722 A61 2.10899 -0.00038 0.00000 -0.00151 -0.00151 2.10748 A62 2.09979 0.00049 0.00000 0.00264 0.00264 2.10243 A63 2.07432 -0.00011 0.00000 -0.00111 -0.00111 2.07321 A64 2.09119 -0.00063 0.00000 -0.00262 -0.00262 2.08857 A65 2.10156 -0.00031 0.00000 -0.00257 -0.00257 2.09899 A66 2.09042 0.00094 0.00000 0.00519 0.00519 2.09562 A67 2.09137 0.00137 0.00000 0.00567 0.00567 2.09704 A68 2.09453 -0.00053 0.00000 -0.00220 -0.00221 2.09232 A69 2.09728 -0.00084 0.00000 -0.00347 -0.00347 2.09381 A70 2.09302 -0.00101 0.00000 -0.00441 -0.00441 2.08861 A71 2.08961 0.00104 0.00000 0.00551 0.00551 2.09512 A72 2.10056 -0.00003 0.00000 -0.00110 -0.00110 2.09945 A73 2.10699 0.00006 0.00000 0.00042 0.00042 2.10741 A74 2.07561 0.00067 0.00000 0.00415 0.00415 2.07976 A75 2.10058 -0.00073 0.00000 -0.00456 -0.00456 2.09602 A76 3.14075 0.00004 0.00000 0.00261 0.00261 3.14336 A77 3.14171 -0.00001 0.00000 -0.00037 -0.00037 3.14135 D1 0.01099 -0.00018 0.00000 -0.00960 -0.00961 0.00138 D2 3.13942 -0.00013 0.00000 -0.00661 -0.00662 3.13280 D3 -0.01188 0.00015 0.00000 0.00877 0.00877 -0.00310 D4 3.11921 0.00015 0.00000 0.00750 0.00751 3.12672 D5 -0.84343 -0.00014 0.00000 0.00015 0.00015 -0.84329 D6 1.70980 0.00036 0.00000 -0.00225 -0.00221 1.70759 D7 2.93331 -0.00035 0.00000 -0.00464 -0.00467 2.92864 D8 -0.00861 0.00003 0.00000 0.00037 0.00038 -0.00823 D9 3.13364 0.00005 0.00000 0.00234 0.00234 3.13598 D10 0.00863 -0.00011 0.00000 -0.00449 -0.00449 0.00414 D11 -3.12290 -0.00029 0.00000 -0.01122 -0.01125 -3.13414 D12 0.00077 -0.00014 0.00000 -0.00634 -0.00637 -0.00559 D13 3.12329 -0.00011 0.00000 -0.00430 -0.00433 3.11897 D14 0.00497 0.00007 0.00000 0.00371 0.00370 0.00868 D15 -3.13726 0.00005 0.00000 0.00179 0.00179 -3.13548 D16 -0.00626 0.00017 0.00000 0.00716 0.00714 0.00087 D17 3.12569 0.00035 0.00000 0.01364 0.01362 3.13931 D18 -3.12605 0.00012 0.00000 0.00476 0.00474 -3.12130 D19 0.00591 0.00030 0.00000 0.01124 0.01122 0.01714 D20 -0.86171 0.00040 0.00000 0.02043 0.02043 -0.84128 D21 -3.01110 0.00008 0.00000 0.01424 0.01424 -2.99686 D22 1.19999 0.00001 0.00000 0.01492 0.01492 1.21491 D23 2.25611 0.00045 0.00000 0.02305 0.02305 2.27915 D24 0.10672 0.00013 0.00000 0.01685 0.01685 0.12358 D25 -1.96538 0.00007 0.00000 0.01754 0.01754 -1.94784 D26 -0.00685 0.00015 0.00000 0.00761 0.00759 0.00075 D27 -3.13614 0.00011 0.00000 0.00484 0.00483 -3.13131 D28 -0.00270 -0.00003 0.00000 -0.00057 -0.00057 -0.00327 D29 -3.13405 -0.00007 0.00000 -0.00441 -0.00442 -3.13847 D30 1.16527 -0.00027 0.00000 -0.00042 -0.00042 1.16485 D31 -1.34898 0.00022 0.00000 0.00900 0.00900 -1.33998 D32 -2.65407 -0.00013 0.00000 0.00713 0.00714 -2.64693 D33 -3.01116 -0.00007 0.00000 0.00547 0.00547 -3.00569 D34 0.75778 0.00041 0.00000 0.01490 0.01489 0.77267 D35 -0.54731 0.00007 0.00000 0.01302 0.01303 -0.53428 D36 -0.91120 -0.00014 0.00000 0.00294 0.00294 -0.90827 D37 2.85774 0.00034 0.00000 0.01237 0.01235 2.87009 D38 1.55265 -0.00000 0.00000 0.01049 0.01050 1.56314 D39 -0.04465 0.00041 0.00000 0.01396 0.01396 -0.03069 D40 -2.59000 0.00010 0.00000 0.00495 0.00493 -2.58507 D41 2.45427 0.00060 0.00000 0.00922 0.00922 2.46349 D42 -0.09109 0.00029 0.00000 0.00021 0.00020 -0.09089 D43 0.07452 0.00035 0.00000 0.00845 0.00845 0.08297 D44 2.65918 0.00055 0.00000 0.00806 0.00808 2.66726 D45 -2.37848 -0.00005 0.00000 0.00128 0.00128 -2.37720 D46 0.20618 0.00014 0.00000 0.00090 0.00090 0.20709 D47 -2.92735 -0.00058 0.00000 -0.00694 -0.00692 -2.93427 D48 0.23284 -0.00060 0.00000 -0.00784 -0.00783 0.22502 D49 -0.30917 0.00009 0.00000 0.00439 0.00437 -0.30480 D50 2.85102 0.00007 0.00000 0.00349 0.00347 2.85449 D51 2.23595 0.00036 0.00000 -0.00118 -0.00117 2.23478 D52 -0.88704 0.00034 0.00000 -0.00208 -0.00207 -0.88911 D53 0.12020 0.00010 0.00000 -0.00666 -0.00667 0.11354 D54 3.11798 0.00029 0.00000 0.00713 0.00716 3.12514 D55 -2.45308 -0.00022 0.00000 -0.01478 -0.01481 -2.46789 D56 0.54470 -0.00003 0.00000 -0.00099 -0.00098 0.54372 D57 1.29075 -0.00028 0.00000 -0.00703 -0.00705 1.28370 D58 -1.99466 -0.00009 0.00000 0.00676 0.00678 -1.98788 D59 -0.20295 -0.00036 0.00000 -0.00453 -0.00453 -0.20748 D60 -2.55073 -0.00051 0.00000 -0.00779 -0.00779 -2.55852 D61 2.29029 -0.00039 0.00000 -0.01177 -0.01177 2.27852 D62 -0.05749 -0.00054 0.00000 -0.01503 -0.01503 -0.07252 D63 3.13938 -0.00027 0.00000 -0.00819 -0.00820 3.13118 D64 -0.19637 -0.00015 0.00000 -0.00257 -0.00257 -0.19894 D65 -0.02103 -0.00025 0.00000 -0.00731 -0.00732 -0.02835 D66 2.92641 -0.00013 0.00000 -0.00170 -0.00169 2.92471 D67 -2.81986 0.00009 0.00000 0.00395 0.00395 -2.81591 D68 0.53069 -0.00027 0.00000 -0.01377 -0.01377 0.51692 D69 0.51178 -0.00003 0.00000 -0.00153 -0.00153 0.51025 D70 -2.42085 -0.00039 0.00000 -0.01925 -0.01926 -2.44011 D71 -0.27920 0.00016 0.00000 0.00470 0.00467 -0.27453 D72 2.63893 0.00053 0.00000 0.02355 0.02355 2.66248 D73 2.73173 0.00031 0.00000 0.01178 0.01173 2.74346 D74 -0.26060 -0.00013 0.00000 -0.00349 -0.00347 -0.26407 D75 -0.10239 0.00011 0.00000 -0.00025 -0.00025 -0.10264 D76 3.02536 0.00015 0.00000 0.00285 0.00285 3.02821 D77 1.22455 -0.00014 0.00000 -0.00033 -0.00033 1.22422 D78 -1.93088 -0.00009 0.00000 0.00277 0.00277 -1.92812 D79 -2.71242 0.00003 0.00000 0.00243 0.00243 -2.70999 D80 0.41533 0.00008 0.00000 0.00553 0.00553 0.42086 D81 0.01094 -0.00011 0.00000 -0.00668 -0.00667 0.00426 D82 3.14133 -0.00005 0.00000 -0.00242 -0.00242 3.13891 D83 -3.11908 -0.00010 0.00000 -0.00525 -0.00524 -3.12432 D84 0.01132 -0.00003 0.00000 -0.00099 -0.00099 0.01033 D85 -2.96059 0.00003 0.00000 0.00156 0.00155 -2.95903 D86 0.18185 0.00003 0.00000 0.00159 0.00159 0.18344 D87 0.19267 -0.00004 0.00000 -0.00288 -0.00288 0.18979 D88 -2.94808 -0.00004 0.00000 -0.00285 -0.00284 -2.95092 D89 -3.13159 -0.00002 0.00000 -0.00077 -0.00077 -3.13236 D90 0.02363 -0.00006 0.00000 -0.00259 -0.00259 0.02104 D91 0.00916 -0.00002 0.00000 -0.00080 -0.00080 0.00836 D92 -3.11880 -0.00006 0.00000 -0.00262 -0.00263 -3.12142 D93 3.13327 0.00003 0.00000 0.00118 0.00118 3.13445 D94 -0.00809 0.00004 0.00000 0.00179 0.00180 -0.00629 D95 -0.00750 0.00003 0.00000 0.00122 0.00122 -0.00628 D96 3.13433 0.00004 0.00000 0.00183 0.00183 3.13616 D97 -0.00449 -0.00000 0.00000 -0.00015 -0.00015 -0.00464 D98 -3.13984 -0.00001 0.00000 -0.00056 -0.00056 -3.14040 D99 3.12366 0.00004 0.00000 0.00167 0.00167 3.12533 D100 -0.01168 0.00003 0.00000 0.00126 0.00126 -0.01042 D101 -0.00195 0.00002 0.00000 0.00072 0.00072 -0.00124 D102 -3.13984 0.00000 0.00000 0.00005 0.00005 -3.13979 D103 3.13343 0.00002 0.00000 0.00110 0.00110 3.13453 D104 -0.00446 0.00001 0.00000 0.00043 0.00043 -0.00403 D105 0.00359 -0.00001 0.00000 -0.00031 -0.00031 0.00328 D106 -3.13946 -0.00002 0.00000 -0.00082 -0.00082 -3.14028 D107 3.14147 0.00001 0.00000 0.00036 0.00036 -3.14135 D108 -0.00158 -0.00000 0.00000 -0.00015 -0.00015 -0.00173 D109 0.00120 -0.00002 0.00000 -0.00067 -0.00067 0.00053 D110 -3.14063 -0.00003 0.00000 -0.00129 -0.00129 3.14127 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 0.004029 0.000002 NO RMS Force 0.000782 0.000001 NO Maximum Displacement 0.124453 0.000006 NO RMS Displacement 0.017737 0.000004 NO Predicted change in Energy=-2.815051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646624 5.291477 7.266641 2 9 0 -1.129522 8.012144 3.892448 3 9 0 3.859903 9.728092 3.915261 4 8 0 3.109740 5.656179 4.842329 5 1 0 3.313034 5.423689 3.914600 6 7 0 5.314270 7.408658 0.947961 7 7 0 4.422806 6.013090 2.469561 8 7 0 4.996899 7.076443 3.084459 9 7 0 2.039996 7.528495 8.458596 10 7 0 -0.450890 9.366594 15.419367 11 6 0 4.633970 6.261913 1.189833 12 6 0 5.521827 7.894047 2.160858 13 6 0 4.951552 7.191281 4.532100 14 6 0 3.539918 6.951293 5.035928 15 6 0 2.425541 8.040078 4.916170 16 6 0 1.063320 7.561170 4.572671 17 6 0 0.102259 8.433240 4.216665 18 6 0 0.332574 9.855422 4.411005 19 6 0 1.617223 10.249182 4.344272 20 6 0 2.648852 9.410753 4.420194 21 6 0 3.072162 7.579874 6.282195 22 6 0 2.291276 6.909292 7.341856 23 6 0 1.008980 5.499900 8.844644 24 6 0 1.313850 6.742370 9.326516 25 6 0 0.935890 7.289498 10.643911 26 6 0 0.392045 6.472558 11.643261 27 6 0 0.031484 7.001130 12.871717 28 6 0 0.217522 8.366430 13.120230 29 6 0 0.766371 9.192215 12.132765 30 6 0 1.121027 8.652734 10.906847 31 6 0 -0.152324 8.918461 14.392015 32 1 0 4.287470 5.593315 0.415094 33 1 0 6.031612 8.811808 2.412635 34 1 0 0.848846 6.501863 4.628497 35 1 0 -0.488301 10.472413 4.770698 36 1 0 3.706058 8.358573 6.693457 37 1 0 0.443801 4.710086 9.317498 38 1 0 0.255955 5.410618 11.471516 39 1 0 -0.387709 6.361410 13.639906 40 1 0 0.910773 10.248959 12.327549 41 1 0 1.546165 9.285709 10.137439 42 1 0 5.330442 8.171259 4.808712 43 1 0 5.591707 6.422283 4.971123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.147251 0.000000 3 F 5.984471 5.276301 0.000000 4 O 2.854996 4.942082 4.242955 0.000000 5 H 3.745742 5.141682 4.339003 0.977785 0.000000 6 N 7.606563 7.110320 4.037305 4.805959 4.092187 7 N 5.589266 6.070351 4.025934 2.735244 1.914973 8 N 5.648105 6.249913 3.002371 2.944253 2.501225 9 N 2.565102 5.579379 5.365834 4.210380 5.167082 10 N 9.352705 11.626046 12.290568 11.760909 12.730801 11 C 6.840583 6.601914 4.476777 4.003863 3.141949 12 C 6.918063 6.874066 3.033750 4.244585 3.749272 13 C 4.691431 6.169476 2.829770 2.417654 2.488057 14 C 3.363871 4.923070 3.011461 1.378351 1.908514 15 C 3.699491 3.699629 2.430761 2.481240 2.938755 16 C 3.570605 2.339794 3.598418 2.808832 3.172238 17 C 4.643069 1.341537 3.985896 4.141070 4.411091 18 C 5.541749 2.409211 3.564271 5.052953 5.363751 19 C 5.754993 3.571147 2.342051 4.855033 5.132814 20 C 5.106383 4.063340 1.349928 3.806236 4.073505 21 C 2.870201 4.853029 3.292073 2.403170 3.211333 22 C 1.743146 4.981622 4.706143 2.913384 3.872608 23 C 1.714678 5.950529 7.092544 4.522846 5.442409 24 C 2.541439 6.091920 6.684205 4.951056 5.918149 25 C 3.987880 7.097210 7.731192 6.407161 7.376699 26 C 4.703586 8.047396 9.074497 7.369193 8.328536 27 C 6.078525 9.110289 10.114901 8.703771 9.668860 28 C 6.764774 9.332310 9.992623 9.177910 10.148180 29 C 6.298394 8.537552 8.796845 8.434772 9.392844 30 C 4.982509 7.394397 7.585519 7.050723 8.007693 31 C 8.195253 10.583819 11.247925 10.605660 11.575766 32 H 7.349073 6.876520 5.434184 4.581638 3.636597 33 H 7.428474 7.356027 2.795314 4.939508 4.596293 34 H 3.010197 2.595507 4.470315 2.423333 2.782864 35 H 6.134308 2.689871 4.493625 6.012248 6.377512 36 H 3.738568 5.598973 3.101229 3.329445 4.060795 37 H 2.447613 6.542942 8.126148 5.294285 6.158980 38 H 4.430477 8.132020 9.419448 7.221530 8.151864 39 H 6.775085 9.914038 11.133080 9.493517 10.447795 40 H 7.122562 8.961979 8.929460 9.053043 9.991587 41 H 4.919904 6.912392 6.653163 6.607302 7.533973 42 H 5.282526 6.526560 2.320445 3.355336 3.523991 43 H 4.702319 6.990430 3.878448 2.600704 2.702920 6 7 8 9 10 6 N 0.000000 7 N 2.248908 0.000000 8 N 2.185341 1.355877 0.000000 9 N 8.194197 6.621388 6.150526 0.000000 10 N 15.700070 14.237148 13.677469 7.618101 0.000000 11 C 1.355114 1.320684 2.093987 7.820987 15.426421 12 C 1.322801 2.200261 1.340546 7.205434 14.616080 13 C 3.608998 2.433469 1.452897 4.899821 12.347104 14 C 4.479842 2.871577 2.438583 3.781214 11.383147 15 C 4.948750 3.752818 3.300854 3.599881 10.970445 16 C 5.588592 4.255087 4.233530 4.006916 11.099694 17 C 6.236927 5.251345 5.203872 4.750512 11.255117 18 C 6.541913 5.938242 5.589130 4.971205 11.047027 19 C 5.768160 5.415747 4.803708 4.950610 11.301053 20 C 4.813444 4.300697 3.570226 4.496920 11.427693 21 C 5.788818 4.337652 3.766108 2.409300 9.954506 22 C 7.090117 5.393131 5.047154 1.301408 8.877161 23 C 9.194372 7.249776 7.181136 2.308078 7.765921 24 C 9.308463 7.564079 7.255324 1.377885 6.864670 25 C 10.639355 8.978185 8.583852 2.460035 5.389106 26 C 11.810759 10.030698 9.737681 3.738025 4.831663 27 C 13.047984 11.334231 10.975037 4.877282 3.509790 28 C 13.230960 11.690140 11.190318 5.074878 2.594828 29 C 12.205094 10.809897 10.210079 4.229610 3.509115 30 C 10.877060 9.437015 8.871123 2.846463 4.831497 31 C 14.591290 13.096484 12.560587 6.476398 1.159922 32 H 2.152611 2.101276 3.135038 8.572863 16.180788 33 H 2.151436 3.228671 2.129194 7.357549 14.543236 34 H 5.857358 4.203938 4.463243 4.140346 11.240057 35 H 7.594060 7.021379 6.668090 5.353460 10.705999 36 H 6.041474 4.884293 4.041657 2.565250 9.717913 37 H 10.052507 8.026489 8.073482 3.350967 7.727635 38 H 11.845840 9.937847 9.777231 4.092175 5.633375 39 H 13.953307 12.167128 11.871089 5.839676 3.493080 40 H 12.528093 11.289681 10.592261 4.862599 3.491709 41 H 10.107841 8.819379 8.156773 2.479956 5.647437 42 H 3.935381 3.309551 2.069522 4.955990 12.142431 43 H 4.151595 2.791340 2.083561 5.099100 12.423677 11 12 13 14 15 11 C 0.000000 12 C 2.096435 0.000000 13 C 3.483580 2.538086 0.000000 14 C 4.057664 3.617012 1.517942 0.000000 15 C 4.682372 4.147295 2.692341 1.562572 0.000000 16 C 5.087357 5.079954 3.905997 2.592314 1.484247 17 C 5.866240 5.821407 5.015736 3.832083 2.457951 18 C 6.464616 5.986526 5.333599 4.371676 2.816234 19 C 5.911815 5.055679 4.528112 3.879590 2.420865 20 C 4.928601 3.957143 3.200158 2.687391 1.474655 21 C 5.487113 4.804683 2.597296 1.472104 1.579852 22 C 6.614734 6.184573 3.879603 2.622628 2.679676 23 C 8.503960 8.412533 6.082983 4.797760 4.887950 24 C 8.801116 8.389284 6.034967 4.838199 4.729805 25 C 10.203495 9.662220 7.313647 6.192319 5.965690 26 C 11.283281 10.874339 8.477870 7.334516 7.200415 27 C 12.577588 12.069120 9.684650 8.585522 8.372673 28 C 12.894509 12.184688 9.876639 8.854201 8.502262 29 C 11.970495 11.123782 8.904471 7.942253 7.493965 30 C 10.605524 9.820130 7.579325 6.573707 6.161600 31 C 14.292076 13.522078 11.236131 10.248842 9.859441 32 H 1.080419 3.140812 4.465897 4.873915 5.450973 33 H 3.154458 1.079609 2.878327 4.068381 4.457241 34 H 5.119487 5.464812 4.161345 2.758597 2.221447 35 H 7.535818 7.041368 6.357260 5.356788 3.798406 36 H 5.962120 4.904819 2.754141 2.180698 2.213575 37 H 9.274945 9.334958 7.026818 5.739406 5.864113 38 H 11.207351 10.981128 8.565915 7.387481 7.388757 39 H 13.425032 13.001544 10.590021 9.476426 9.318577 40 H 12.401913 11.409164 9.297652 8.423464 7.880496 41 H 9.936676 9.020446 6.884992 5.953987 5.439352 42 H 4.150537 2.669195 1.086476 2.178514 2.909847 43 H 3.903989 3.173100 1.092656 2.119879 3.555965 16 17 18 19 20 16 C 0.000000 17 C 1.345691 0.000000 18 C 2.413238 1.453758 0.000000 19 C 2.753976 2.368342 1.345297 0.000000 20 C 2.440925 2.735341 2.358593 1.331536 0.000000 21 C 2.637853 3.716849 4.023035 3.605218 2.645440 22 C 3.098582 4.108654 4.594137 4.538142 3.862807 23 C 4.743578 5.553811 6.251820 6.571072 6.128597 24 C 4.830346 5.517026 5.900529 6.100207 5.742342 25 C 6.078651 6.581229 6.767354 6.993526 6.794749 26 C 7.185327 7.686519 7.984537 8.308982 8.117811 27 C 8.381676 8.773020 8.934276 9.261843 9.169795 28 C 8.626968 8.904562 8.836342 9.084127 9.093547 29 C 7.739736 7.980083 7.762320 7.905805 7.941993 30 C 6.427801 6.770864 6.653126 6.772167 6.707123 31 C 9.986968 10.190093 10.036612 10.288793 10.369481 32 H 5.617209 6.327172 7.055074 6.651748 5.770505 33 H 5.560015 6.209272 6.128756 5.028329 3.978956 34 H 1.082242 2.111212 3.400029 3.835829 3.427105 35 H 3.304856 2.194069 1.088068 2.159838 3.330421 36 H 3.481041 4.373493 4.339417 3.668284 2.718913 37 H 5.570086 6.324320 7.110592 7.536012 7.137373 38 H 7.271229 7.860835 8.343439 8.721374 8.452702 39 H 9.260651 9.660747 9.894420 10.273429 10.174590 40 H 8.208874 8.350866 7.947380 8.014473 8.139396 41 H 5.845837 6.153627 5.881277 5.873169 5.823954 42 H 4.316973 5.268116 5.288976 4.280358 2.979633 43 H 4.686375 5.894675 6.305447 5.552894 4.230233 21 22 23 24 25 21 C 0.000000 22 C 1.477277 0.000000 23 C 3.892192 2.426734 0.000000 24 C 3.613996 2.218580 1.367069 0.000000 25 C 4.865444 3.589595 2.538773 1.475715 0.000000 26 C 6.095097 4.722276 3.026372 2.507953 1.400663 27 C 7.280280 5.974484 4.407552 3.778872 2.421616 28 C 7.451602 6.309779 5.208074 4.269868 2.794278 29 C 6.491956 5.521764 4.950130 3.765171 2.421932 30 C 5.132773 4.137418 3.769032 2.486789 1.400651 31 C 8.829400 7.727398 6.618800 5.704763 4.229185 32 H 6.312389 7.327798 9.045138 9.464469 10.896735 33 H 5.024888 6.473554 8.807173 8.622157 9.799884 34 H 2.973207 3.099826 4.336527 4.727098 6.067384 35 H 4.829938 5.199302 6.600361 6.157633 6.830366 36 H 1.085050 2.126605 4.480385 3.907400 4.941947 37 H 4.935284 3.486090 1.080196 2.210711 2.941919 38 H 6.290131 4.841760 2.734132 2.737468 2.162737 39 H 8.221392 6.866045 5.068282 4.652502 3.404298 40 H 6.952836 6.157621 5.890147 4.633016 3.404949 41 H 4.483463 3.744039 4.036364 2.679578 2.147978 42 H 2.760565 4.152820 6.488447 6.211706 7.357931 43 H 3.067089 4.092725 6.070942 6.113261 7.389805 26 27 28 29 30 26 C 0.000000 27 C 1.385099 0.000000 28 C 2.408038 1.400147 0.000000 29 C 2.788595 2.426306 1.399372 0.000000 30 C 2.413894 2.788479 2.407770 1.385531 0.000000 31 C 3.719466 2.453823 1.434908 2.454211 3.720004 32 H 11.917178 13.238686 13.626266 12.753589 11.378193 33 H 11.067125 12.193133 12.192399 11.061121 9.812787 34 H 7.029682 8.298676 8.716921 7.972379 6.642138 35 H 8.000373 8.828732 8.639910 7.577146 6.599507 36 H 6.248223 7.315466 7.312548 6.238814 4.951926 37 H 2.918589 4.248690 5.280230 5.302759 4.304548 38 H 1.084313 2.130887 3.384755 3.872758 3.402723 39 H 2.146384 1.084011 2.157887 3.408347 3.872476 40 H 3.872794 3.408469 2.157048 1.084205 2.147216 41 H 3.393126 3.871671 3.392257 2.144329 1.083230 42 H 8.601419 9.719065 9.760194 8.689928 7.425513 43 H 8.459103 9.678354 9.953367 9.068931 7.758525 31 32 33 34 35 31 C 0.000000 32 H 15.037376 0.000000 33 H 13.481765 4.170239 0.000000 34 H 10.107846 5.513834 6.091547 0.000000 35 H 9.751789 8.098448 7.129329 4.192069 0.000000 36 H 8.629506 6.884950 4.892756 3.984356 5.075231 37 H 6.619404 9.736872 9.783909 5.035996 7.399095 38 H 4.582682 11.769917 11.268968 6.954800 8.430697 39 H 2.675740 14.047880 13.162969 9.096938 9.776161 40 H 2.676270 13.228140 11.251396 8.562707 7.688520 41 H 4.595776 10.755115 8.945189 6.211641 5.860821 42 H 11.066107 5.199756 2.577426 4.785819 6.257358 43 H 11.312736 4.810989 3.528344 4.755886 7.308229 36 37 38 39 40 36 H 0.000000 37 H 5.553320 0.000000 38 H 6.589651 2.272845 0.000000 39 H 8.306669 4.701223 2.453615 0.000000 40 H 6.567356 6.321201 4.956927 4.303647 0.000000 41 H 4.169620 4.777429 4.296596 4.955671 2.475511 42 H 2.495190 7.495874 8.818419 10.675336 8.965669 43 H 3.204891 6.951512 8.470467 10.531140 9.522163 41 42 43 41 H 0.000000 42 H 6.630089 0.000000 43 H 7.159360 1.775825 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): 0.3231410 0.0641093 0.0618283 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 2861.3161215412 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 = 2861.2820376899 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.015370 -0.006863 0.005350 Rot= 1.000000 0.000156 -0.000124 -0.000739 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 3.33D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2864 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3342 326. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31434863 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 0.000578343 -0.000510019 0.000138572 2 9 -0.000759283 -0.000439448 0.000023871 3 9 -0.000302326 -0.000983406 0.000315016 4 8 0.000186528 0.000172861 0.000834070 5 1 -0.000091106 0.000237007 -0.000186371 6 7 0.000554946 0.000489227 -0.001700378 7 7 -0.000535145 0.000156352 0.000924333 8 7 0.000117218 -0.000964284 -0.001532004 9 7 -0.000010072 0.000101742 0.000673865 10 7 -0.000048084 -0.000013724 0.000142006 11 6 0.001019660 0.001367303 0.001407591 12 6 -0.001068952 -0.000799095 0.000276886 13 6 -0.000743167 0.000094787 -0.000204416 14 6 0.000449800 -0.001525897 0.000522219 15 6 -0.000605766 0.002602181 -0.001304684 16 6 0.000186226 -0.000587084 0.000018588 17 6 0.000995018 0.001345139 0.000441263 18 6 -0.000899627 -0.002204402 -0.000408213 19 6 0.000358929 0.003651546 0.000012154 20 6 0.000933166 -0.002696241 0.000420245 21 6 0.000211490 -0.000904168 0.000470831 22 6 -0.000815806 -0.000296054 -0.000173354 23 6 -0.000244164 0.000381097 -0.000438376 24 6 0.000522426 0.000273578 -0.000077827 25 6 0.000025412 0.000385820 0.000008983 26 6 0.000101500 -0.000045981 -0.000261827 27 6 -0.000062210 0.000339402 0.000345276 28 6 0.000007020 -0.000343989 -0.000200685 29 6 -0.000153503 0.000222119 0.000450933 30 6 0.000013380 -0.000678639 -0.000309189 31 6 0.000033635 0.000159408 -0.000024303 32 1 0.000065578 0.000144301 0.000127858 33 1 -0.000039342 0.000008505 -0.000069868 34 1 -0.000015384 0.000120469 -0.000122620 35 1 0.000006080 0.000074185 -0.000135552 36 1 0.000005512 0.000097651 -0.000216974 37 1 0.000026647 -0.000013208 -0.000225712 38 1 -0.000003413 0.000055672 0.000036242 39 1 0.000022102 0.000044362 -0.000026766 40 1 -0.000011001 -0.000091951 -0.000016445 41 1 0.000009151 0.000031895 -0.000041730 42 1 -0.000164268 0.000402039 -0.000113526 43 1 0.000142851 0.000138939 0.000200016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651546 RMS 0.000717356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180661 RMS 0.000474623 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= -2.15D-04 DEPred=-2.82D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 5.0454D-01 2.7682D-01 Trust test= 7.64D-01 RLast= 9.23D-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 0.01767 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 0.02475 Eigenvalues --- 0.02496 0.02522 0.02535 0.02554 0.02594 Eigenvalues --- 0.02709 0.02837 0.04538 0.04564 0.05098 Eigenvalues --- 0.05629 0.09122 0.09167 0.11239 0.12598 Eigenvalues --- 0.14401 0.15752 0.15879 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.17720 0.19401 0.20516 0.21267 Eigenvalues --- 0.22012 0.22130 0.22643 0.22952 0.23287 Eigenvalues --- 0.23456 0.23807 0.23951 0.24157 0.24499 Eigenvalues --- 0.24631 0.24914 0.24971 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30096 0.30484 0.30536 Eigenvalues --- 0.31224 0.32620 0.33325 0.34081 0.34737 Eigenvalues --- 0.34906 0.34991 0.35073 0.35216 0.35318 Eigenvalues --- 0.35399 0.35420 0.35469 0.35584 0.35723 Eigenvalues --- 0.35899 0.35952 0.35966 0.36775 0.37934 Eigenvalues --- 0.40247 0.41923 0.42537 0.45712 0.45969 Eigenvalues --- 0.46749 0.46794 0.47939 0.48311 0.49300 Eigenvalues --- 0.49737 0.50079 0.51595 0.52371 0.54095 Eigenvalues --- 0.54807 0.55305 0.56856 0.58027 0.60513 Eigenvalues --- 0.62305 0.64178 1.28142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.26369656D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20946 -0.20946 Iteration 1 RMS(Cart)= 0.02262657 RMS(Int)= 0.00009832 Iteration 2 RMS(Cart)= 0.00025157 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29407 -0.00011 -0.00005 -0.00028 -0.00033 3.29374 R2 3.24027 -0.00012 -0.00046 -0.00066 -0.00112 3.23915 R3 2.53514 0.00083 0.00094 0.00188 0.00282 2.53796 R4 2.55099 -0.00062 -0.00083 -0.00155 -0.00238 2.54861 R5 1.84775 0.00010 -0.00120 -0.00073 -0.00193 1.84581 R6 2.60471 -0.00050 -0.00004 -0.00086 -0.00090 2.60380 R7 2.56079 -0.00024 0.00076 0.00025 0.00102 2.56181 R8 2.49973 -0.00028 0.00141 0.00071 0.00212 2.50185 R9 2.56224 -0.00152 0.00027 -0.00215 -0.00188 2.56035 R10 2.49573 0.00029 -0.00029 0.00018 -0.00012 2.49562 R11 2.53327 -0.00003 -0.00100 -0.00082 -0.00181 2.53145 R12 2.74558 0.00054 0.00041 0.00146 0.00187 2.74745 R13 2.45930 0.00034 0.00040 0.00073 0.00113 2.46043 R14 2.60382 -0.00059 0.00073 -0.00044 0.00030 2.60412 R15 2.19193 0.00013 0.00024 0.00026 0.00051 2.19244 R16 2.04170 -0.00020 -0.00007 -0.00051 -0.00057 2.04112 R17 2.04017 -0.00003 -0.00020 -0.00022 -0.00042 2.03975 R18 2.86850 -0.00022 -0.00005 -0.00063 -0.00067 2.86782 R19 2.05314 0.00027 -0.00046 0.00030 -0.00016 2.05298 R20 2.06482 0.00007 -0.00067 -0.00034 -0.00102 2.06380 R21 2.95283 -0.00035 0.00147 0.00131 0.00278 2.95561 R22 2.78187 -0.00003 -0.00087 -0.00121 -0.00208 2.77979 R23 2.80482 -0.00048 -0.00076 -0.00210 -0.00286 2.80196 R24 2.78669 -0.00175 -0.00051 -0.00468 -0.00519 2.78150 R25 2.98549 0.00093 0.00043 0.00262 0.00306 2.98855 R26 2.54299 -0.00003 -0.00002 -0.00010 -0.00013 2.54286 R27 2.04514 -0.00012 -0.00008 -0.00034 -0.00042 2.04472 R28 2.74721 -0.00053 -0.00054 -0.00127 -0.00181 2.74539 R29 2.54224 0.00147 0.00090 0.00299 0.00390 2.54614 R30 2.05615 -0.00001 -0.00016 -0.00013 -0.00029 2.05586 R31 2.51624 0.00182 0.00100 0.00327 0.00427 2.52051 R32 2.79165 -0.00000 0.00007 0.00005 0.00012 2.79177 R33 2.05045 -0.00001 -0.00035 -0.00028 -0.00063 2.04981 R34 2.58339 0.00025 -0.00006 0.00031 0.00025 2.58363 R35 2.04127 -0.00010 -0.00019 -0.00038 -0.00057 2.04070 R36 2.78870 0.00014 0.00007 0.00036 0.00043 2.78913 R37 2.64687 0.00001 0.00040 0.00032 0.00073 2.64759 R38 2.64685 -0.00043 0.00052 -0.00038 0.00014 2.64699 R39 2.61746 0.00036 -0.00024 0.00044 0.00020 2.61766 R40 2.04906 -0.00006 -0.00042 -0.00045 -0.00087 2.04818 R41 2.64590 -0.00028 0.00045 -0.00017 0.00028 2.64617 R42 2.04848 -0.00005 -0.00029 -0.00034 -0.00063 2.04786 R43 2.64443 -0.00014 0.00030 -0.00003 0.00028 2.64471 R44 2.71158 0.00016 -0.00046 -0.00001 -0.00047 2.71111 R45 2.61827 0.00042 -0.00028 0.00049 0.00021 2.61848 R46 2.04885 -0.00009 -0.00024 -0.00040 -0.00064 2.04821 R47 2.04701 0.00005 -0.00028 -0.00009 -0.00037 2.04663 A1 1.55580 -0.00043 0.00105 -0.00061 0.00041 1.55621 A2 1.86690 -0.00038 0.00012 -0.00185 -0.00174 1.86516 A3 1.79839 -0.00169 0.00138 -0.00455 -0.00317 1.79522 A4 1.79670 -0.00100 0.00123 -0.00271 -0.00149 1.79521 A5 1.90886 0.00034 0.00042 0.00108 0.00150 1.91036 A6 2.09513 0.00049 0.00024 0.00190 0.00213 2.09727 A7 2.27903 -0.00083 -0.00065 -0.00306 -0.00371 2.27532 A8 1.95068 -0.00021 -0.00011 -0.00078 -0.00091 1.94977 A9 1.99617 0.00152 -0.00187 0.00417 0.00230 1.99846 A10 2.16119 -0.00078 0.00128 -0.00194 -0.00066 2.16054 A11 2.12582 -0.00074 0.00058 -0.00222 -0.00164 2.12418 A12 1.92462 0.00083 -0.00115 0.00204 0.00088 1.92550 A13 2.21412 -0.00048 0.00119 -0.00088 0.00030 2.21442 A14 2.14444 -0.00035 -0.00003 -0.00114 -0.00118 2.14326 A15 1.92543 0.00098 -0.00125 0.00283 0.00157 1.92700 A16 1.89029 -0.00058 0.00106 -0.00469 -0.00363 1.88666 A17 1.90332 0.00003 0.00023 0.00444 0.00466 1.90798 A18 1.96320 -0.00050 0.00112 -0.00402 -0.00290 1.96030 A19 1.87571 -0.00007 -0.00046 0.00244 0.00196 1.87767 A20 1.90519 0.00015 -0.00073 -0.00068 -0.00140 1.90378 A21 1.97379 0.00095 0.00051 0.00503 0.00551 1.97930 A22 2.00575 0.00065 -0.00246 0.00207 -0.00039 2.00536 A23 2.00529 -0.00029 0.00078 -0.00026 0.00051 2.00580 A24 2.12659 -0.00172 0.00129 -0.01023 -0.00894 2.11765 A25 2.10480 -0.00045 -0.00042 0.00000 -0.00042 2.10437 A26 2.03470 0.00049 -0.00046 0.00285 0.00238 2.03708 A27 2.17176 -0.00096 0.00181 -0.00755 -0.00573 2.16603 A28 1.94019 0.00043 -0.00029 0.00175 0.00144 1.94164 A29 2.07346 0.00001 -0.00085 0.00075 -0.00011 2.07335 A30 2.09392 -0.00018 0.00030 0.00202 0.00232 2.09624 A31 2.10318 -0.00042 0.00033 -0.00212 -0.00180 2.10138 A32 2.07804 0.00028 -0.00051 0.00117 0.00066 2.07870 A33 2.10183 0.00014 0.00019 0.00096 0.00115 2.10299 A34 2.11328 -0.00049 -0.00005 -0.00167 -0.00173 2.11156 A35 2.07698 -0.00001 -0.00002 -0.00007 -0.00009 2.07689 A36 2.07769 0.00051 0.00027 0.00193 0.00220 2.07988 A37 2.01639 0.00064 0.00033 0.00360 0.00392 2.02030 A38 2.07077 -0.00025 0.00012 -0.00121 -0.00110 2.06967 A39 2.17833 -0.00038 0.00027 -0.00169 -0.00145 2.17689 A40 2.15641 -0.00218 -0.00136 -0.00736 -0.00871 2.14770 A41 2.07163 -0.00171 0.00076 -0.00516 -0.00441 2.06722 A42 2.12435 0.00052 -0.00144 0.00043 -0.00102 2.12333 A43 2.07959 0.00119 0.00106 0.00447 0.00552 2.08511 A44 2.19124 0.00070 -0.00012 0.00053 0.00042 2.19166 A45 2.02827 -0.00069 -0.00095 -0.00055 -0.00151 2.02677 A46 2.13661 0.00101 -0.00144 0.00033 -0.00111 2.13550 A47 1.93669 -0.00097 0.00066 -0.00283 -0.00217 1.93452 A48 1.94196 0.00007 0.00092 0.00117 0.00209 1.94405 A49 1.99019 0.00039 -0.00073 0.00080 0.00004 1.99023 A50 2.19670 -0.00008 -0.00008 -0.00038 -0.00046 2.19624 A51 2.09625 -0.00032 0.00082 -0.00048 0.00034 2.09659 A52 1.93043 0.00038 -0.00083 0.00066 -0.00020 1.93023 A53 2.10430 -0.00039 0.00003 -0.00157 -0.00154 2.10275 A54 2.24839 0.00001 0.00079 0.00101 0.00180 2.25019 A55 1.99767 -0.00014 0.00064 -0.00011 0.00052 1.99819 A56 2.07803 -0.00011 0.00041 -0.00001 0.00041 2.07844 A57 2.20746 0.00025 -0.00105 0.00009 -0.00096 2.20650 A58 2.11781 0.00023 -0.00088 0.00010 -0.00078 2.11703 A59 2.08815 -0.00010 0.00036 -0.00004 0.00033 2.08848 A60 2.07722 -0.00013 0.00051 -0.00006 0.00045 2.07768 A61 2.10748 0.00005 -0.00032 -0.00004 -0.00036 2.10713 A62 2.10243 0.00000 0.00055 0.00047 0.00102 2.10345 A63 2.07321 -0.00006 -0.00023 -0.00042 -0.00066 2.07256 A64 2.08857 0.00002 -0.00055 -0.00034 -0.00088 2.08768 A65 2.09899 0.00001 -0.00054 -0.00035 -0.00088 2.09810 A66 2.09562 -0.00003 0.00109 0.00068 0.00177 2.09738 A67 2.09704 -0.00005 0.00119 0.00071 0.00190 2.09894 A68 2.09232 0.00008 -0.00046 -0.00009 -0.00055 2.09178 A69 2.09381 -0.00003 -0.00073 -0.00063 -0.00135 2.09246 A70 2.08861 0.00000 -0.00092 -0.00071 -0.00164 2.08697 A71 2.09512 0.00000 0.00115 0.00088 0.00203 2.09715 A72 2.09945 -0.00000 -0.00023 -0.00016 -0.00039 2.09906 A73 2.10741 0.00011 0.00009 0.00044 0.00053 2.10794 A74 2.07976 -0.00006 0.00087 0.00046 0.00132 2.08108 A75 2.09602 -0.00005 -0.00096 -0.00090 -0.00185 2.09417 A76 3.14336 -0.00015 0.00055 -0.00715 -0.00660 3.13676 A77 3.14135 0.00002 -0.00008 0.00078 0.00070 3.14204 D1 0.00138 0.00034 -0.00201 0.01367 0.01165 0.01304 D2 3.13280 0.00019 -0.00139 0.00637 0.00499 3.13778 D3 -0.00310 -0.00032 0.00184 -0.01312 -0.01128 -0.01438 D4 3.12672 -0.00012 0.00157 -0.00515 -0.00359 3.12313 D5 -0.84329 0.00018 0.00003 -0.00062 -0.00058 -0.84386 D6 1.70759 -0.00061 -0.00046 -0.00892 -0.00938 1.69820 D7 2.92864 0.00005 -0.00098 -0.00717 -0.00817 2.92048 D8 -0.00823 0.00003 0.00008 0.00145 0.00153 -0.00670 D9 3.13598 -0.00008 0.00049 -0.00268 -0.00219 3.13379 D10 0.00414 0.00012 -0.00094 0.00376 0.00281 0.00695 D11 -3.13414 -0.00002 -0.00236 -0.00225 -0.00462 -3.13877 D12 -0.00559 0.00024 -0.00133 0.00789 0.00655 0.00096 D13 3.11897 0.00013 -0.00091 0.00356 0.00263 3.12160 D14 0.00868 -0.00016 0.00078 -0.00580 -0.00502 0.00365 D15 -3.13548 -0.00006 0.00037 -0.00176 -0.00139 -3.13686 D16 0.00087 -0.00023 0.00150 -0.00761 -0.00613 -0.00526 D17 3.13931 -0.00010 0.00285 -0.00189 0.00095 3.14027 D18 -3.12130 -0.00013 0.00099 -0.00275 -0.00177 -3.12307 D19 0.01714 0.00001 0.00235 0.00298 0.00532 0.02245 D20 -0.84128 -0.00027 0.00428 -0.00197 0.00230 -0.83898 D21 -2.99686 0.00011 0.00298 0.00432 0.00730 -2.98956 D22 1.21491 0.00023 0.00313 0.00531 0.00845 1.22336 D23 2.27915 -0.00039 0.00483 -0.00729 -0.00247 2.27669 D24 0.12358 -0.00001 0.00353 -0.00100 0.00253 0.12610 D25 -1.94784 0.00011 0.00367 -0.00000 0.00367 -1.94417 D26 0.00075 -0.00025 0.00159 -0.01012 -0.00853 -0.00779 D27 -3.13131 -0.00012 0.00101 -0.00329 -0.00228 -3.13359 D28 -0.00327 0.00000 -0.00012 -0.00039 -0.00051 -0.00377 D29 -3.13847 0.00009 -0.00093 0.00410 0.00317 -3.13530 D30 1.16485 0.00037 -0.00009 0.01584 0.01575 1.18060 D31 -1.33998 0.00022 0.00188 0.01958 0.02147 -1.31851 D32 -2.64693 0.00061 0.00150 0.02286 0.02437 -2.62256 D33 -3.00569 -0.00002 0.00115 0.00911 0.01025 -2.99544 D34 0.77267 -0.00017 0.00312 0.01285 0.01597 0.78863 D35 -0.53428 0.00023 0.00273 0.01613 0.01887 -0.51541 D36 -0.90827 -0.00018 0.00061 0.00745 0.00806 -0.90021 D37 2.87009 -0.00033 0.00259 0.01119 0.01377 2.88386 D38 1.56314 0.00007 0.00220 0.01447 0.01668 1.57982 D39 -0.03069 -0.00014 0.00292 0.00019 0.00310 -0.02759 D40 -2.58507 -0.00025 0.00103 0.00512 0.00614 -2.57893 D41 2.46349 0.00009 0.00193 -0.00274 -0.00080 2.46269 D42 -0.09089 -0.00002 0.00004 0.00219 0.00224 -0.08865 D43 0.08297 -0.00017 0.00177 -0.00253 -0.00076 0.08221 D44 2.66726 -0.00004 0.00169 0.00023 0.00192 2.66918 D45 -2.37720 -0.00086 0.00027 -0.01155 -0.01128 -2.38847 D46 0.20709 -0.00073 0.00019 -0.00879 -0.00859 0.19849 D47 -2.93427 0.00029 -0.00145 0.00705 0.00561 -2.92867 D48 0.22502 0.00022 -0.00164 0.00616 0.00453 0.22954 D49 -0.30480 -0.00009 0.00092 -0.00041 0.00051 -0.30429 D50 2.85449 -0.00015 0.00073 -0.00129 -0.00057 2.85392 D51 2.23478 0.00025 -0.00024 0.00716 0.00693 2.24171 D52 -0.88911 0.00018 -0.00043 0.00628 0.00585 -0.88326 D53 0.11354 0.00028 -0.00140 -0.00170 -0.00309 0.11045 D54 3.12514 0.00030 0.00150 -0.00391 -0.00239 3.12275 D55 -2.46789 0.00013 -0.00310 0.00248 -0.00062 -2.46851 D56 0.54372 0.00015 -0.00021 0.00026 0.00007 0.54379 D57 1.28370 -0.00029 -0.00148 -0.00469 -0.00618 1.27752 D58 -1.98788 -0.00027 0.00142 -0.00691 -0.00549 -1.99337 D59 -0.20748 0.00017 -0.00095 0.00211 0.00116 -0.20631 D60 -2.55852 0.00012 -0.00163 0.00339 0.00175 -2.55677 D61 2.27852 0.00075 -0.00247 0.01021 0.00775 2.28627 D62 -0.07252 0.00071 -0.00315 0.01149 0.00834 -0.06418 D63 3.13118 0.00010 -0.00172 0.00238 0.00066 3.13184 D64 -0.19894 0.00020 -0.00054 0.00354 0.00300 -0.19594 D65 -0.02835 0.00016 -0.00153 0.00328 0.00175 -0.02660 D66 2.92471 0.00027 -0.00035 0.00444 0.00409 2.92880 D67 -2.81591 -0.00010 0.00083 -0.00364 -0.00282 -2.81873 D68 0.51692 -0.00009 -0.00289 -0.00720 -0.01009 0.50682 D69 0.51025 -0.00014 -0.00032 -0.00459 -0.00492 0.50533 D70 -2.44011 -0.00013 -0.00403 -0.00815 -0.01220 -2.45231 D71 -0.27453 0.00008 0.00098 0.00387 0.00484 -0.26969 D72 2.66248 0.00010 0.00493 0.00780 0.01271 2.67519 D73 2.74346 -0.00012 0.00246 -0.00402 -0.00156 2.74190 D74 -0.26407 0.00003 -0.00073 -0.00132 -0.00204 -0.26611 D75 -0.10264 -0.00001 -0.00005 0.01252 0.01247 -0.09017 D76 3.02821 -0.00016 0.00060 0.00482 0.00542 3.03363 D77 1.22422 0.00045 -0.00007 0.01317 0.01310 1.23732 D78 -1.92812 0.00030 0.00058 0.00548 0.00606 -1.92206 D79 -2.70999 0.00009 0.00051 0.01033 0.01084 -2.69915 D80 0.42086 -0.00006 0.00116 0.00263 0.00379 0.42465 D81 0.00426 0.00025 -0.00140 0.01064 0.00924 0.01351 D82 3.13891 0.00015 -0.00051 0.00576 0.00525 -3.13902 D83 -3.12432 0.00004 -0.00110 0.00185 0.00075 -3.12357 D84 0.01033 -0.00006 -0.00021 -0.00303 -0.00324 0.00709 D85 -2.95903 -0.00004 0.00032 -0.00195 -0.00163 -2.96066 D86 0.18344 -0.00005 0.00033 -0.00230 -0.00197 0.18146 D87 0.18979 0.00006 -0.00060 0.00313 0.00253 0.19232 D88 -2.95092 0.00005 -0.00060 0.00278 0.00218 -2.94874 D89 -3.13236 -0.00001 -0.00016 -0.00048 -0.00064 -3.13300 D90 0.02104 -0.00000 -0.00054 -0.00063 -0.00117 0.01987 D91 0.00836 -0.00000 -0.00017 -0.00013 -0.00030 0.00806 D92 -3.12142 0.00000 -0.00055 -0.00028 -0.00083 -3.12225 D93 3.13445 0.00000 0.00025 0.00034 0.00058 3.13504 D94 -0.00629 0.00001 0.00038 0.00071 0.00109 -0.00520 D95 -0.00628 -0.00000 0.00025 -0.00001 0.00025 -0.00603 D96 3.13616 0.00000 0.00038 0.00037 0.00075 3.13691 D97 -0.00464 0.00000 -0.00003 0.00006 0.00003 -0.00461 D98 -3.14040 0.00001 -0.00012 0.00010 -0.00002 -3.14042 D99 3.12533 -0.00000 0.00035 0.00022 0.00057 3.12590 D100 -0.01042 0.00000 0.00026 0.00025 0.00051 -0.00991 D101 -0.00124 0.00000 0.00015 0.00014 0.00029 -0.00094 D102 -3.13979 0.00001 0.00001 0.00025 0.00026 -3.13953 D103 3.13453 -0.00000 0.00023 0.00011 0.00034 3.13487 D104 -0.00403 0.00000 0.00009 0.00022 0.00031 -0.00372 D105 0.00328 -0.00001 -0.00006 -0.00028 -0.00035 0.00293 D106 -3.14028 0.00000 -0.00017 -0.00005 -0.00022 -3.14050 D107 -3.14135 -0.00001 0.00008 -0.00039 -0.00031 3.14152 D108 -0.00173 -0.00000 -0.00003 -0.00016 -0.00019 -0.00192 D109 0.00053 0.00001 -0.00014 0.00021 0.00007 0.00061 D110 3.14127 0.00000 -0.00027 -0.00016 -0.00043 3.14084 D111 -3.13909 0.00000 -0.00003 -0.00002 -0.00005 -3.13914 D112 0.00165 -0.00001 -0.00016 -0.00040 -0.00056 0.00109 Item Value Threshold Converged? Maximum Force 0.002181 0.000002 NO RMS Force 0.000475 0.000001 NO Maximum Displacement 0.123630 0.000006 NO RMS Displacement 0.022629 0.000004 NO Predicted change in Energy=-1.139301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666875 5.273805 7.286149 2 9 0 -1.122365 8.007428 3.903784 3 9 0 3.878491 9.683203 3.908824 4 8 0 3.112757 5.635658 4.852033 5 1 0 3.307299 5.405605 3.922897 6 7 0 5.289065 7.462951 0.945982 7 7 0 4.403140 6.038681 2.447145 8 7 0 4.985261 7.086944 3.078003 9 7 0 2.049273 7.520327 8.464471 10 7 0 -0.470388 9.380156 15.410136 11 6 0 4.609615 6.311775 1.171672 12 6 0 5.502349 7.923737 2.168668 13 6 0 4.952601 7.176229 4.528778 14 6 0 3.546110 6.929648 5.042633 15 6 0 2.432846 8.021513 4.921384 16 6 0 1.068729 7.548105 4.584392 17 6 0 0.113948 8.424410 4.222194 18 6 0 0.353798 9.846271 4.399416 19 6 0 1.641824 10.235727 4.330931 20 6 0 2.664830 9.384046 4.415219 21 6 0 3.082946 7.561456 6.287681 22 6 0 2.301821 6.895740 7.350321 23 6 0 1.014595 5.493916 8.855916 24 6 0 1.320525 6.737833 9.333739 25 6 0 0.936541 7.290940 10.647144 26 6 0 0.387821 6.477448 11.647178 27 6 0 0.022198 7.010888 12.872149 28 6 0 0.208342 8.377312 13.115180 29 6 0 0.761493 9.200350 12.127616 30 6 0 1.120988 8.655223 10.905487 31 6 0 -0.166200 8.934616 14.383003 32 1 0 4.256859 5.658737 0.386972 33 1 0 6.016720 8.833860 2.437323 34 1 0 0.847738 6.490851 4.648783 35 1 0 -0.465842 10.473474 4.743459 36 1 0 3.719596 8.340220 6.693646 37 1 0 0.447418 4.705983 9.328826 38 1 0 0.251234 5.415407 11.479411 39 1 0 -0.400477 6.373738 13.640098 40 1 0 0.905770 10.257588 12.317872 41 1 0 1.548966 9.286136 10.136239 42 1 0 5.331108 8.153394 4.815357 43 1 0 5.598779 6.404668 4.952887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.166522 0.000000 3 F 5.978324 5.274165 0.000000 4 O 2.854195 4.945779 4.225945 0.000000 5 H 3.744306 5.137293 4.315588 0.976763 0.000000 6 N 7.623014 7.081771 3.962028 4.830378 4.125784 7 N 5.611429 6.043920 3.961603 2.758805 1.944093 8 N 5.657531 6.231557 2.942068 2.959677 2.521171 9 N 2.565450 5.576417 5.364511 4.211019 5.165324 10 N 9.350357 11.606275 12.299787 11.761536 12.728890 11 C 6.864687 6.572311 4.403756 4.030234 3.175911 12 C 6.922543 6.848684 2.959861 4.259801 3.773135 13 C 4.692367 6.163337 2.796957 2.421338 2.491830 14 C 3.362544 4.924758 2.996341 1.377873 1.906187 15 C 3.705229 3.698005 2.424124 2.481813 2.933364 16 C 3.581858 2.339893 3.593021 2.811963 3.168451 17 C 4.661085 1.343029 3.981777 4.143271 4.404573 18 C 5.564606 2.409575 3.562406 5.054303 5.354415 19 C 5.775344 3.576103 2.342250 4.857553 5.125464 20 C 5.111970 4.061957 1.348667 3.800245 4.059943 21 C 2.869763 4.854534 3.285371 2.402222 3.207839 22 C 1.742971 4.983926 4.701035 2.913223 3.870236 23 C 1.714085 5.950459 7.087013 4.522549 5.440494 24 C 2.540859 6.088021 6.681923 4.951017 5.916022 25 C 3.987294 7.086986 7.731943 6.407744 7.374991 26 C 4.701416 8.036272 9.074347 7.369388 8.326868 27 C 6.076662 9.095862 10.116988 8.704313 9.667365 28 C 6.762890 9.314367 9.996616 9.177793 10.145573 29 C 6.298991 8.520763 8.803259 8.436206 9.391413 30 C 4.983130 7.380794 7.590379 7.051894 8.006031 31 C 8.193109 10.563521 11.252925 10.605379 11.572940 32 H 7.379352 6.842541 5.361243 4.609368 3.669946 33 H 7.423359 7.334851 2.731066 4.948972 4.615282 34 H 3.017927 2.595446 4.463643 2.429604 2.784621 35 H 6.168494 2.686533 4.493815 6.018524 6.371281 36 H 3.737328 5.598095 3.095817 3.327829 4.056970 37 H 2.445819 6.541777 8.119200 5.292447 6.155685 38 H 4.428041 8.123761 9.417264 7.222116 8.151107 39 H 6.771741 9.898782 11.133724 9.493032 10.445520 40 H 7.122894 8.942787 8.937510 9.053827 9.989229 41 H 4.922979 6.900333 6.660709 6.610163 7.533650 42 H 5.274794 6.519171 2.296130 3.355804 3.527412 43 H 4.709866 6.988794 3.846849 2.604200 2.703680 6 7 8 9 10 6 N 0.000000 7 N 2.250977 0.000000 8 N 2.186136 1.354881 0.000000 9 N 8.187015 6.629040 6.149950 0.000000 10 N 15.686259 14.246258 13.678613 7.619050 0.000000 11 C 1.355652 1.320623 2.091912 7.823098 15.425799 12 C 1.323924 2.199828 1.339586 7.191912 14.599014 13 C 3.609965 2.434978 1.453887 4.902794 12.355972 14 C 4.483843 2.874870 2.440424 3.781322 11.385182 15 C 4.926844 3.733033 3.284249 3.598858 10.967616 16 C 5.572837 4.238453 4.221505 4.002156 11.087021 17 C 6.199984 5.219164 5.179545 4.749712 11.243885 18 C 6.477907 5.891204 5.550718 4.980896 11.051357 19 C 5.696361 5.365511 4.760591 4.962415 11.311155 20 C 4.755293 4.252823 3.528346 4.499867 11.433189 21 C 5.780174 4.337220 3.761117 2.410100 9.957562 22 C 7.089493 5.402891 5.048773 1.302005 8.877955 23 C 9.204089 7.269894 7.189452 2.308708 7.763107 24 C 9.307501 7.577368 7.258540 1.378042 6.863807 25 C 10.634219 8.990298 8.586364 2.460662 5.387983 26 C 11.811393 10.047682 9.743650 3.738669 4.829295 27 C 13.045218 11.349826 10.980122 4.878134 3.506772 28 C 13.218895 11.699252 11.190573 5.074697 2.594840 29 C 12.187961 10.815233 10.207948 4.230779 3.510669 30 C 10.862141 9.442582 8.869138 2.847501 4.832171 31 C 14.576668 13.104580 12.560035 6.475921 1.160189 32 H 2.152471 2.100016 3.132410 8.578166 16.183056 33 H 2.152434 3.227501 2.127462 7.334338 14.514644 34 H 5.863539 4.206251 4.465621 4.130736 11.220172 35 H 7.523499 6.974771 6.629997 5.375204 10.722564 36 H 6.022331 4.878225 4.030569 2.568661 9.727005 37 H 10.065510 8.048687 8.082932 3.351654 7.724804 38 H 11.854337 9.960353 9.787171 4.093104 5.629438 39 H 13.953417 12.184794 11.877403 5.839782 3.489480 40 H 12.503726 11.289908 10.586332 4.863014 3.496541 41 H 10.088269 8.821249 8.152501 2.482579 5.648064 42 H 3.930718 3.307803 2.067686 4.948459 12.141319 43 H 4.155860 2.800400 2.087366 5.116142 12.451602 11 12 13 14 15 11 C 0.000000 12 C 2.095089 0.000000 13 C 3.483544 2.535963 0.000000 14 C 4.061668 3.615903 1.517586 0.000000 15 C 4.660673 4.124179 2.686598 1.564041 0.000000 16 C 5.070803 5.062984 3.902031 2.594203 1.482732 17 C 5.829232 5.788135 5.006447 3.832384 2.455297 18 C 6.404919 5.931269 5.319290 4.371644 2.815073 19 C 5.846888 4.992427 4.512307 3.881105 2.424271 20 C 4.872539 3.902692 3.181390 2.682232 1.471909 21 C 5.483245 4.790723 2.595718 1.471002 1.581471 22 C 6.621377 6.176543 3.881548 2.621990 2.680348 23 C 8.522950 8.412090 6.087873 4.796981 4.886792 24 C 8.810164 8.380469 6.039190 4.837728 4.727999 25 C 10.209546 9.650471 7.319583 6.192813 5.962969 26 C 11.295452 10.867028 8.485113 7.334800 7.197401 27 C 12.587070 12.059430 9.692680 8.586378 8.369424 28 C 12.895156 12.167923 9.883162 8.854515 8.497841 29 C 11.965978 11.103427 8.910937 7.944002 7.490852 30 C 10.602331 9.801193 7.584925 6.575095 6.158900 31 C 14.290800 13.503492 11.242766 10.249081 9.854493 32 H 1.080115 3.139412 4.465579 4.878069 5.428685 33 H 3.153209 1.079387 2.873026 4.064182 4.435608 34 H 5.125826 5.465302 4.163417 2.762040 2.220316 35 H 7.472461 6.982121 6.346451 5.361339 3.800811 36 H 5.949699 4.881300 2.749878 2.178452 2.213190 37 H 9.297399 9.336709 7.031305 5.737424 5.861759 38 H 11.227131 10.979794 8.574068 7.387913 7.386403 39 H 13.437504 12.993827 10.597905 9.476339 9.314444 40 H 12.390549 11.383398 9.302774 8.424707 7.876550 41 H 9.928638 8.998197 6.890577 5.957050 5.438311 42 H 4.145908 2.662148 1.086392 2.176104 2.903197 43 H 3.909560 3.173128 1.092118 2.120640 3.555040 16 17 18 19 20 16 C 0.000000 17 C 1.345625 0.000000 18 C 2.413899 1.452799 0.000000 19 C 2.759708 2.372151 1.347360 0.000000 20 C 2.438614 2.732245 2.356857 1.333794 0.000000 21 C 2.637886 3.718317 4.029166 3.613506 2.646275 22 C 3.097815 4.112031 4.605243 4.550585 3.865005 23 C 4.740100 5.556109 6.264187 6.584351 6.129942 24 C 4.824546 5.516182 5.911386 6.112821 5.744688 25 C 6.069644 6.575820 6.775206 7.004552 6.797424 26 C 7.175855 7.680890 7.992508 8.320136 8.119995 27 C 8.370827 8.765169 8.940725 9.272280 9.172516 28 C 8.614070 8.893612 8.839883 9.092393 9.095998 29 C 7.728165 7.969762 7.765855 7.914246 7.945912 30 C 6.417529 6.762678 6.658538 6.781891 6.711051 31 C 9.972975 10.177467 10.038601 10.295921 10.371762 32 H 5.599305 6.286620 6.990639 6.583468 5.713077 33 H 5.544879 6.180302 6.078114 4.968973 3.930641 34 H 1.082021 2.111653 3.400736 3.841314 3.424464 35 H 3.307264 2.192382 1.087915 2.160777 3.331022 36 H 3.479007 4.372169 4.342842 3.673214 2.719069 37 H 5.565370 6.325788 7.122528 7.548750 7.137558 38 H 7.263470 7.857491 8.352808 8.733269 8.454488 39 H 9.248974 9.652296 9.900385 10.283314 10.176269 40 H 8.196010 8.338318 7.948321 8.020816 8.143052 41 H 5.837327 6.146363 5.886706 5.883191 5.829649 42 H 4.311333 5.257762 5.273752 4.263988 2.963723 43 H 4.686640 5.890386 6.297682 5.542683 4.215903 21 22 23 24 25 21 C 0.000000 22 C 1.477341 0.000000 23 C 3.892124 2.426702 0.000000 24 C 3.614270 2.218518 1.367201 0.000000 25 C 4.866739 3.590155 2.538481 1.475942 0.000000 26 C 6.096145 4.722430 3.025115 2.507935 1.401047 27 C 7.281931 5.974992 4.406380 3.778962 2.421796 28 C 7.452765 6.309620 5.206279 4.268974 2.793148 29 C 6.494610 5.523259 4.950327 3.765934 2.422454 30 C 5.135147 4.138762 3.769074 2.487286 1.400724 31 C 8.830444 7.727015 6.616750 5.703619 4.227806 32 H 6.310054 7.337614 9.069866 9.477929 10.906867 33 H 5.005128 6.457115 8.796296 8.602798 9.777013 34 H 2.971251 3.094608 4.326857 4.715224 6.052137 35 H 4.843384 5.220715 6.625708 6.181973 6.851912 36 H 1.084714 2.127869 4.482621 3.910662 4.947376 37 H 4.934399 3.485446 1.079894 2.211505 2.942654 38 H 6.291119 4.842074 2.733424 2.737901 2.163317 39 H 8.222101 6.865580 5.066055 4.651789 3.403916 40 H 6.955029 6.158534 5.889784 4.633115 3.404891 41 H 4.487651 3.747282 4.038033 2.681425 2.148696 42 H 2.751792 4.145397 6.483150 6.205188 7.352944 43 H 3.073964 4.105944 6.089159 6.132400 7.412592 26 27 28 29 30 26 C 0.000000 27 C 1.385205 0.000000 28 C 2.407639 1.400295 0.000000 29 C 2.790099 2.427886 1.399518 0.000000 30 C 2.414611 2.789075 2.406845 1.385641 0.000000 31 C 3.718784 2.453345 1.434658 2.453161 3.718606 32 H 11.934487 13.252936 13.630423 12.751601 11.377687 33 H 11.048015 12.171406 12.163977 11.029665 9.783144 34 H 7.013504 8.281045 8.697554 7.954984 6.626123 35 H 8.022363 8.848915 8.656451 7.592956 6.617753 36 H 6.253649 7.322006 7.318905 6.246457 4.958991 37 H 2.918287 4.248357 5.279422 5.303886 4.305352 38 H 1.083851 2.130196 3.383853 3.873801 3.403273 39 H 2.145670 1.083679 2.158820 3.409914 3.872742 40 H 3.873960 3.410130 2.158135 1.083866 2.146795 41 H 3.394102 3.872077 3.390771 2.143142 1.083032 42 H 8.597596 9.716056 9.756020 8.686002 7.420688 43 H 8.483686 9.704663 9.978535 9.093510 7.781328 31 32 33 34 35 31 C 0.000000 32 H 15.039405 0.000000 33 H 13.451317 4.169227 0.000000 34 H 10.087373 5.520648 6.090863 0.000000 35 H 9.766201 8.028984 7.073203 4.194728 0.000000 36 H 8.635909 6.874092 4.861764 3.981105 5.086442 37 H 6.618351 9.766081 9.774933 5.024820 7.424527 38 H 4.581476 11.796036 11.255488 6.940453 8.454070 39 H 2.676731 14.065822 13.142861 9.078298 9.796035 40 H 2.676591 13.218382 11.214904 8.544390 7.700628 41 H 4.593514 10.748903 8.912838 6.198186 5.878035 42 H 11.062122 5.194990 2.566739 4.784600 6.244403 43 H 11.338550 4.817130 3.521890 4.761543 7.306071 36 37 38 39 40 36 H 0.000000 37 H 5.555088 0.000000 38 H 6.594514 2.273057 0.000000 39 H 8.312355 4.699724 2.451875 0.000000 40 H 6.574636 6.321773 4.957636 4.305677 0.000000 41 H 4.178258 4.779449 4.297763 4.955746 2.473246 42 H 2.481903 7.490425 8.815402 10.672127 8.960970 43 H 3.210597 6.969283 8.495317 10.557446 9.545279 41 42 43 41 H 0.000000 42 H 6.625669 0.000000 43 H 7.181294 1.774431 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): 0.3251945 0.0641095 0.0618545 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 2863.0542183365 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 = 2863.0200708516 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.022945 -0.018725 0.012690 Rot= 1.000000 0.000372 -0.000017 -0.000713 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 4.66D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1809 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1809 1314. Error on total polarization charges = 0.00984 SCF Done: E(RwB97XD) = -1754.31441039 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 -0.000260907 -0.000086937 -0.000648351 2 9 0.000158425 0.000039050 0.000246372 3 9 0.000032698 0.000668087 0.000239490 4 8 0.000956565 0.000063012 0.000280267 5 1 -0.000236463 0.000093410 -0.000678025 6 7 0.000189588 0.000272483 0.000103674 7 7 -0.000171358 -0.000600264 0.001218229 8 7 -0.000249945 -0.000809664 0.000212882 9 7 -0.000478596 -0.000249273 0.000066735 10 7 0.000170339 -0.000007025 -0.000501355 11 6 0.000341494 0.001291794 0.000718801 12 6 0.000255683 -0.001010052 -0.001135848 13 6 -0.000656420 0.000302022 -0.000736754 14 6 -0.000154319 -0.000868836 0.000048337 15 6 -0.000476275 0.001470959 -0.000766419 16 6 0.000190297 -0.000595025 0.000089972 17 6 -0.000015593 0.000788402 0.000013296 18 6 0.000001258 -0.001624950 -0.000440760 19 6 0.000355548 0.001831741 0.000053149 20 6 -0.000755308 -0.001103067 0.000512763 21 6 0.000243236 -0.000619405 0.000456860 22 6 -0.000123758 -0.000358715 0.000614586 23 6 0.000786829 0.000234354 -0.000159543 24 6 0.000012408 0.000617611 -0.000112480 25 6 0.000008795 0.000227414 0.000020850 26 6 0.000192076 0.000592364 -0.000233809 27 6 0.000191578 0.000598206 -0.000217990 28 6 0.000023607 0.000160941 -0.000025211 29 6 -0.000220616 -0.000732849 0.000169804 30 6 -0.000036172 -0.000598720 -0.000208094 31 6 -0.000350325 -0.000059070 0.000978637 32 1 0.000025796 0.000024818 -0.000123029 33 1 -0.000038371 0.000158821 -0.000245977 34 1 -0.000149537 -0.000029816 0.000068441 35 1 -0.000070853 0.000140426 -0.000035929 36 1 0.000033398 0.000208021 0.000104613 37 1 -0.000050420 -0.000084692 0.000038892 38 1 0.000042062 -0.000244095 -0.000108520 39 1 -0.000071537 0.000076828 0.000239519 40 1 -0.000051744 0.000074295 0.000166785 41 1 0.000108114 -0.000056248 -0.000272880 42 1 -0.000006556 0.000188378 0.000091753 43 1 0.000305277 -0.000384738 -0.000103736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831741 RMS 0.000489857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371142 RMS 0.000364672 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= -6.18D-05 DEPred=-1.14D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 5.0454D-01 2.2972D-01 Trust test= 5.42D-01 RLast= 7.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00692 0.00770 0.01057 0.01090 0.01181 Eigenvalues --- 0.01433 0.01535 0.01572 0.01612 0.01638 Eigenvalues --- 0.01649 0.01765 0.01787 0.01858 0.01959 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 0.02337 0.02379 0.02412 Eigenvalues --- 0.02495 0.02504 0.02549 0.02590 0.02628 Eigenvalues --- 0.02706 0.03004 0.04510 0.04813 0.05394 Eigenvalues --- 0.06120 0.09151 0.09187 0.11517 0.12551 Eigenvalues --- 0.12888 0.15778 0.15855 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16158 0.17682 0.18039 0.20528 0.20822 Eigenvalues --- 0.22017 0.22162 0.22950 0.23046 0.23258 Eigenvalues --- 0.23481 0.23829 0.23974 0.24353 0.24562 Eigenvalues --- 0.24687 0.24971 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28421 0.30456 0.30529 0.30942 Eigenvalues --- 0.31179 0.33115 0.33433 0.34498 0.34903 Eigenvalues --- 0.34989 0.35050 0.35117 0.35269 0.35308 Eigenvalues --- 0.35395 0.35425 0.35518 0.35680 0.35813 Eigenvalues --- 0.35904 0.35948 0.36142 0.36923 0.39891 Eigenvalues --- 0.40512 0.41939 0.42547 0.45707 0.46134 Eigenvalues --- 0.46508 0.46808 0.47953 0.48553 0.49043 Eigenvalues --- 0.49636 0.50236 0.51579 0.52293 0.54070 Eigenvalues --- 0.54789 0.55255 0.56997 0.57986 0.60772 Eigenvalues --- 0.63917 0.64643 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.00436639D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62011 0.96035 -0.58046 Iteration 1 RMS(Cart)= 0.01495305 RMS(Int)= 0.00004976 Iteration 2 RMS(Cart)= 0.00010417 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29374 -0.00018 -0.00001 -0.00034 -0.00034 3.29340 R2 3.23915 0.00017 -0.00085 0.00048 -0.00037 3.23878 R3 2.53796 -0.00022 0.00153 -0.00026 0.00127 2.53922 R4 2.54861 0.00009 -0.00141 0.00026 -0.00114 2.54747 R5 1.84581 0.00058 -0.00259 0.00185 -0.00074 1.84508 R6 2.60380 -0.00032 0.00023 -0.00083 -0.00060 2.60320 R7 2.56181 -0.00036 0.00173 -0.00134 0.00038 2.56220 R8 2.50185 -0.00103 0.00311 -0.00244 0.00067 2.50253 R9 2.56035 -0.00074 0.00146 -0.00257 -0.00111 2.55924 R10 2.49562 0.00028 -0.00076 0.00079 0.00002 2.49564 R11 2.53145 0.00056 -0.00208 0.00141 -0.00066 2.53079 R12 2.74745 -0.00070 0.00042 -0.00025 0.00018 2.74763 R13 2.46043 -0.00023 0.00067 -0.00024 0.00043 2.46087 R14 2.60412 -0.00086 0.00192 -0.00221 -0.00030 2.60383 R15 2.19244 -0.00049 0.00048 -0.00034 0.00014 2.19258 R16 2.04112 0.00007 0.00003 -0.00021 -0.00017 2.04095 R17 2.03975 0.00005 -0.00040 0.00022 -0.00018 2.03957 R18 2.86782 -0.00010 0.00013 -0.00053 -0.00040 2.86742 R19 2.05298 0.00019 -0.00121 0.00119 -0.00002 2.05296 R20 2.06380 0.00041 -0.00148 0.00131 -0.00018 2.06363 R21 2.95561 0.00137 0.00301 0.00060 0.00362 2.95923 R22 2.77979 0.00043 -0.00163 0.00055 -0.00110 2.77869 R23 2.80196 -0.00011 -0.00102 -0.00044 -0.00147 2.80048 R24 2.78150 0.00023 0.00055 -0.00247 -0.00192 2.77959 R25 2.98855 -0.00003 0.00003 0.00166 0.00171 2.99026 R26 2.54286 -0.00002 0.00000 -0.00006 -0.00006 2.54280 R27 2.04472 0.00006 -0.00006 -0.00006 -0.00012 2.04460 R28 2.74539 -0.00065 -0.00081 -0.00073 -0.00153 2.74386 R29 2.54614 0.00035 0.00103 0.00100 0.00204 2.54818 R30 2.05586 0.00012 -0.00032 0.00029 -0.00003 2.05583 R31 2.52051 0.00047 0.00114 0.00112 0.00227 2.52277 R32 2.79177 -0.00013 0.00016 -0.00023 -0.00007 2.79170 R33 2.04981 0.00021 -0.00073 0.00059 -0.00015 2.04967 R34 2.58363 0.00016 -0.00027 0.00046 0.00018 2.58382 R35 2.04070 0.00011 -0.00032 0.00014 -0.00018 2.04053 R36 2.78913 0.00002 0.00002 0.00019 0.00021 2.78934 R37 2.64759 -0.00033 0.00085 -0.00070 0.00015 2.64774 R38 2.64699 -0.00066 0.00138 -0.00169 -0.00030 2.64668 R39 2.61766 0.00037 -0.00073 0.00101 0.00028 2.61794 R40 2.04818 0.00025 -0.00083 0.00062 -0.00022 2.04796 R41 2.64617 -0.00051 0.00114 -0.00129 -0.00015 2.64602 R42 2.04786 0.00015 -0.00056 0.00038 -0.00018 2.04767 R43 2.64471 -0.00031 0.00074 -0.00078 -0.00004 2.64467 R44 2.71111 0.00044 -0.00110 0.00117 0.00007 2.71118 R45 2.61848 0.00047 -0.00087 0.00121 0.00035 2.61883 R46 2.04821 0.00010 -0.00043 0.00020 -0.00023 2.04798 R47 2.04663 0.00020 -0.00064 0.00062 -0.00003 2.04661 A1 1.55621 -0.00062 0.00275 -0.00307 -0.00029 1.55592 A2 1.86516 -0.00017 0.00099 -0.00199 -0.00101 1.86415 A3 1.79522 -0.00051 0.00502 -0.00669 -0.00167 1.79354 A4 1.79521 -0.00081 0.00396 -0.00529 -0.00132 1.79389 A5 1.91036 0.00024 0.00059 0.00052 0.00113 1.91149 A6 2.09727 -0.00127 -0.00016 -0.00085 -0.00101 2.09626 A7 2.27532 0.00103 -0.00038 0.00027 -0.00012 2.27521 A8 1.94977 0.00004 0.00003 -0.00048 -0.00043 1.94934 A9 1.99846 0.00085 -0.00605 0.00764 0.00159 2.00005 A10 2.16054 -0.00054 0.00381 -0.00455 -0.00074 2.15980 A11 2.12418 -0.00032 0.00224 -0.00309 -0.00085 2.12333 A12 1.92550 0.00023 -0.00352 0.00380 0.00027 1.92577 A13 2.21442 -0.00039 0.00319 -0.00344 -0.00026 2.21416 A14 2.14326 0.00015 0.00035 -0.00036 -0.00001 2.14324 A15 1.92700 -0.00056 -0.00406 0.00320 -0.00085 1.92614 A16 1.88666 0.00069 0.00430 -0.00183 0.00248 1.88914 A17 1.90798 -0.00049 -0.00112 -0.00079 -0.00191 1.90607 A18 1.96030 0.00025 0.00421 -0.00281 0.00140 1.96170 A19 1.87767 0.00011 -0.00202 0.00116 -0.00084 1.87683 A20 1.90378 -0.00003 -0.00150 0.00109 -0.00041 1.90337 A21 1.97930 -0.00115 -0.00069 0.00051 -0.00020 1.97910 A22 2.00536 0.00045 -0.00667 0.00647 -0.00019 2.00518 A23 2.00580 0.00043 0.00196 -0.00182 0.00015 2.00595 A24 2.11765 0.00062 0.00697 -0.00870 -0.00174 2.11591 A25 2.10437 0.00062 -0.00100 0.00311 0.00210 2.10647 A26 2.03708 -0.00064 -0.00218 0.00107 -0.00112 2.03597 A27 2.16603 0.00074 0.00719 -0.00522 0.00196 2.16799 A28 1.94164 0.00008 -0.00136 0.00233 0.00097 1.94261 A29 2.07335 -0.00015 -0.00232 0.00237 0.00005 2.07340 A30 2.09624 -0.00004 -0.00004 -0.00173 -0.00176 2.09447 A31 2.10138 -0.00024 0.00159 -0.00218 -0.00060 2.10077 A32 2.07870 0.00024 -0.00166 0.00202 0.00037 2.07907 A33 2.10299 0.00000 0.00008 0.00016 0.00025 2.10323 A34 2.11156 -0.00018 0.00052 -0.00170 -0.00119 2.11036 A35 2.07689 -0.00011 -0.00003 -0.00043 -0.00047 2.07642 A36 2.07988 0.00027 -0.00009 0.00162 0.00154 2.08142 A37 2.02030 0.00064 -0.00056 0.00354 0.00295 2.02325 A38 2.06967 -0.00027 0.00076 -0.00184 -0.00114 2.06853 A39 2.17689 -0.00039 0.00129 -0.00274 -0.00152 2.17536 A40 2.14770 -0.00100 -0.00046 -0.00442 -0.00485 2.14285 A41 2.06722 0.00050 0.00377 -0.00439 -0.00065 2.06657 A42 2.12333 -0.00092 -0.00359 0.00144 -0.00219 2.12114 A43 2.08511 0.00046 0.00083 0.00286 0.00367 2.08878 A44 2.19166 -0.00061 -0.00049 0.00093 0.00045 2.19211 A45 2.02677 0.00050 -0.00207 0.00169 -0.00038 2.02638 A46 2.13550 -0.00032 -0.00356 0.00216 -0.00141 2.13409 A47 1.93452 0.00003 0.00264 -0.00391 -0.00125 1.93326 A48 1.94405 0.00006 0.00175 -0.00095 0.00079 1.94484 A49 1.99023 0.00048 -0.00204 0.00249 0.00046 1.99069 A50 2.19624 -0.00001 -0.00006 -0.00015 -0.00021 2.19603 A51 2.09659 -0.00046 0.00215 -0.00240 -0.00025 2.09634 A52 1.93023 0.00040 -0.00222 0.00255 0.00034 1.93058 A53 2.10275 -0.00021 0.00067 -0.00165 -0.00097 2.10178 A54 2.25019 -0.00019 0.00152 -0.00089 0.00062 2.25081 A55 1.99819 -0.00029 0.00159 -0.00165 -0.00005 1.99814 A56 2.07844 -0.00017 0.00099 -0.00092 0.00007 2.07851 A57 2.20650 0.00046 -0.00255 0.00253 -0.00002 2.20648 A58 2.11703 0.00039 -0.00213 0.00212 -0.00001 2.11702 A59 2.08848 -0.00015 0.00088 -0.00084 0.00004 2.08852 A60 2.07768 -0.00024 0.00125 -0.00128 -0.00003 2.07765 A61 2.10713 0.00016 -0.00074 0.00074 -0.00000 2.10712 A62 2.10345 -0.00017 0.00114 -0.00090 0.00024 2.10369 A63 2.07256 0.00001 -0.00039 0.00016 -0.00024 2.07232 A64 2.08768 0.00021 -0.00118 0.00098 -0.00020 2.08749 A65 2.09810 0.00011 -0.00116 0.00097 -0.00018 2.09792 A66 2.09738 -0.00033 0.00234 -0.00196 0.00038 2.09777 A67 2.09894 -0.00049 0.00257 -0.00219 0.00039 2.09933 A68 2.09178 0.00011 -0.00107 0.00088 -0.00019 2.09159 A69 2.09246 0.00038 -0.00150 0.00130 -0.00020 2.09226 A70 2.08697 0.00035 -0.00194 0.00155 -0.00038 2.08659 A71 2.09715 -0.00034 0.00243 -0.00192 0.00051 2.09766 A72 2.09906 -0.00001 -0.00049 0.00036 -0.00013 2.09893 A73 2.10794 0.00001 0.00004 0.00019 0.00023 2.10817 A74 2.08108 -0.00023 0.00190 -0.00161 0.00030 2.08138 A75 2.09417 0.00022 -0.00195 0.00142 -0.00052 2.09364 A76 3.13676 0.00044 0.00402 0.00360 0.00762 3.14438 A77 3.14204 -0.00003 -0.00048 -0.00004 -0.00052 3.14153 D1 0.01304 -0.00027 -0.01001 0.00816 -0.00185 0.01119 D2 3.13778 -0.00018 -0.00574 0.00405 -0.00169 3.13610 D3 -0.01438 0.00028 0.00938 -0.00731 0.00206 -0.01232 D4 3.12313 0.00006 0.00572 -0.00504 0.00068 3.12382 D5 -0.84386 -0.00026 0.00030 -0.00506 -0.00475 -0.84861 D6 1.69820 -0.00016 0.00228 -0.01078 -0.00847 1.68973 D7 2.92048 -0.00035 0.00039 -0.00876 -0.00839 2.91208 D8 -0.00670 -0.00009 -0.00036 -0.00038 -0.00075 -0.00745 D9 3.13379 0.00004 0.00219 -0.00203 0.00016 3.13395 D10 0.00695 -0.00003 -0.00367 0.00374 0.00007 0.00703 D11 -3.13877 0.00012 -0.00477 0.00375 -0.00104 -3.13980 D12 0.00096 -0.00018 -0.00618 0.00523 -0.00096 -0.00000 D13 3.12160 -0.00009 -0.00351 0.00273 -0.00077 3.12082 D14 0.00365 0.00017 0.00406 -0.00299 0.00107 0.00472 D15 -3.13686 0.00003 0.00156 -0.00138 0.00018 -3.13668 D16 -0.00526 0.00013 0.00647 -0.00591 0.00057 -0.00469 D17 3.14027 -0.00001 0.00754 -0.00591 0.00162 -3.14129 D18 -3.12307 0.00007 0.00342 -0.00306 0.00037 -3.12270 D19 0.02245 -0.00007 0.00450 -0.00306 0.00143 0.02388 D20 -0.83898 0.00041 0.01099 -0.00104 0.00995 -0.82902 D21 -2.98956 -0.00000 0.00549 0.00163 0.00712 -2.98243 D22 1.22336 -0.00009 0.00545 0.00181 0.00726 1.23062 D23 2.27669 0.00050 0.01432 -0.00412 0.01019 2.28688 D24 0.12610 0.00009 0.00882 -0.00146 0.00736 0.13347 D25 -1.94417 -0.00000 0.00878 -0.00127 0.00750 -1.93667 D26 -0.00779 0.00018 0.00765 -0.00657 0.00108 -0.00670 D27 -3.13359 0.00008 0.00367 -0.00274 0.00093 -3.13266 D28 -0.00377 0.00004 -0.00014 0.00071 0.00058 -0.00320 D29 -3.13530 0.00000 -0.00377 0.00426 0.00048 -3.13482 D30 1.18060 -0.00083 -0.00623 -0.01367 -0.01990 1.16070 D31 -1.31851 -0.00081 -0.00293 -0.01362 -0.01655 -1.33506 D32 -2.62256 -0.00086 -0.00511 -0.01174 -0.01685 -2.63941 D33 -2.99544 -0.00017 -0.00072 -0.01566 -0.01639 -3.01183 D34 0.78863 -0.00015 0.00258 -0.01561 -0.01303 0.77560 D35 -0.51541 -0.00020 0.00040 -0.01374 -0.01334 -0.52875 D36 -0.90021 0.00002 -0.00136 -0.01524 -0.01660 -0.91682 D37 2.88386 0.00005 0.00194 -0.01519 -0.01325 2.87061 D38 1.57982 -0.00001 -0.00024 -0.01332 -0.01356 1.56626 D39 -0.02759 0.00006 0.00692 -0.00689 0.00001 -0.02758 D40 -2.57893 -0.00028 0.00053 -0.00427 -0.00376 -2.58269 D41 2.46269 -0.00050 0.00566 -0.00906 -0.00340 2.45929 D42 -0.08865 -0.00084 -0.00074 -0.00644 -0.00717 -0.09582 D43 0.08221 -0.00016 0.00520 -0.00615 -0.00095 0.08126 D44 2.66918 -0.00021 0.00396 -0.00289 0.00108 2.67026 D45 -2.38847 0.00043 0.00503 -0.00896 -0.00393 -2.39241 D46 0.19849 0.00038 0.00379 -0.00569 -0.00190 0.19659 D47 -2.92867 -0.00025 -0.00615 0.00747 0.00132 -2.92734 D48 0.22954 -0.00023 -0.00626 0.00712 0.00086 0.23040 D49 -0.30429 0.00030 0.00234 0.00271 0.00506 -0.29923 D50 2.85392 0.00032 0.00223 0.00237 0.00459 2.85852 D51 2.24171 0.00011 -0.00331 0.00662 0.00332 2.24503 D52 -0.88326 0.00013 -0.00342 0.00628 0.00285 -0.88041 D53 0.11045 -0.00028 -0.00270 -0.00465 -0.00736 0.10309 D54 3.12275 -0.00007 0.00507 -0.00534 -0.00027 3.12248 D55 -2.46851 -0.00037 -0.00836 -0.00195 -0.01032 -2.47883 D56 0.54379 -0.00016 -0.00060 -0.00264 -0.00323 0.54057 D57 1.27752 -0.00013 -0.00174 -0.00752 -0.00927 1.26825 D58 -1.99337 0.00008 0.00602 -0.00822 -0.00218 -1.99554 D59 -0.20631 -0.00031 -0.00307 -0.00044 -0.00351 -0.20982 D60 -2.55677 -0.00008 -0.00519 0.00358 -0.00160 -2.55837 D61 2.28627 -0.00048 -0.00978 0.00538 -0.00439 2.28188 D62 -0.06418 -0.00025 -0.01189 0.00941 -0.00249 -0.06667 D63 3.13184 0.00008 -0.00501 0.00542 0.00040 3.13224 D64 -0.19594 -0.00001 -0.00263 0.00218 -0.00046 -0.19640 D65 -0.02660 0.00006 -0.00491 0.00579 0.00087 -0.02573 D66 2.92880 -0.00003 -0.00254 0.00255 0.00001 2.92881 D67 -2.81873 -0.00020 0.00336 -0.00919 -0.00583 -2.82456 D68 0.50682 -0.00007 -0.00416 -0.00310 -0.00728 0.49955 D69 0.50533 -0.00010 0.00098 -0.00587 -0.00490 0.50042 D70 -2.45231 0.00003 -0.00654 0.00021 -0.00635 -2.45866 D71 -0.26969 0.00027 0.00087 0.00567 0.00652 -0.26317 D72 2.67519 0.00015 0.00884 -0.00066 0.00816 2.68335 D73 2.74190 0.00025 0.00740 -0.00216 0.00523 2.74712 D74 -0.26611 -0.00008 -0.00124 -0.00100 -0.00223 -0.26834 D75 -0.09017 -0.00001 -0.00488 0.01083 0.00596 -0.08421 D76 3.03363 0.00010 -0.00040 0.00654 0.00614 3.03977 D77 1.23732 0.00015 -0.00517 0.01221 0.00704 1.24436 D78 -1.92206 0.00026 -0.00069 0.00792 0.00722 -1.91484 D79 -2.69915 -0.00010 -0.00270 0.00702 0.00432 -2.69483 D80 0.42465 0.00001 0.00177 0.00273 0.00450 0.42915 D81 0.01351 -0.00024 -0.00738 0.00543 -0.00196 0.01155 D82 -3.13902 -0.00020 -0.00340 0.00155 -0.00185 -3.14087 D83 -3.12357 0.00000 -0.00333 0.00291 -0.00042 -3.12399 D84 0.00709 0.00004 0.00065 -0.00097 -0.00031 0.00677 D85 -2.96066 0.00004 0.00152 -0.00075 0.00077 -2.95989 D86 0.18146 0.00003 0.00167 -0.00112 0.00055 0.18201 D87 0.19232 -0.00000 -0.00263 0.00329 0.00066 0.19298 D88 -2.94874 -0.00001 -0.00248 0.00292 0.00044 -2.94830 D89 -3.13300 0.00001 -0.00020 0.00002 -0.00018 -3.13318 D90 0.01987 0.00002 -0.00106 0.00077 -0.00029 0.01958 D91 0.00806 0.00001 -0.00035 0.00039 0.00004 0.00810 D92 -3.12225 0.00003 -0.00121 0.00114 -0.00007 -3.12233 D93 3.13504 -0.00001 0.00046 -0.00029 0.00017 3.13521 D94 -0.00520 -0.00001 0.00063 -0.00019 0.00044 -0.00476 D95 -0.00603 -0.00001 0.00061 -0.00066 -0.00004 -0.00608 D96 3.13691 -0.00001 0.00078 -0.00056 0.00022 3.13713 D97 -0.00461 -0.00000 -0.00010 0.00004 -0.00006 -0.00467 D98 -3.14042 0.00000 -0.00032 0.00031 -0.00000 -3.14042 D99 3.12590 -0.00002 0.00075 -0.00070 0.00005 3.12595 D100 -0.00991 -0.00001 0.00054 -0.00042 0.00011 -0.00980 D101 -0.00094 -0.00000 0.00030 -0.00022 0.00008 -0.00086 D102 -3.13953 0.00000 -0.00007 0.00022 0.00015 -3.13938 D103 3.13487 -0.00001 0.00051 -0.00049 0.00002 3.13489 D104 -0.00372 -0.00000 0.00013 -0.00005 0.00009 -0.00363 D105 0.00293 0.00000 -0.00005 -0.00004 -0.00008 0.00285 D106 -3.14050 0.00001 -0.00039 0.00034 -0.00005 -3.14056 D107 3.14152 -0.00000 0.00033 -0.00048 -0.00015 3.14137 D108 -0.00192 -0.00000 -0.00002 -0.00010 -0.00012 -0.00203 D109 0.00061 0.00001 -0.00042 0.00048 0.00006 0.00067 D110 3.14084 0.00000 -0.00058 0.00038 -0.00020 3.14063 D111 -3.13914 0.00000 -0.00007 0.00010 0.00003 -3.13911 D112 0.00109 0.00000 -0.00024 0.00000 -0.00024 0.00085 Item Value Threshold Converged? Maximum Force 0.001371 0.000002 NO RMS Force 0.000365 0.000001 NO Maximum Displacement 0.077392 0.000006 NO RMS Displacement 0.014923 0.000004 NO Predicted change in Energy=-8.611103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679046 5.274562 7.284556 2 9 0 -1.119872 8.017661 3.911463 3 9 0 3.880165 9.705257 3.934013 4 8 0 3.116767 5.646634 4.847204 5 1 0 3.303273 5.423618 3.915120 6 7 0 5.284797 7.426048 0.935186 7 7 0 4.397480 6.024670 2.458902 8 7 0 4.983854 7.079812 3.072864 9 7 0 2.052164 7.522290 8.464406 10 7 0 -0.483384 9.379028 15.403680 11 6 0 4.601824 6.280534 1.179505 12 6 0 5.501871 7.902337 2.151635 13 6 0 4.954009 7.189045 4.522428 14 6 0 3.550294 6.939626 5.041851 15 6 0 2.435336 8.033065 4.925768 16 6 0 1.072136 7.559319 4.588968 17 6 0 0.116805 8.436066 4.229422 18 6 0 0.353864 9.857230 4.409311 19 6 0 1.641585 10.252522 4.347662 20 6 0 2.664436 9.398506 4.429166 21 6 0 3.089126 7.566855 6.289265 22 6 0 2.308497 6.898373 7.350479 23 6 0 1.026196 5.491263 8.854348 24 6 0 1.325691 6.736708 9.332546 25 6 0 0.937138 7.288171 10.645423 26 6 0 0.391363 6.472015 11.645007 27 6 0 0.021564 7.003850 12.869591 28 6 0 0.200643 8.371180 13.112363 29 6 0 0.750706 9.197054 12.125471 30 6 0 1.114360 8.653244 10.903777 31 6 0 -0.178041 8.926777 14.379746 32 1 0 4.245211 5.617783 0.404883 33 1 0 6.020603 8.813674 2.407094 34 1 0 0.851962 6.501805 4.650754 35 1 0 -0.469228 10.482178 4.749132 36 1 0 3.726106 8.344760 6.696151 37 1 0 0.462310 4.700350 9.326004 38 1 0 0.260188 5.409373 11.477480 39 1 0 -0.398711 6.364586 13.636965 40 1 0 0.889513 10.254962 12.315377 41 1 0 1.539798 9.286508 10.135074 42 1 0 5.328649 8.171069 4.797202 43 1 0 5.604906 6.425630 4.953759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.170715 0.000000 3 F 5.975126 5.277201 0.000000 4 O 2.854148 4.944339 4.229553 0.000000 5 H 3.743452 5.127698 4.320369 0.976372 0.000000 6 N 7.612150 7.087172 4.020043 4.813580 4.100752 7 N 5.589230 6.043436 3.998786 2.736262 1.918104 8 N 5.649693 6.232036 2.975343 2.947592 2.505339 9 N 2.565841 5.571041 5.350832 4.211367 5.163884 10 N 9.351091 11.590060 12.276003 11.761421 12.726784 11 C 6.842972 6.574117 4.453856 4.007399 3.147083 12 C 6.918531 6.852574 3.009539 4.247707 3.753366 13 C 4.692546 6.160512 2.798338 2.420738 2.492085 14 C 3.362102 4.924468 2.997472 1.377556 1.904946 15 C 3.707452 3.697101 2.422258 2.483057 2.929836 16 C 3.585338 2.339656 3.594307 2.811683 3.161212 17 C 4.665785 1.343700 3.982586 4.142747 4.396272 18 C 5.569919 2.409100 3.561433 5.055146 5.347912 19 C 5.779864 3.579178 2.341334 4.862089 5.125096 20 C 5.111865 4.061494 1.348062 3.802092 4.058583 21 C 2.869414 4.855186 3.278066 2.401573 3.205603 22 C 1.742790 4.983307 4.692651 2.913165 3.868613 23 C 1.713889 5.951505 7.079024 4.522369 5.439267 24 C 2.541061 6.083565 6.669466 4.951212 5.914688 25 C 3.987540 7.078819 7.716654 6.408180 7.373746 26 C 4.701655 8.029979 9.060079 7.370157 8.326435 27 C 6.077030 9.087286 10.101038 8.705229 9.666918 28 C 6.762991 9.301898 9.978014 9.178223 10.144147 29 C 6.299382 8.506466 8.783608 8.436640 9.389583 30 C 4.983284 7.368054 7.571924 7.052050 8.003946 31 C 8.193239 10.549811 11.233362 10.605869 11.571520 32 H 7.350708 6.843948 5.412527 4.583496 3.639603 33 H 7.427252 7.340513 2.776306 4.941310 4.598967 34 H 3.021110 2.594706 4.466077 2.428837 2.777152 35 H 6.177598 2.683071 4.492799 6.020919 6.365247 36 H 3.736681 5.598659 3.082871 3.327128 4.055365 37 H 2.444928 6.544089 8.111991 5.291620 6.154011 38 H 4.428537 8.121105 9.405464 7.223357 8.151678 39 H 6.771877 9.891316 11.118280 9.493889 10.445304 40 H 7.122984 8.925745 8.915910 9.053781 9.986613 41 H 4.923469 6.886011 6.641222 6.610376 7.531240 42 H 5.281693 6.510874 2.279679 3.356738 3.525436 43 H 4.708498 6.988818 3.843250 2.609411 2.716673 6 7 8 9 10 6 N 0.000000 7 N 2.252310 0.000000 8 N 2.186346 1.354293 0.000000 9 N 8.194408 6.618871 6.152993 0.000000 10 N 15.697877 14.235232 13.683059 7.617743 0.000000 11 C 1.355855 1.320636 2.090358 7.817449 15.420349 12 C 1.324281 2.199938 1.339236 7.203887 14.615765 13 C 3.610248 2.433852 1.453981 4.906215 12.359729 14 C 4.484396 2.868187 2.439602 3.781239 11.383705 15 C 4.940915 3.737525 3.291943 3.595786 10.959799 16 C 5.578027 4.236773 4.222562 3.997605 11.076506 17 C 6.211302 5.222428 5.183167 4.745070 11.230024 18 C 6.503406 5.902834 5.562100 4.977948 11.036567 19 C 5.736457 5.388609 4.781418 4.956846 11.292211 20 C 4.792158 4.274127 3.549028 4.492018 11.417053 21 C 5.788519 4.331491 3.764630 2.410086 9.955870 22 C 7.091740 5.390244 5.048608 1.302234 8.877066 23 C 9.197401 7.249263 7.184156 2.308622 7.764490 24 C 9.309423 7.562398 7.258339 1.377885 6.863911 25 C 10.640012 8.977168 8.588538 2.460677 5.388002 26 C 11.813388 10.031632 9.743821 3.738658 4.831513 27 C 13.050283 11.335338 10.982074 4.878296 3.509707 28 C 13.229721 11.688276 11.195458 5.074667 2.594953 29 C 12.203152 10.807662 10.215280 4.231078 3.507527 30 C 10.875264 9.434204 8.875353 2.847642 4.829976 31 C 14.589413 13.094432 12.565908 6.475928 1.160261 32 H 2.152157 2.099460 3.130693 8.566943 16.170049 33 H 2.152540 3.227345 2.127058 7.355761 14.544165 34 H 5.857448 4.195542 4.460534 4.126235 11.211020 35 H 7.549498 6.985656 6.642445 5.377882 10.711515 36 H 6.038399 4.877278 4.038593 2.570071 9.726797 37 H 10.054433 8.024742 8.075144 3.351616 7.728034 38 H 11.851313 9.941354 9.784730 4.093190 5.632593 39 H 13.955792 12.168323 11.877870 5.839729 3.495040 40 H 12.523179 11.285004 10.595719 4.863048 3.491378 41 H 10.105654 8.816436 8.161240 2.483166 5.644470 42 H 3.933465 3.307832 2.069558 4.960307 12.154680 43 H 4.153581 2.800529 2.086008 5.113637 12.449525 11 12 13 14 15 11 C 0.000000 12 C 2.094126 0.000000 13 C 3.482034 2.535665 0.000000 14 C 4.056826 3.617847 1.517375 0.000000 15 C 4.668996 4.137214 2.686777 1.565955 0.000000 16 C 5.071334 5.067623 3.900060 2.594299 1.481953 17 C 5.836413 5.796638 5.003944 3.832521 2.454158 18 C 6.424140 5.951529 5.319149 4.373750 2.815463 19 C 5.880214 5.024710 4.515262 3.885916 2.426980 20 C 4.902604 3.934045 3.183169 2.684441 1.470894 21 C 5.482019 4.801445 2.596583 1.470420 1.582378 22 C 6.612261 6.183329 3.883439 2.621740 2.680082 23 C 8.503604 8.412568 6.088983 4.796244 4.886735 24 C 8.798478 8.388364 6.042064 4.837364 4.725626 25 C 10.200435 9.662216 7.323671 6.192745 5.959356 26 C 11.282349 10.875994 8.488994 7.334792 7.194643 27 C 12.576172 12.071273 9.697342 8.586593 8.365997 28 C 12.889310 12.184432 9.888322 8.854528 8.492851 29 C 11.964588 11.123276 8.916620 7.944265 7.485224 30 C 10.599700 9.819069 7.590020 6.575138 6.153552 31 C 14.286220 13.521745 11.248306 10.249172 9.849171 32 H 1.080023 3.138395 4.463791 4.871514 5.435773 33 H 3.152253 1.079294 2.872573 4.068959 4.450529 34 H 5.114685 5.461570 4.161197 2.761456 2.219790 35 H 7.490769 7.004042 6.348829 5.365810 3.803399 36 H 5.954939 4.899154 2.751090 2.177618 2.213029 37 H 9.273511 9.333888 7.031594 5.736198 5.861902 38 H 11.209684 10.984602 8.577408 7.388084 7.385117 39 H 13.423887 13.003628 10.602176 9.476354 9.311316 40 H 12.392941 11.406592 9.308600 8.424689 7.869734 41 H 9.930463 9.019382 6.896229 5.957421 5.432308 42 H 4.146098 2.664817 1.086382 2.176890 2.899454 43 H 3.907969 3.169097 1.092024 2.119760 3.553985 16 17 18 19 20 16 C 0.000000 17 C 1.345592 0.000000 18 C 2.414247 1.451987 0.000000 19 C 2.763303 2.374541 1.348437 0.000000 20 C 2.437943 2.730680 2.355751 1.334994 0.000000 21 C 2.638052 3.719297 4.032581 3.616352 2.644859 22 C 3.096995 4.112056 4.607157 4.551043 3.861531 23 C 4.740510 5.557769 6.266742 6.584718 6.126386 24 C 4.821049 5.512812 5.909344 6.108175 5.737642 25 C 6.064025 6.569298 6.769740 6.996100 6.788146 26 C 7.171707 7.676183 7.988516 8.313034 8.111694 27 C 8.365463 8.758586 8.934683 9.262916 9.162965 28 C 8.606212 8.883573 8.830342 9.079413 9.084249 29 C 7.719092 7.957922 7.754511 7.899493 7.933225 30 C 6.409000 6.751985 6.648762 6.768922 6.699160 31 C 9.964549 10.166455 10.027874 10.281603 10.359356 32 H 5.598618 6.293930 7.010773 6.618548 5.743481 33 H 5.551694 6.190178 6.099985 5.001189 3.961649 34 H 1.081957 2.111715 3.400776 3.844899 3.424185 35 H 3.308257 2.190915 1.087896 2.160891 3.331152 36 H 3.478606 4.372659 4.346174 3.674260 2.716017 37 H 5.566426 6.328514 7.125941 7.549913 7.134497 38 H 7.261758 7.855938 8.351720 8.729184 8.448214 39 H 9.244297 9.646691 9.895177 10.274726 10.167158 40 H 8.185184 8.323949 7.934166 8.003131 8.128726 41 H 5.827622 6.133912 5.875077 5.868362 5.816763 42 H 4.305287 5.249373 5.267076 4.257813 2.956364 43 H 4.686611 5.889463 6.296487 5.542596 4.214209 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.891453 2.426083 0.000000 24 C 3.613918 2.218250 1.367298 0.000000 25 C 4.866706 3.590157 2.538654 1.476053 0.000000 26 C 6.095948 4.722305 3.025338 2.508089 1.401124 27 C 7.282005 5.975098 4.406743 3.779260 2.421990 28 C 7.452847 6.309637 5.206357 4.268987 2.793049 29 C 6.495156 5.523694 4.950659 3.766210 2.422629 30 C 5.135530 4.139018 3.769092 2.487275 1.400563 31 C 8.830609 7.727089 6.616870 5.703670 4.227744 32 H 6.305661 7.323392 9.042760 9.459321 10.890464 33 H 5.021889 6.471875 8.806225 8.620781 9.799941 34 H 2.970514 3.093101 4.326864 4.711557 6.046626 35 H 4.851083 5.227468 6.633123 6.185302 6.851701 36 H 1.084636 2.128331 4.482161 3.911316 4.948886 37 H 4.933436 3.484596 1.079801 2.211838 2.943323 38 H 6.290881 4.841986 2.733916 2.738222 2.163437 39 H 8.221870 6.865407 5.066210 4.651888 3.403942 40 H 6.955447 6.158768 5.889841 4.633103 3.404829 41 H 4.488637 3.748073 4.038307 2.681673 2.148722 42 H 2.758040 4.154551 6.492525 6.216944 7.366584 43 H 3.068407 4.102934 6.087053 6.130434 7.411280 26 27 28 29 30 26 C 0.000000 27 C 1.385354 0.000000 28 C 2.407558 1.400214 0.000000 29 C 2.790306 2.428066 1.399497 0.000000 30 C 2.414519 2.789108 2.406717 1.385824 0.000000 31 C 3.718719 2.453173 1.434695 2.453034 3.718532 32 H 11.913113 13.233644 13.616893 12.743426 11.368511 33 H 11.068458 12.195400 12.193052 11.061901 9.812777 34 H 7.009467 8.275923 8.690087 7.946447 6.617994 35 H 8.023411 8.847684 8.651513 7.586182 6.613049 36 H 6.254508 7.323458 7.321022 6.249554 4.961905 37 H 2.919180 4.249398 5.280150 5.304765 4.305799 38 H 1.083735 2.130088 3.383591 3.873890 3.403152 39 H 2.145612 1.083583 2.158901 3.410080 3.872680 40 H 3.874046 3.410310 2.158324 1.083744 2.146781 41 H 3.394138 3.872098 3.390488 2.142977 1.083017 42 H 8.611388 9.730930 9.771304 8.701363 7.435253 43 H 8.482688 9.704043 9.977677 9.092717 7.780102 31 32 33 34 35 31 C 0.000000 32 H 15.027022 0.000000 33 H 13.482596 4.168282 0.000000 34 H 10.079419 5.506637 6.090452 0.000000 35 H 9.759754 8.047408 7.098377 4.195068 0.000000 36 H 8.638214 6.876476 4.886779 3.980055 5.095123 37 H 6.619142 9.733366 9.781890 5.025438 7.432701 38 H 4.581193 11.769717 11.271359 6.938861 8.457900 39 H 2.676797 14.043209 13.164939 9.073864 9.795566 40 H 2.676820 13.214537 11.250754 8.534286 7.690635 41 H 4.593215 10.745017 8.945550 6.189140 5.871472 42 H 11.077900 5.194764 2.569895 4.780023 6.241708 43 H 11.337877 4.815980 3.515830 4.763202 7.307021 36 37 38 39 40 36 H 0.000000 37 H 5.554297 0.000000 38 H 6.594709 2.274295 0.000000 39 H 8.313248 4.700577 2.451521 0.000000 40 H 6.578057 6.322386 4.957605 4.305942 0.000000 41 H 4.182466 4.780001 4.297863 4.955672 2.472751 42 H 2.490847 7.499145 8.828497 10.686788 8.976162 43 H 3.201387 6.967023 8.494570 10.556761 9.544220 41 42 43 41 H 0.000000 42 H 6.640215 0.000000 43 H 7.180233 1.774087 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): 0.3248023 0.0641805 0.0618490 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 2862.6589817250 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 = 2862.6248643511 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.005602 0.008875 -0.004730 Rot= 1.000000 -0.000207 0.000133 0.000354 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 3.55D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2478 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 465. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2259 2168. Error on total polarization charges = 0.00984 SCF Done: E(RwB97XD) = -1754.31447813 A.U. after 11 cycles NFock= 11 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 -0.000077296 -0.000036689 -0.000596826 2 9 0.000495935 0.000191612 0.000255328 3 9 0.000641944 0.000472947 -0.000246770 4 8 0.000375237 0.000672086 0.001619943 5 1 0.000184372 -0.000491095 -0.001341026 6 7 -0.000150730 -0.000209915 0.000834027 7 7 0.000119321 -0.000066944 -0.000098202 8 7 -0.000299180 0.000014484 0.001304796 9 7 -0.000376554 -0.000418107 -0.000167842 10 7 0.000146662 -0.000354345 -0.000557592 11 6 0.000357825 0.000953130 -0.000206362 12 6 0.000205582 -0.000754192 -0.001364861 13 6 -0.000155760 -0.000276580 -0.000254734 14 6 -0.000624875 -0.000725481 -0.000140362 15 6 -0.000669743 0.001172684 -0.000578557 16 6 0.000332823 -0.000579520 0.000135656 17 6 -0.000594762 0.000620579 -0.000150936 18 6 0.000367015 -0.001489922 -0.000301378 19 6 0.000226452 0.001310769 -0.000048514 20 6 -0.001085988 -0.000698680 0.000605241 21 6 0.000365861 -0.000486270 0.000273169 22 6 -0.000086374 -0.000196848 0.000665306 23 6 0.000640851 0.000262678 -0.000195342 24 6 -0.000036735 0.000521358 0.000010669 25 6 0.000023496 0.000038539 0.000038909 26 6 0.000159798 0.000720371 -0.000138885 27 6 0.000304328 0.000547951 -0.000528471 28 6 -0.000091770 -0.000048108 0.000227656 29 6 -0.000193058 -0.000938055 0.000007422 30 6 -0.000069300 -0.000381618 -0.000073943 31 6 -0.000249667 0.000595518 0.000927929 32 1 -0.000007945 -0.000021841 -0.000196277 33 1 -0.000076689 0.000314884 -0.000133533 34 1 -0.000172910 -0.000062947 0.000099295 35 1 -0.000124231 0.000161539 -0.000002517 36 1 0.000032588 0.000284345 0.000170059 37 1 -0.000125275 -0.000077116 0.000141494 38 1 0.000051699 -0.000324006 -0.000157462 39 1 -0.000096931 0.000064524 0.000299107 40 1 -0.000056859 0.000142323 0.000214747 41 1 0.000129817 -0.000078844 -0.000301210 42 1 -0.000110098 0.000120134 -0.000050097 43 1 0.000371124 -0.000465330 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619943 RMS 0.000489860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427534 RMS 0.000273351 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= -6.77D-05 DEPred=-8.61D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8986D-01 Trust test= 7.87D-01 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00554 0.00975 0.01064 0.01089 0.01159 Eigenvalues --- 0.01442 0.01545 0.01567 0.01612 0.01646 Eigenvalues --- 0.01759 0.01787 0.01793 0.01853 0.02010 Eigenvalues --- 0.02062 0.02095 0.02103 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02250 0.02337 0.02383 0.02452 Eigenvalues --- 0.02496 0.02519 0.02549 0.02587 0.02697 Eigenvalues --- 0.02872 0.02921 0.04589 0.04989 0.05468 Eigenvalues --- 0.06568 0.09165 0.09179 0.11294 0.12156 Eigenvalues --- 0.12760 0.15783 0.15969 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16113 Eigenvalues --- 0.16309 0.17433 0.17973 0.20486 0.20823 Eigenvalues --- 0.22014 0.22447 0.23028 0.23073 0.23338 Eigenvalues --- 0.23499 0.23823 0.24256 0.24550 0.24594 Eigenvalues --- 0.24691 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26157 0.29226 0.30359 0.30532 0.30784 Eigenvalues --- 0.32110 0.33277 0.33413 0.34518 0.34903 Eigenvalues --- 0.35005 0.35078 0.35136 0.35303 0.35327 Eigenvalues --- 0.35392 0.35425 0.35511 0.35662 0.35736 Eigenvalues --- 0.35905 0.35931 0.36156 0.37059 0.40075 Eigenvalues --- 0.40449 0.41937 0.42552 0.45776 0.46076 Eigenvalues --- 0.46755 0.47926 0.48046 0.48531 0.49027 Eigenvalues --- 0.49653 0.50789 0.51740 0.53257 0.54328 Eigenvalues --- 0.55060 0.56156 0.57740 0.58179 0.61144 Eigenvalues --- 0.63108 0.65367 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.65651582D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24299 0.13260 -0.05225 -0.32334 Iteration 1 RMS(Cart)= 0.01306488 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00007194 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29340 -0.00018 -0.00028 -0.00034 -0.00062 3.29277 R2 3.23878 0.00025 -0.00122 0.00118 -0.00005 3.23874 R3 2.53922 -0.00058 0.00282 -0.00189 0.00093 2.54015 R4 2.54747 0.00078 -0.00246 0.00197 -0.00049 2.54698 R5 1.84508 0.00143 -0.00276 0.00334 0.00058 1.84566 R6 2.60320 -0.00038 -0.00055 -0.00047 -0.00102 2.60219 R7 2.56220 -0.00083 0.00165 -0.00206 -0.00040 2.56179 R8 2.50253 -0.00093 0.00314 -0.00296 0.00019 2.50272 R9 2.55924 0.00007 -0.00056 -0.00025 -0.00081 2.55843 R10 2.49564 0.00035 -0.00049 0.00077 0.00028 2.49592 R11 2.53079 0.00070 -0.00238 0.00218 -0.00020 2.53059 R12 2.74763 -0.00015 0.00138 -0.00104 0.00034 2.74797 R13 2.46087 -0.00044 0.00114 -0.00099 0.00015 2.46101 R14 2.60383 -0.00073 0.00117 -0.00204 -0.00087 2.60296 R15 2.19258 -0.00067 0.00060 -0.00067 -0.00008 2.19250 R16 2.04095 0.00016 -0.00036 0.00039 0.00003 2.04098 R17 2.03957 0.00020 -0.00051 0.00061 0.00009 2.03966 R18 2.86742 0.00022 -0.00042 0.00047 0.00005 2.86747 R19 2.05296 0.00006 -0.00077 0.00072 -0.00005 2.05292 R20 2.06363 0.00055 -0.00147 0.00197 0.00050 2.06413 R21 2.95923 0.00073 0.00419 0.00088 0.00507 2.96429 R22 2.77869 0.00020 -0.00240 0.00109 -0.00132 2.77737 R23 2.80048 -0.00011 -0.00261 0.00084 -0.00178 2.79870 R24 2.77959 0.00024 -0.00321 0.00135 -0.00185 2.77774 R25 2.99026 0.00030 0.00223 0.00031 0.00255 2.99281 R26 2.54280 0.00012 -0.00009 0.00016 0.00005 2.54285 R27 2.04460 0.00010 -0.00031 0.00031 -0.00000 2.04460 R28 2.74386 -0.00058 -0.00189 -0.00046 -0.00235 2.74151 R29 2.54818 0.00014 0.00335 -0.00105 0.00231 2.55049 R30 2.05583 0.00019 -0.00036 0.00056 0.00021 2.05603 R31 2.52277 0.00015 0.00369 -0.00112 0.00258 2.52535 R32 2.79170 -0.00016 0.00014 -0.00041 -0.00027 2.79143 R33 2.04967 0.00029 -0.00082 0.00101 0.00019 2.04986 R34 2.58382 0.00007 0.00004 0.00020 0.00024 2.58406 R35 2.04053 0.00018 -0.00055 0.00060 0.00005 2.04057 R36 2.78934 -0.00005 0.00031 -0.00018 0.00013 2.78947 R37 2.64774 -0.00042 0.00093 -0.00116 -0.00023 2.64751 R38 2.64668 -0.00056 0.00078 -0.00156 -0.00078 2.64590 R39 2.61794 0.00025 -0.00022 0.00069 0.00047 2.61841 R40 2.04796 0.00033 -0.00103 0.00120 0.00017 2.04813 R41 2.64602 -0.00044 0.00076 -0.00127 -0.00051 2.64551 R42 2.04767 0.00021 -0.00072 0.00078 0.00006 2.04773 R43 2.64467 -0.00033 0.00056 -0.00089 -0.00033 2.64434 R44 2.71118 0.00045 -0.00087 0.00139 0.00052 2.71170 R45 2.61883 0.00034 -0.00028 0.00089 0.00061 2.61944 R46 2.04798 0.00017 -0.00067 0.00064 -0.00003 2.04795 R47 2.04661 0.00022 -0.00059 0.00080 0.00022 2.04682 A1 1.55592 -0.00053 0.00170 -0.00263 -0.00093 1.55499 A2 1.86415 0.00035 -0.00071 0.00110 0.00039 1.86454 A3 1.79354 0.00014 0.00053 -0.00203 -0.00150 1.79204 A4 1.79389 -0.00004 0.00101 -0.00162 -0.00061 1.79328 A5 1.91149 -0.00059 0.00148 -0.00159 -0.00011 1.91138 A6 2.09626 0.00060 0.00092 0.00032 0.00124 2.09750 A7 2.27521 -0.00001 -0.00242 0.00130 -0.00112 2.27408 A8 1.94934 0.00014 -0.00062 0.00029 -0.00033 1.94901 A9 2.00005 0.00015 -0.00163 0.00288 0.00125 2.00130 A10 2.15980 -0.00020 0.00155 -0.00243 -0.00087 2.15892 A11 2.12333 0.00004 0.00008 -0.00046 -0.00038 2.12296 A12 1.92577 0.00035 -0.00138 0.00236 0.00097 1.92674 A13 2.21416 -0.00035 0.00189 -0.00282 -0.00094 2.21322 A14 2.14324 0.00001 -0.00050 0.00050 -0.00002 2.14322 A15 1.92614 0.00067 -0.00155 0.00285 0.00131 1.92745 A16 1.88914 -0.00034 0.00087 -0.00187 -0.00100 1.88813 A17 1.90607 -0.00020 0.00165 -0.00173 -0.00009 1.90598 A18 1.96170 -0.00026 0.00098 -0.00183 -0.00084 1.96086 A19 1.87683 -0.00003 -0.00017 0.00091 0.00074 1.87757 A20 1.90337 0.00016 -0.00176 0.00166 -0.00010 1.90327 A21 1.97910 -0.00024 0.00280 -0.00235 0.00042 1.97952 A22 2.00518 0.00026 -0.00399 0.00517 0.00119 2.00636 A23 2.00595 0.00014 0.00143 -0.00216 -0.00074 2.00521 A24 2.11591 0.00008 -0.00179 0.00052 -0.00128 2.11463 A25 2.10647 -0.00003 -0.00030 0.00040 0.00008 2.10656 A26 2.03597 -0.00033 -0.00009 -0.00150 -0.00160 2.03437 A27 2.16799 0.00030 0.00112 0.00071 0.00183 2.16982 A28 1.94261 0.00012 0.00033 0.00142 0.00173 1.94434 A29 2.07340 -0.00010 -0.00135 0.00078 -0.00057 2.07283 A30 2.09447 -0.00001 0.00091 -0.00246 -0.00154 2.09294 A31 2.10077 -0.00031 -0.00032 -0.00082 -0.00117 2.09960 A32 2.07907 0.00028 -0.00045 0.00140 0.00097 2.08004 A33 2.10323 0.00003 0.00078 -0.00060 0.00020 2.10343 A34 2.11036 -0.00005 -0.00102 -0.00038 -0.00139 2.10897 A35 2.07642 -0.00009 -0.00019 -0.00055 -0.00074 2.07568 A36 2.08142 0.00014 0.00161 0.00022 0.00182 2.08324 A37 2.02325 0.00065 0.00270 0.00195 0.00462 2.02787 A38 2.06853 -0.00027 -0.00050 -0.00123 -0.00177 2.06676 A39 2.17536 -0.00037 -0.00050 -0.00190 -0.00245 2.17291 A40 2.14285 -0.00083 -0.00655 -0.00012 -0.00665 2.13621 A41 2.06657 0.00019 -0.00065 -0.00015 -0.00083 2.06574 A42 2.12114 -0.00053 -0.00313 -0.00009 -0.00325 2.11788 A43 2.08878 0.00035 0.00460 0.00021 0.00477 2.09355 A44 2.19211 -0.00027 0.00008 0.00036 0.00046 2.19257 A45 2.02638 0.00027 -0.00213 0.00254 0.00041 2.02679 A46 2.13409 -0.00006 -0.00298 0.00127 -0.00171 2.13238 A47 1.93326 -0.00005 -0.00011 -0.00194 -0.00205 1.93122 A48 1.94484 -0.00001 0.00239 -0.00178 0.00060 1.94544 A49 1.99069 0.00038 -0.00100 0.00200 0.00099 1.99168 A50 2.19603 -0.00000 -0.00035 0.00016 -0.00019 2.19584 A51 2.09634 -0.00038 0.00134 -0.00210 -0.00077 2.09557 A52 1.93058 0.00028 -0.00127 0.00213 0.00085 1.93142 A53 2.10178 -0.00005 -0.00077 -0.00023 -0.00100 2.10078 A54 2.25081 -0.00023 0.00206 -0.00193 0.00012 2.25094 A55 1.99814 -0.00028 0.00118 -0.00167 -0.00050 1.99764 A56 2.07851 -0.00016 0.00081 -0.00094 -0.00013 2.07838 A57 2.20648 0.00044 -0.00199 0.00263 0.00064 2.20712 A58 2.11702 0.00037 -0.00165 0.00219 0.00054 2.11756 A59 2.08852 -0.00015 0.00069 -0.00086 -0.00016 2.08836 A60 2.07765 -0.00022 0.00096 -0.00133 -0.00038 2.07727 A61 2.10712 0.00014 -0.00062 0.00081 0.00019 2.10731 A62 2.10369 -0.00021 0.00129 -0.00150 -0.00020 2.10349 A63 2.07232 0.00006 -0.00066 0.00068 0.00001 2.07233 A64 2.08749 0.00027 -0.00123 0.00148 0.00026 2.08774 A65 2.09792 0.00011 -0.00121 0.00140 0.00019 2.09811 A66 2.09777 -0.00038 0.00244 -0.00288 -0.00044 2.09732 A67 2.09933 -0.00057 0.00264 -0.00317 -0.00053 2.09880 A68 2.09159 0.00028 -0.00096 0.00133 0.00036 2.09195 A69 2.09226 0.00029 -0.00168 0.00184 0.00017 2.09243 A70 2.08659 0.00040 -0.00213 0.00243 0.00030 2.08689 A71 2.09766 -0.00041 0.00267 -0.00301 -0.00034 2.09732 A72 2.09893 0.00001 -0.00054 0.00058 0.00004 2.09897 A73 2.10817 -0.00002 0.00039 -0.00022 0.00017 2.10833 A74 2.08138 -0.00025 0.00191 -0.00221 -0.00030 2.08108 A75 2.09364 0.00027 -0.00230 0.00243 0.00013 2.09377 A76 3.14438 -0.00022 0.00022 -0.00527 -0.00505 3.13933 A77 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14153 D1 0.01119 -0.00018 0.00082 -0.00609 -0.00527 0.00592 D2 3.13610 -0.00011 -0.00068 -0.00253 -0.00321 3.13289 D3 -0.01232 0.00018 -0.00090 0.00631 0.00541 -0.00691 D4 3.12382 0.00003 0.00125 0.00018 0.00142 3.12524 D5 -0.84861 -0.00013 -0.00132 -0.00473 -0.00604 -0.85465 D6 1.68973 0.00003 -0.00630 0.00024 -0.00605 1.68368 D7 2.91208 0.00007 -0.00662 0.00089 -0.00575 2.90633 D8 -0.00745 -0.00003 0.00052 -0.00144 -0.00093 -0.00838 D9 3.13395 0.00002 -0.00003 0.00033 0.00030 3.13425 D10 0.00703 -0.00002 -0.00038 0.00008 -0.00030 0.00673 D11 -3.13980 0.00015 -0.00563 0.00717 0.00153 -3.13828 D12 -0.00000 -0.00009 0.00017 -0.00197 -0.00180 -0.00180 D13 3.12082 -0.00006 -0.00060 -0.00090 -0.00151 3.11931 D14 0.00472 0.00007 -0.00043 0.00214 0.00171 0.00644 D15 -3.13668 0.00002 0.00010 0.00041 0.00051 -3.13616 D16 -0.00469 0.00007 0.00014 0.00123 0.00137 -0.00332 D17 -3.14129 -0.00010 0.00516 -0.00552 -0.00037 3.14152 D18 -3.12270 0.00004 0.00096 0.00003 0.00099 -3.12171 D19 0.02388 -0.00013 0.00597 -0.00671 -0.00074 0.02314 D20 -0.82902 -0.00011 0.00989 -0.00354 0.00635 -0.82267 D21 -2.98243 0.00000 0.00908 -0.00185 0.00723 -2.97520 D22 1.23062 0.00012 0.00976 -0.00178 0.00798 1.23860 D23 2.28688 -0.00009 0.00900 -0.00226 0.00674 2.29362 D24 0.13347 0.00003 0.00819 -0.00057 0.00762 0.14109 D25 -1.93667 0.00014 0.00887 -0.00050 0.00837 -1.92830 D26 -0.00670 0.00013 -0.00049 0.00404 0.00355 -0.00315 D27 -3.13266 0.00005 0.00093 0.00068 0.00161 -3.13105 D28 -0.00320 0.00002 -0.00023 0.00102 0.00079 -0.00241 D29 -3.13482 -0.00001 -0.00012 0.00003 -0.00010 -3.13491 D30 1.16070 0.00032 0.00094 0.00716 0.00810 1.16879 D31 -1.33506 0.00008 0.00695 0.00015 0.00711 -1.32796 D32 -2.63941 0.00017 0.00737 0.00010 0.00748 -2.63193 D33 -3.01183 0.00019 0.00164 0.00553 0.00716 -3.00467 D34 0.77560 -0.00005 0.00764 -0.00147 0.00617 0.78177 D35 -0.52875 0.00004 0.00806 -0.00153 0.00654 -0.52221 D36 -0.91682 0.00021 -0.00006 0.00709 0.00702 -0.90980 D37 2.87061 -0.00003 0.00595 0.00008 0.00603 2.87664 D38 1.56626 0.00006 0.00636 0.00003 0.00640 1.57266 D39 -0.02758 0.00001 0.00568 -0.00657 -0.00092 -0.02850 D40 -2.58269 -0.00020 0.00299 -0.00820 -0.00523 -2.58792 D41 2.45929 0.00008 0.00185 -0.00205 -0.00019 2.45909 D42 -0.09582 -0.00013 -0.00084 -0.00369 -0.00451 -0.10033 D43 0.08126 -0.00011 0.00222 -0.00529 -0.00307 0.07819 D44 2.67026 -0.00011 0.00360 -0.00336 0.00024 2.67050 D45 -2.39241 0.00018 -0.00478 0.00192 -0.00286 -2.39526 D46 0.19659 0.00018 -0.00340 0.00385 0.00045 0.19705 D47 -2.92734 -0.00010 0.00019 0.00313 0.00333 -2.92401 D48 0.23040 -0.00007 -0.00062 0.00425 0.00363 0.23403 D49 -0.29923 0.00017 0.00284 0.00447 0.00731 -0.29192 D50 2.85852 0.00020 0.00202 0.00560 0.00761 2.86613 D51 2.24503 0.00017 0.00303 0.00321 0.00625 2.25127 D52 -0.88041 0.00020 0.00222 0.00433 0.00654 -0.87387 D53 0.10309 -0.00004 -0.00510 -0.00329 -0.00840 0.09470 D54 3.12248 -0.00001 0.00135 -0.00359 -0.00222 3.12027 D55 -2.47883 -0.00010 -0.00753 -0.00401 -0.01155 -2.49037 D56 0.54057 -0.00007 -0.00107 -0.00431 -0.00537 0.53520 D57 1.26825 -0.00007 -0.00685 -0.00400 -0.01086 1.25739 D58 -1.99554 -0.00005 -0.00040 -0.00430 -0.00468 -2.00022 D59 -0.20982 -0.00017 -0.00188 -0.00237 -0.00424 -0.21407 D60 -2.55837 -0.00002 -0.00225 0.00154 -0.00071 -2.55908 D61 2.28188 -0.00012 -0.00196 -0.00229 -0.00425 2.27763 D62 -0.06667 0.00003 -0.00233 0.00163 -0.00071 -0.06738 D63 3.13224 0.00009 -0.00231 0.00358 0.00125 3.13349 D64 -0.19640 0.00005 0.00018 -0.00088 -0.00072 -0.19713 D65 -0.02573 0.00007 -0.00150 0.00246 0.00095 -0.02478 D66 2.92881 0.00003 0.00099 -0.00201 -0.00102 2.92779 D67 -2.82456 -0.00005 -0.00120 -0.00699 -0.00820 -2.83276 D68 0.49955 -0.00005 -0.01001 -0.00018 -0.01021 0.48933 D69 0.50042 -0.00002 -0.00354 -0.00262 -0.00620 0.49423 D70 -2.45866 -0.00001 -0.01235 0.00418 -0.00820 -2.46686 D71 -0.26317 0.00010 0.00491 0.00292 0.00779 -0.25538 D72 2.68335 0.00011 0.01437 -0.00424 0.01008 2.69344 D73 2.74712 0.00007 0.00448 0.00046 0.00492 2.75205 D74 -0.26834 -0.00001 -0.00243 0.00078 -0.00164 -0.26998 D75 -0.08421 0.00001 0.00605 0.00180 0.00786 -0.07635 D76 3.03977 0.00010 0.00445 0.00559 0.01005 3.04982 D77 1.24436 0.00010 0.00652 0.00282 0.00934 1.25370 D78 -1.91484 0.00018 0.00492 0.00661 0.01153 -1.90331 D79 -2.69483 -0.00007 0.00591 -0.00118 0.00473 -2.69011 D80 0.42915 0.00001 0.00431 0.00262 0.00692 0.43607 D81 0.01155 -0.00015 0.00084 -0.00557 -0.00473 0.00682 D82 -3.14087 -0.00012 0.00074 -0.00452 -0.00378 3.13853 D83 -3.12399 0.00002 -0.00152 0.00122 -0.00030 -3.12429 D84 0.00677 0.00005 -0.00161 0.00227 0.00065 0.00742 D85 -2.95989 0.00003 0.00008 0.00156 0.00163 -2.95826 D86 0.18201 0.00003 -0.00010 0.00147 0.00137 0.18338 D87 0.19298 -0.00000 0.00018 0.00046 0.00064 0.19362 D88 -2.94830 -0.00001 0.00001 0.00038 0.00038 -2.94792 D89 -3.13318 0.00001 -0.00053 0.00048 -0.00006 -3.13324 D90 0.01958 0.00002 -0.00135 0.00148 0.00013 0.01970 D91 0.00810 0.00001 -0.00036 0.00056 0.00020 0.00830 D92 -3.12233 0.00002 -0.00118 0.00156 0.00038 -3.12194 D93 3.13521 -0.00001 0.00064 -0.00060 0.00004 3.13525 D94 -0.00476 -0.00002 0.00110 -0.00095 0.00015 -0.00462 D95 -0.00608 -0.00001 0.00048 -0.00069 -0.00021 -0.00629 D96 3.13713 -0.00002 0.00093 -0.00104 -0.00011 3.13703 D97 -0.00467 -0.00000 -0.00005 -0.00004 -0.00009 -0.00476 D98 -3.14042 0.00000 -0.00019 0.00026 0.00007 -3.14035 D99 3.12595 -0.00002 0.00077 -0.00103 -0.00027 3.12568 D100 -0.00980 -0.00001 0.00063 -0.00073 -0.00011 -0.00991 D101 -0.00086 -0.00001 0.00036 -0.00038 -0.00002 -0.00088 D102 -3.13938 -0.00000 0.00015 -0.00000 0.00015 -3.13924 D103 3.13489 -0.00001 0.00049 -0.00067 -0.00018 3.13471 D104 -0.00363 -0.00000 0.00028 -0.00029 -0.00001 -0.00364 D105 0.00285 0.00001 -0.00025 0.00026 0.00001 0.00286 D106 -3.14056 0.00001 -0.00036 0.00045 0.00009 -3.14046 D107 3.14137 -0.00000 -0.00004 -0.00012 -0.00015 3.14122 D108 -0.00203 0.00000 -0.00015 0.00007 -0.00007 -0.00211 D109 0.00067 0.00000 -0.00017 0.00028 0.00010 0.00077 D110 3.14063 0.00001 -0.00063 0.00063 -0.00000 3.14063 D111 -3.13911 0.00000 -0.00006 0.00009 0.00003 -3.13908 D112 0.00085 0.00001 -0.00052 0.00044 -0.00008 0.00078 Item Value Threshold Converged? Maximum Force 0.001428 0.000002 NO RMS Force 0.000273 0.000001 NO Maximum Displacement 0.068114 0.000006 NO RMS Displacement 0.013063 0.000004 NO Predicted change in Energy=-4.226419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689176 5.264017 7.290041 2 9 0 -1.117156 8.018153 3.923065 3 9 0 3.886985 9.704713 3.955959 4 8 0 3.116761 5.637918 4.848836 5 1 0 3.294723 5.416473 3.914386 6 7 0 5.279575 7.444978 0.932535 7 7 0 4.381891 6.037381 2.445658 8 7 0 4.979976 7.080364 3.068092 9 7 0 2.054881 7.516810 8.463767 10 7 0 -0.499439 9.390153 15.392851 11 6 0 4.584960 6.304938 1.168298 12 6 0 5.504652 7.905938 2.153534 13 6 0 4.955123 7.177739 4.518777 14 6 0 3.552723 6.929672 5.042459 15 6 0 2.438431 8.028053 4.930507 16 6 0 1.074750 7.556369 4.596925 17 6 0 0.121507 8.435282 4.237019 18 6 0 0.360033 9.855339 4.413652 19 6 0 1.648190 10.254336 4.358531 20 6 0 2.668106 9.394743 4.440548 21 6 0 3.096541 7.555824 6.291421 22 6 0 2.315536 6.888783 7.353066 23 6 0 1.038763 5.482893 8.860516 24 6 0 1.330815 6.732064 9.333940 25 6 0 0.937935 7.287685 10.643852 26 6 0 0.396048 6.473931 11.647331 27 6 0 0.022267 7.010103 12.869092 28 6 0 0.193376 8.379338 13.105220 29 6 0 0.739599 9.202750 12.114393 30 6 0 1.107335 8.654579 10.895508 31 6 0 -0.189251 8.939562 14.369688 32 1 0 4.219312 5.653828 0.388016 33 1 0 6.032917 8.809726 2.416378 34 1 0 0.851675 6.499619 4.661289 35 1 0 -0.465423 10.481667 4.745452 36 1 0 3.735393 8.332864 6.697299 37 1 0 0.478155 4.690964 9.334422 38 1 0 0.271151 5.409597 11.485254 39 1 0 -0.394939 6.372593 13.639636 40 1 0 0.872420 10.262341 12.299030 41 1 0 1.529919 9.286198 10.123722 42 1 0 5.333708 8.156574 4.799356 43 1 0 5.605900 6.409145 4.941680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176610 0.000000 3 F 5.972123 5.280814 0.000000 4 O 2.852593 4.944555 4.234300 0.000000 5 H 3.741132 5.121865 4.329146 0.976681 0.000000 6 N 7.620068 7.084488 4.023282 4.825001 4.116540 7 N 5.596147 6.028741 3.996908 2.745067 1.929929 8 N 5.652729 6.227796 2.978279 2.953518 2.514920 9 N 2.566409 5.561577 5.335153 4.210172 5.161927 10 N 9.352570 11.568057 12.253251 11.761480 12.725602 11 C 6.851629 6.560333 4.451594 4.018318 3.161500 12 C 6.922522 6.855084 3.016815 4.255654 3.765876 13 C 4.691338 6.159038 2.800586 2.420653 2.494850 14 C 3.361374 4.923983 2.998845 1.377018 1.904963 15 C 3.710617 3.695570 2.420588 2.485869 2.930203 16 C 3.589607 2.339185 3.596510 2.813134 3.158053 17 C 4.672842 1.344191 3.983626 4.143804 4.391652 18 C 5.578573 2.407907 3.559715 5.057230 5.344643 19 C 5.787808 3.582915 2.340162 4.869128 5.129645 20 C 5.112809 4.060911 1.347804 3.805486 4.061543 21 C 2.868850 4.855729 3.270613 2.399963 3.204122 22 C 1.742460 4.982345 4.683935 2.911665 3.866655 23 C 1.713865 5.954322 7.070418 4.520584 5.436723 24 C 2.541871 6.076525 6.655323 4.950042 5.912637 25 C 3.988439 7.065830 7.698496 6.407123 7.371675 26 C 4.703408 8.021140 9.043329 7.370260 8.325801 27 C 6.078915 9.074461 10.081711 8.705360 9.666198 28 C 6.764537 9.282237 9.955317 9.177660 10.142404 29 C 6.299975 8.482256 8.758885 8.434883 9.386409 30 C 4.983357 7.346316 7.548946 7.049842 8.000379 31 C 8.195091 10.528150 11.209234 10.605526 11.569943 32 H 7.361487 6.823818 5.408358 4.595083 3.653285 33 H 7.429181 7.349846 2.788608 4.947846 4.610412 34 H 3.022988 2.593688 4.470260 2.430702 2.774807 35 H 6.192020 2.677682 4.491149 6.025332 6.362827 36 H 3.735796 5.598451 3.069185 3.325996 4.055136 37 H 2.444270 6.549656 8.104670 5.289560 6.151115 38 H 4.430778 8.119031 9.392154 7.224380 8.152305 39 H 6.774204 9.881357 11.100068 9.494733 10.445490 40 H 7.123223 8.896717 8.888497 9.051394 9.982597 41 H 4.922708 6.860254 6.616057 6.606999 7.526298 42 H 5.277596 6.511582 2.280583 3.355731 3.528284 43 H 4.708168 6.987558 3.845398 2.607532 2.717033 6 7 8 9 10 6 N 0.000000 7 N 2.253154 0.000000 8 N 2.187077 1.353863 0.000000 9 N 8.192878 6.619768 6.153046 0.000000 10 N 15.693356 14.237214 13.684253 7.618803 0.000000 11 C 1.355642 1.320784 2.089626 7.816252 15.417767 12 C 1.324380 2.199417 1.339131 7.202178 14.612717 13 C 3.610791 2.434509 1.454162 4.908087 12.364971 14 C 4.487653 2.868289 2.440878 3.780689 11.384401 15 C 4.939216 3.730187 3.290313 3.590599 10.952033 16 C 5.578593 4.227583 4.220746 3.989322 11.063130 17 C 6.205319 5.206706 5.177540 4.737819 11.213827 18 C 6.490756 5.884314 5.554718 4.974400 11.022608 19 C 5.728603 5.377259 4.779135 4.951001 11.274543 20 C 4.788267 4.264801 3.547496 4.482072 11.401153 21 C 5.787537 4.329861 3.763408 2.409494 9.956498 22 C 7.093525 5.392343 5.049450 1.302312 8.878010 23 C 9.202561 7.254954 7.185906 2.307970 7.765574 24 C 9.310453 7.565718 7.259376 1.377425 6.864814 25 C 10.638808 8.979671 8.589134 2.460252 5.388822 26 C 11.815185 10.037346 9.745948 3.738236 4.830649 27 C 13.050279 11.340216 10.983779 4.878028 3.508015 28 C 13.225608 11.689940 11.195661 5.074667 2.595186 29 C 12.195699 10.806031 10.213760 4.230772 3.509789 30 C 10.868834 9.432519 8.873779 2.847056 4.832068 31 C 14.584201 13.095820 12.565970 6.476130 1.160220 32 H 2.151483 2.099389 3.129924 8.565817 16.166997 33 H 2.152174 3.226863 2.126995 7.353048 14.539512 34 H 5.865458 4.193460 4.463004 4.115972 11.195852 35 H 7.534243 6.966864 6.635870 5.382209 10.703255 36 H 6.033683 4.874798 4.035949 2.571084 9.729557 37 H 10.061308 8.031629 8.077284 3.351047 7.729335 38 H 11.856937 9.950206 9.788417 4.092850 5.630981 39 H 13.957812 12.175206 11.880581 5.839561 3.491468 40 H 12.512304 11.280763 10.592790 4.862653 3.494915 41 H 10.095936 8.811426 8.157850 2.482291 5.647372 42 H 3.932124 3.307088 2.068968 4.958620 12.156046 43 H 4.153635 2.804735 2.086300 5.122670 12.465493 11 12 13 14 15 11 C 0.000000 12 C 2.092779 0.000000 13 C 3.482026 2.535079 0.000000 14 C 4.057700 3.620637 1.517402 0.000000 15 C 4.661644 4.138623 2.688177 1.568637 0.000000 16 C 5.063904 5.071132 3.899585 2.594532 1.481009 17 C 5.820466 5.796496 5.002465 3.832602 2.452529 18 C 6.402162 5.947722 5.319347 4.375865 2.815289 19 C 5.865146 5.024866 4.519617 3.892094 2.430632 20 C 4.891711 3.936110 3.186169 2.687270 1.469916 21 C 5.479644 4.800384 2.596063 1.469719 1.583729 22 C 6.613812 6.183866 3.883827 2.621298 2.679894 23 C 8.510081 8.414208 6.087781 4.794863 4.886908 24 C 8.800545 8.387915 6.043181 4.836603 4.721929 25 C 10.200623 9.660364 7.325738 6.192002 5.953313 26 C 11.286526 10.875691 8.490983 7.334618 7.190434 27 C 12.578712 12.069889 9.699945 8.586429 8.360334 28 C 12.887174 12.180853 9.891668 8.854087 8.484669 29 C 11.958307 11.117831 8.919905 7.943098 7.474902 30 C 10.594022 9.814223 7.592710 6.573690 6.143744 31 C 14.283243 13.517519 11.252070 10.248864 9.840411 32 H 1.080039 3.137062 4.463956 4.871957 5.426114 33 H 3.150912 1.079344 2.871428 4.072133 4.455580 34 H 5.116278 5.469621 4.161543 2.761502 2.219545 35 H 7.466422 6.999586 6.352137 5.371255 3.806158 36 H 5.950134 4.894725 2.751002 2.177340 2.212820 37 H 9.282044 9.336320 7.029775 5.734608 5.862875 38 H 11.218295 10.986457 8.578912 7.388433 7.383638 39 H 13.429008 13.003340 10.604787 9.476593 9.306850 40 H 12.382939 11.399179 9.312120 8.423095 7.857452 41 H 9.920726 9.012630 6.898771 5.955181 5.420129 42 H 4.144124 2.663158 1.086356 2.176304 2.901095 43 H 3.910446 3.166133 1.092288 2.120528 3.557225 16 17 18 19 20 16 C 0.000000 17 C 1.345620 0.000000 18 C 2.414471 1.450743 0.000000 19 C 2.768517 2.377915 1.349661 0.000000 20 C 2.437797 2.728948 2.353737 1.336359 0.000000 21 C 2.637984 3.720866 4.037607 3.621568 2.644034 22 C 3.095406 4.112806 4.611356 4.554068 3.858355 23 C 4.741182 5.561895 6.273241 6.588318 6.123189 24 C 4.815014 5.508355 5.908172 6.104246 5.729179 25 C 6.054440 6.559805 6.763298 6.986468 6.776000 26 C 7.165231 7.670397 7.985069 8.305777 8.101303 27 C 8.356726 8.749495 8.927705 9.251936 9.150264 28 C 8.593322 8.868669 8.817579 9.062928 9.068180 29 C 7.702936 7.938770 7.737658 7.879389 7.914790 30 C 6.393691 6.734644 6.634361 6.751579 6.682093 31 C 9.950770 10.149968 10.013142 10.262947 10.342123 32 H 5.587740 6.272425 6.982298 6.598510 5.729197 33 H 5.559596 6.196750 6.104427 5.008462 3.970070 34 H 1.081955 2.111858 3.400572 3.850194 3.424893 35 H 3.309314 2.188763 1.088005 2.160728 3.330672 36 H 3.477576 4.373059 4.350406 3.676726 2.712861 37 H 5.568694 6.334875 7.134332 7.555103 7.132421 38 H 7.259716 7.855830 8.353446 8.726850 8.441248 39 H 9.237529 9.640053 9.890312 10.265535 10.155731 40 H 8.166128 8.300484 7.912482 7.978309 8.107586 41 H 5.809042 6.112360 5.856402 5.847111 5.797044 42 H 4.305804 5.249852 5.269916 4.263564 2.960952 43 H 4.686821 5.889002 6.298745 5.548786 4.218479 21 22 23 24 25 21 C 0.000000 22 C 1.477160 0.000000 23 C 3.889953 2.424681 0.000000 24 C 3.612933 2.217678 1.367425 0.000000 25 C 4.865710 3.589733 2.539238 1.476123 0.000000 26 C 6.094992 4.721996 3.026810 2.508426 1.401002 27 C 7.281121 5.974976 4.408437 3.779802 2.422229 28 C 7.452140 6.309722 5.207839 4.269641 2.793637 29 C 6.494193 5.523428 4.951217 3.766264 2.422664 30 C 5.134376 4.138439 3.769016 2.486866 1.400152 31 C 8.830037 7.727395 6.618728 5.704595 4.228605 32 H 6.303047 7.325394 9.051428 9.462323 10.891239 33 H 5.021009 6.471463 8.805469 8.618532 9.796263 34 H 2.968556 3.088689 4.324608 4.702900 6.034861 35 H 4.861910 5.238531 6.647110 6.191948 6.852887 36 H 1.084739 2.128707 4.480363 3.911065 4.949086 37 H 4.931858 3.483124 1.079825 2.212040 2.944311 38 H 6.290073 4.841743 2.735663 2.738605 2.163278 39 H 8.221115 6.865427 5.068241 4.652577 3.404214 40 H 6.954373 6.158412 5.890176 4.633005 3.404774 41 H 4.487207 3.747176 4.037579 2.680858 2.148263 42 H 2.755372 4.151878 6.487537 6.214083 7.364504 43 H 3.071409 4.107472 6.088838 6.137798 7.421354 26 27 28 29 30 26 C 0.000000 27 C 1.385602 0.000000 28 C 2.407716 1.399943 0.000000 29 C 2.789736 2.427310 1.399323 0.000000 30 C 2.413792 2.788674 2.407053 1.386146 0.000000 31 C 3.719293 2.453434 1.434968 2.453240 3.719177 32 H 11.918980 13.237519 13.614839 12.736215 11.362055 33 H 11.065293 12.191217 12.187568 11.055550 9.807195 34 H 7.000931 8.265382 8.675637 7.928950 6.601114 35 H 8.027454 8.847775 8.645203 7.575553 6.605680 36 H 6.253773 7.323116 7.321851 6.251112 4.963381 37 H 2.921517 4.252074 5.282435 5.305922 4.306170 38 H 1.083824 2.130392 3.383741 3.873405 3.402486 39 H 2.145976 1.083614 2.158412 3.409301 3.872276 40 H 3.873460 3.409513 2.157948 1.083727 2.147081 41 H 3.393507 3.871779 3.390881 2.143442 1.083132 42 H 8.608515 9.728640 9.770364 8.701155 7.434602 43 H 8.491908 9.715037 9.991019 9.106751 7.792761 31 32 33 34 35 31 C 0.000000 32 H 15.023935 0.000000 33 H 13.476418 4.166907 0.000000 34 H 10.064287 5.506106 6.100941 0.000000 35 H 9.750912 8.015112 7.102703 4.195061 0.000000 36 H 8.639240 6.871569 4.881833 3.977682 5.106263 37 H 6.621927 9.744821 9.781560 5.024831 7.448573 38 H 4.581766 11.781184 11.269575 6.934814 8.467194 39 H 2.676679 14.050387 13.161249 9.065368 9.797753 40 H 2.676661 13.202740 11.243114 8.514317 7.674273 41 H 4.593902 10.733635 8.939081 6.169539 5.859720 42 H 11.077338 5.192835 2.567895 4.780500 6.248110 43 H 11.352273 4.819646 3.510311 4.763345 7.313337 36 37 38 39 40 36 H 0.000000 37 H 5.552248 0.000000 38 H 6.593252 2.277139 0.000000 39 H 8.312542 4.703726 2.452020 0.000000 40 H 6.580189 6.323336 4.957104 4.305062 0.000000 41 H 4.184894 4.779684 4.297243 4.955383 2.473282 42 H 2.487544 7.493576 8.824772 10.684126 8.976773 43 H 3.206506 6.967216 8.501588 10.567206 9.559474 41 42 43 41 H 0.000000 42 H 6.640311 0.000000 43 H 7.193372 1.774219 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): 0.3250368 0.0642463 0.0618970 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 2862.9042522245 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 = 2862.8701239343 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.009823 -0.002996 0.002403 Rot= 1.000000 0.000040 0.000087 -0.000238 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2866 1725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2557 1776. Error on total polarization charges = 0.00984 SCF Done: E(RwB97XD) = -1754.31451817 A.U. after 11 cycles NFock= 11 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 0.000288742 -0.000030194 -0.000159702 2 9 0.000730255 0.000313230 0.000196904 3 9 0.000968416 0.000272081 -0.000263754 4 8 0.000305180 0.000533909 0.000636738 5 1 0.000091977 -0.000263668 -0.000952814 6 7 -0.000263468 -0.000257740 0.001416844 7 7 -0.000264448 -0.000109244 -0.000123484 8 7 -0.000158431 0.000150602 0.001448048 9 7 -0.000068042 -0.000479266 -0.000354804 10 7 0.000188425 -0.000146323 -0.000558092 11 6 0.000234179 0.000218545 -0.000513501 12 6 0.000347251 -0.000068121 -0.001386228 13 6 0.000058786 -0.000223664 -0.000429663 14 6 -0.000424956 -0.000228934 -0.000007043 15 6 -0.000539901 0.000535456 -0.000347645 16 6 0.000527044 -0.000500442 0.000128075 17 6 -0.001085158 0.000302431 -0.000271697 18 6 0.000534331 -0.001029302 -0.000018483 19 6 0.000168484 0.000556152 -0.000169601 20 6 -0.001225128 -0.000226136 0.000460930 21 6 0.000264452 -0.000182696 0.000140124 22 6 -0.000216941 0.000176328 0.000419564 23 6 0.000087355 0.000208297 -0.000189488 24 6 -0.000011910 0.000186373 0.000149406 25 6 0.000043953 -0.000190015 0.000051274 26 6 0.000048526 0.000589816 0.000053600 27 6 0.000268483 0.000210256 -0.000585807 28 6 -0.000016633 0.000319417 0.000231419 29 6 -0.000073226 -0.000879805 -0.000259809 30 6 -0.000063150 0.000083551 0.000085583 31 6 -0.000313672 0.000105453 0.000823678 32 1 -0.000021593 -0.000061842 -0.000172992 33 1 -0.000074201 0.000294691 -0.000067624 34 1 -0.000162063 -0.000062297 0.000122513 35 1 -0.000157656 0.000126076 0.000003142 36 1 0.000026360 0.000179612 0.000171725 37 1 -0.000166905 -0.000024127 0.000192353 38 1 0.000037653 -0.000276401 -0.000130208 39 1 -0.000086128 0.000026535 0.000248507 40 1 -0.000037480 0.000162432 0.000171955 41 1 0.000101807 -0.000078715 -0.000203371 42 1 -0.000062702 0.000141063 -0.000007353 43 1 0.000172133 -0.000373375 0.000020780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448048 RMS 0.000410080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033828 RMS 0.000213476 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= -4.00D-05 DEPred=-4.23D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 5.0454D-01 1.6110D-01 Trust test= 9.47D-01 RLast= 5.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00402 0.00952 0.01069 0.01089 0.01137 Eigenvalues --- 0.01442 0.01563 0.01599 0.01612 0.01650 Eigenvalues --- 0.01762 0.01787 0.01841 0.01851 0.02000 Eigenvalues --- 0.02074 0.02099 0.02105 0.02135 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02252 0.02377 0.02386 0.02462 Eigenvalues --- 0.02493 0.02536 0.02568 0.02608 0.02697 Eigenvalues --- 0.02848 0.03565 0.04590 0.05096 0.05624 Eigenvalues --- 0.06541 0.09170 0.09234 0.10758 0.12395 Eigenvalues --- 0.12869 0.15791 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16033 0.16113 Eigenvalues --- 0.16235 0.17467 0.17928 0.20357 0.20876 Eigenvalues --- 0.22014 0.22660 0.23025 0.23144 0.23427 Eigenvalues --- 0.23734 0.24141 0.24408 0.24515 0.24578 Eigenvalues --- 0.24914 0.24997 0.24999 0.25000 0.25188 Eigenvalues --- 0.28715 0.29820 0.30465 0.30504 0.31087 Eigenvalues --- 0.32474 0.33369 0.33407 0.34435 0.34948 Eigenvalues --- 0.35000 0.35118 0.35125 0.35305 0.35379 Eigenvalues --- 0.35401 0.35426 0.35503 0.35555 0.35703 Eigenvalues --- 0.35912 0.35927 0.36102 0.37706 0.40187 Eigenvalues --- 0.40891 0.41931 0.42562 0.45789 0.46021 Eigenvalues --- 0.46767 0.47930 0.48248 0.48518 0.49012 Eigenvalues --- 0.49732 0.51128 0.52062 0.52952 0.54304 Eigenvalues --- 0.55204 0.56428 0.57858 0.59571 0.60914 Eigenvalues --- 0.61977 0.65537 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.71963186D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65724 -0.22180 -0.04967 -0.40335 0.01758 Iteration 1 RMS(Cart)= 0.01603160 RMS(Int)= 0.00004928 Iteration 2 RMS(Cart)= 0.00009911 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29277 -0.00008 -0.00068 -0.00007 -0.00076 3.29202 R2 3.23874 0.00023 -0.00059 0.00085 0.00026 3.23900 R3 2.54015 -0.00082 0.00217 -0.00185 0.00032 2.54048 R4 2.54698 0.00103 -0.00167 0.00212 0.00045 2.54743 R5 1.84566 0.00099 -0.00058 0.00183 0.00124 1.84690 R6 2.60219 -0.00033 -0.00127 -0.00021 -0.00148 2.60070 R7 2.56179 -0.00047 0.00023 -0.00091 -0.00068 2.56111 R8 2.50272 -0.00088 0.00112 -0.00150 -0.00038 2.50233 R9 2.55843 0.00049 -0.00177 0.00162 -0.00015 2.55828 R10 2.49592 0.00017 0.00017 0.00016 0.00034 2.49626 R11 2.53059 0.00062 -0.00103 0.00125 0.00022 2.53081 R12 2.74797 -0.00061 0.00099 -0.00172 -0.00073 2.74723 R13 2.46101 -0.00052 0.00069 -0.00092 -0.00023 2.46078 R14 2.60296 -0.00029 -0.00065 -0.00030 -0.00095 2.60200 R15 2.19250 -0.00060 0.00018 -0.00046 -0.00028 2.19222 R16 2.04098 0.00017 -0.00027 0.00054 0.00027 2.04124 R17 2.03966 0.00019 -0.00016 0.00051 0.00035 2.04002 R18 2.86747 -0.00015 -0.00040 -0.00019 -0.00059 2.86688 R19 2.05292 0.00010 -0.00006 0.00016 0.00010 2.05302 R20 2.06413 0.00037 -0.00008 0.00097 0.00089 2.06501 R21 2.96429 0.00011 0.00585 -0.00093 0.00492 2.96922 R22 2.77737 0.00025 -0.00208 0.00073 -0.00137 2.77600 R23 2.79870 -0.00013 -0.00285 0.00056 -0.00231 2.79639 R24 2.77774 0.00009 -0.00401 0.00180 -0.00220 2.77554 R25 2.99281 0.00018 0.00357 0.00022 0.00381 2.99662 R26 2.54285 0.00025 -0.00004 0.00042 0.00036 2.54321 R27 2.04460 0.00010 -0.00021 0.00033 0.00012 2.04472 R28 2.74151 -0.00038 -0.00287 -0.00024 -0.00311 2.73840 R29 2.55049 0.00001 0.00383 -0.00118 0.00266 2.55315 R30 2.05603 0.00019 0.00002 0.00048 0.00050 2.05653 R31 2.52535 -0.00018 0.00425 -0.00152 0.00274 2.52810 R32 2.79143 -0.00001 -0.00017 -0.00000 -0.00017 2.79126 R33 2.04986 0.00021 -0.00015 0.00056 0.00041 2.05027 R34 2.58406 -0.00007 0.00034 -0.00020 0.00014 2.58420 R35 2.04057 0.00019 -0.00025 0.00055 0.00030 2.04087 R36 2.78947 -0.00011 0.00034 -0.00039 -0.00005 2.78942 R37 2.64751 -0.00031 0.00016 -0.00064 -0.00048 2.64703 R38 2.64590 -0.00021 -0.00063 -0.00019 -0.00082 2.64508 R39 2.61841 -0.00002 0.00053 -0.00022 0.00031 2.61872 R40 2.04813 0.00029 -0.00029 0.00079 0.00051 2.04864 R41 2.64551 -0.00018 -0.00033 -0.00023 -0.00057 2.64494 R42 2.04773 0.00019 -0.00026 0.00055 0.00029 2.04803 R43 2.64434 -0.00017 -0.00015 -0.00027 -0.00043 2.64391 R44 2.71170 0.00025 0.00023 0.00047 0.00070 2.71240 R45 2.61944 0.00003 0.00066 -0.00016 0.00050 2.61993 R46 2.04795 0.00018 -0.00035 0.00056 0.00021 2.04816 R47 2.04682 0.00014 0.00001 0.00033 0.00034 2.04716 A1 1.55499 -0.00017 -0.00067 -0.00014 -0.00081 1.55418 A2 1.86454 0.00013 -0.00086 0.00125 0.00038 1.86492 A3 1.79204 0.00070 -0.00305 0.00324 0.00019 1.79223 A4 1.79328 0.00003 -0.00165 0.00152 -0.00014 1.79314 A5 1.91138 -0.00031 0.00096 -0.00104 -0.00008 1.91130 A6 2.09750 -0.00005 0.00118 -0.00073 0.00045 2.09794 A7 2.27408 0.00036 -0.00217 0.00178 -0.00039 2.27370 A8 1.94901 0.00024 -0.00075 0.00083 0.00009 1.94909 A9 2.00130 -0.00027 0.00256 -0.00250 0.00006 2.00136 A10 2.15892 0.00006 -0.00126 0.00085 -0.00041 2.15851 A11 2.12296 0.00021 -0.00130 0.00165 0.00035 2.12331 A12 1.92674 -0.00016 0.00119 -0.00121 -0.00002 1.92671 A13 2.21322 -0.00003 -0.00072 0.00005 -0.00067 2.21255 A14 2.14322 0.00019 -0.00047 0.00117 0.00070 2.14392 A15 1.92745 -0.00043 0.00120 -0.00265 -0.00145 1.92600 A16 1.88813 0.00014 -0.00107 0.00100 -0.00007 1.88807 A17 1.90598 0.00006 0.00089 -0.00090 -0.00002 1.90597 A18 1.96086 0.00006 -0.00116 0.00079 -0.00037 1.96049 A19 1.87757 0.00014 0.00092 0.00012 0.00103 1.87860 A20 1.90327 0.00003 -0.00072 0.00162 0.00090 1.90417 A21 1.97952 -0.00033 0.00227 -0.00300 -0.00075 1.97877 A22 2.00636 0.00015 0.00075 -0.00084 -0.00010 2.00627 A23 2.00521 0.00028 -0.00029 0.00216 0.00186 2.00707 A24 2.11463 0.00009 -0.00516 0.00327 -0.00189 2.11274 A25 2.10656 0.00001 0.00084 0.00012 0.00097 2.10752 A26 2.03437 -0.00019 -0.00058 -0.00179 -0.00236 2.03201 A27 2.16982 -0.00002 -0.00031 0.00086 0.00056 2.17038 A28 1.94434 0.00022 0.00214 0.00071 0.00282 1.94716 A29 2.07283 -0.00005 -0.00032 -0.00031 -0.00062 2.07221 A30 2.09294 -0.00014 -0.00091 -0.00016 -0.00106 2.09187 A31 2.09960 -0.00029 -0.00176 -0.00010 -0.00191 2.09769 A32 2.08004 0.00025 0.00109 0.00054 0.00167 2.08170 A33 2.10343 0.00004 0.00067 -0.00047 0.00023 2.10366 A34 2.10897 0.00011 -0.00210 0.00097 -0.00110 2.10787 A35 2.07568 -0.00005 -0.00073 -0.00014 -0.00085 2.07482 A36 2.08324 -0.00006 0.00269 -0.00097 0.00169 2.08493 A37 2.02787 0.00053 0.00580 0.00054 0.00633 2.03420 A38 2.06676 -0.00025 -0.00209 -0.00032 -0.00241 2.06435 A39 2.17291 -0.00026 -0.00286 -0.00014 -0.00301 2.16990 A40 2.13621 -0.00049 -0.00972 0.00119 -0.00855 2.12766 A41 2.06574 -0.00008 -0.00260 0.00098 -0.00163 2.06411 A42 2.11788 -0.00007 -0.00336 -0.00001 -0.00339 2.11449 A43 2.09355 0.00016 0.00678 -0.00102 0.00572 2.09927 A44 2.19257 -0.00002 0.00067 0.00019 0.00086 2.19343 A45 2.02679 0.00015 -0.00040 0.00127 0.00087 2.02766 A46 2.13238 0.00003 -0.00204 0.00018 -0.00186 2.13052 A47 1.93122 0.00004 -0.00279 0.00045 -0.00234 1.92888 A48 1.94544 -0.00011 0.00147 -0.00113 0.00032 1.94577 A49 1.99168 0.00007 0.00093 -0.00022 0.00071 1.99239 A50 2.19584 0.00015 -0.00039 0.00067 0.00029 2.19612 A51 2.09557 -0.00022 -0.00055 -0.00045 -0.00100 2.09457 A52 1.93142 0.00001 0.00070 -0.00007 0.00063 1.93205 A53 2.10078 0.00016 -0.00168 0.00136 -0.00032 2.10045 A54 2.25094 -0.00017 0.00098 -0.00129 -0.00031 2.25063 A55 1.99764 -0.00015 -0.00020 -0.00042 -0.00062 1.99702 A56 2.07838 -0.00008 0.00007 -0.00024 -0.00017 2.07821 A57 2.20712 0.00022 0.00013 0.00066 0.00079 2.20791 A58 2.11756 0.00019 0.00012 0.00058 0.00070 2.11825 A59 2.08836 -0.00010 0.00001 -0.00028 -0.00028 2.08808 A60 2.07727 -0.00010 -0.00013 -0.00029 -0.00042 2.07685 A61 2.10731 0.00008 0.00001 0.00025 0.00026 2.10757 A62 2.10349 -0.00015 0.00032 -0.00083 -0.00051 2.10298 A63 2.07233 0.00007 -0.00033 0.00057 0.00024 2.07257 A64 2.08774 0.00019 -0.00021 0.00074 0.00052 2.08826 A65 2.09811 0.00009 -0.00025 0.00072 0.00047 2.09857 A66 2.09732 -0.00028 0.00047 -0.00146 -0.00099 2.09633 A67 2.09880 -0.00041 0.00045 -0.00157 -0.00111 2.09768 A68 2.09195 0.00010 -0.00002 0.00038 0.00037 2.09232 A69 2.09243 0.00030 -0.00044 0.00118 0.00075 2.09318 A70 2.08689 0.00032 -0.00052 0.00136 0.00084 2.08773 A71 2.09732 -0.00032 0.00069 -0.00164 -0.00095 2.09637 A72 2.09897 -0.00000 -0.00016 0.00028 0.00011 2.09908 A73 2.10833 -0.00009 0.00040 -0.00049 -0.00009 2.10824 A74 2.08108 -0.00015 0.00037 -0.00097 -0.00060 2.08048 A75 2.09377 0.00024 -0.00078 0.00146 0.00069 2.09446 A76 3.13933 0.00021 -0.00259 0.01180 0.00921 3.14854 A77 3.14153 0.00000 0.00005 0.00000 0.00006 3.14159 D1 0.00592 0.00007 0.00039 0.00053 0.00092 0.00684 D2 3.13289 0.00005 -0.00080 0.00131 0.00050 3.13340 D3 -0.00691 -0.00008 -0.00005 -0.00090 -0.00096 -0.00787 D4 3.12524 -0.00004 -0.00028 -0.00084 -0.00112 3.12412 D5 -0.85465 -0.00002 -0.00626 0.00057 -0.00568 -0.86034 D6 1.68368 -0.00012 -0.01125 0.00094 -0.01032 1.67336 D7 2.90633 0.00002 -0.01051 0.00155 -0.00895 2.89737 D8 -0.00838 0.00005 -0.00035 0.00165 0.00130 -0.00708 D9 3.13425 -0.00000 -0.00062 0.00053 -0.00009 3.13416 D10 0.00673 -0.00002 0.00100 -0.00138 -0.00038 0.00635 D11 -3.13828 0.00011 -0.00103 0.00397 0.00293 -3.13534 D12 -0.00180 0.00005 0.00104 0.00025 0.00129 -0.00052 D13 3.11931 0.00004 -0.00024 0.00052 0.00027 3.11959 D14 0.00644 -0.00007 -0.00041 -0.00121 -0.00162 0.00481 D15 -3.13616 -0.00001 -0.00015 -0.00012 -0.00027 -3.13643 D16 -0.00332 -0.00002 -0.00134 0.00077 -0.00058 -0.00390 D17 3.14152 -0.00014 0.00059 -0.00433 -0.00374 3.13778 D18 -3.12171 -0.00000 0.00005 0.00051 0.00056 -3.12115 D19 0.02314 -0.00012 0.00199 -0.00459 -0.00260 0.02053 D20 -0.82267 -0.00002 0.00904 -0.00190 0.00714 -0.81553 D21 -2.97520 0.00008 0.01042 -0.00186 0.00856 -2.96664 D22 1.23860 -0.00007 0.01140 -0.00388 0.00753 1.24612 D23 2.29362 -0.00004 0.00751 -0.00162 0.00589 2.29951 D24 0.14109 0.00006 0.00889 -0.00158 0.00731 0.14840 D25 -1.92830 -0.00009 0.00987 -0.00360 0.00628 -1.92202 D26 -0.00315 -0.00005 -0.00062 0.00001 -0.00061 -0.00376 D27 -3.13105 -0.00003 0.00050 -0.00074 -0.00023 -3.13128 D28 -0.00241 -0.00002 0.00058 -0.00074 -0.00016 -0.00257 D29 -3.13491 -0.00000 0.00145 -0.00087 0.00058 -3.13433 D30 1.16879 -0.00003 0.00274 0.00054 0.00328 1.17207 D31 -1.32796 0.00007 0.00559 0.00193 0.00751 -1.32045 D32 -2.63193 0.00002 0.00685 0.00019 0.00706 -2.62487 D33 -3.00467 -0.00011 0.00143 0.00050 0.00193 -3.00274 D34 0.78177 -0.00001 0.00428 0.00189 0.00616 0.78793 D35 -0.52221 -0.00006 0.00554 0.00015 0.00571 -0.51650 D36 -0.90980 0.00005 0.00044 0.00307 0.00350 -0.90630 D37 2.87664 0.00015 0.00329 0.00445 0.00773 2.88437 D38 1.57266 0.00010 0.00455 0.00272 0.00728 1.57994 D39 -0.02850 0.00022 0.00035 0.00219 0.00252 -0.02597 D40 -2.58792 0.00012 -0.00279 0.00246 -0.00032 -2.58824 D41 2.45909 -0.00004 -0.00208 0.00009 -0.00200 2.45710 D42 -0.10033 -0.00014 -0.00522 0.00036 -0.00485 -0.10517 D43 0.07819 -0.00004 -0.00288 0.00166 -0.00122 0.07697 D44 2.67050 -0.00003 0.00123 0.00206 0.00329 2.67379 D45 -2.39526 0.00013 -0.00796 0.00383 -0.00413 -2.39940 D46 0.19705 0.00014 -0.00386 0.00423 0.00037 0.19742 D47 -2.92401 0.00006 0.00505 0.00205 0.00712 -2.91690 D48 0.23403 0.00008 0.00464 0.00334 0.00798 0.24201 D49 -0.29192 0.00008 0.00713 0.00200 0.00913 -0.28279 D50 2.86613 0.00011 0.00672 0.00329 0.00999 2.87612 D51 2.25127 0.00009 0.00824 0.00232 0.01057 2.26184 D52 -0.87387 0.00012 0.00784 0.00361 0.01143 -0.86244 D53 0.09470 -0.00007 -0.00980 -0.00314 -0.01294 0.08175 D54 3.12027 -0.00005 -0.00262 -0.00361 -0.00622 3.11404 D55 -2.49037 -0.00005 -0.01206 -0.00216 -0.01422 -2.50459 D56 0.53520 -0.00003 -0.00489 -0.00262 -0.00750 0.52770 D57 1.25739 -0.00009 -0.01343 -0.00243 -0.01587 1.24152 D58 -2.00022 -0.00007 -0.00626 -0.00290 -0.00915 -2.00937 D59 -0.21407 -0.00014 -0.00379 -0.00187 -0.00564 -0.21971 D60 -2.55908 -0.00005 -0.00035 -0.00079 -0.00115 -2.56023 D61 2.27763 -0.00001 -0.00151 -0.00123 -0.00274 2.27489 D62 -0.06738 0.00008 0.00193 -0.00015 0.00176 -0.06563 D63 3.13349 0.00004 0.00139 -0.00075 0.00060 3.13409 D64 -0.19713 0.00005 0.00052 -0.00162 -0.00112 -0.19825 D65 -0.02478 0.00002 0.00181 -0.00205 -0.00026 -0.02504 D66 2.92779 0.00002 0.00094 -0.00292 -0.00199 2.92580 D67 -2.83276 0.00006 -0.00909 0.00103 -0.00810 -2.84086 D68 0.48933 -0.00003 -0.01353 0.00053 -0.01302 0.47631 D69 0.49423 0.00004 -0.00808 0.00176 -0.00637 0.48786 D70 -2.46686 -0.00005 -0.01252 0.00126 -0.01130 -2.47816 D71 -0.25538 -0.00003 0.00974 -0.00231 0.00740 -0.24798 D72 2.69344 0.00007 0.01467 -0.00180 0.01282 2.70625 D73 2.75205 0.00007 0.00470 0.00242 0.00712 2.75917 D74 -0.26998 0.00005 -0.00278 0.00284 0.00006 -0.26992 D75 -0.07635 0.00010 0.01257 0.00041 0.01299 -0.06336 D76 3.04982 0.00008 0.01132 0.00124 0.01257 3.06239 D77 1.25370 0.00005 0.01426 -0.00014 0.01412 1.26782 D78 -1.90331 0.00003 0.01301 0.00069 0.01369 -1.88962 D79 -2.69011 0.00002 0.00912 -0.00059 0.00853 -2.68158 D80 0.43607 0.00000 0.00787 0.00023 0.00810 0.44417 D81 0.00682 0.00007 -0.00028 0.00113 0.00085 0.00767 D82 3.13853 0.00006 -0.00122 0.00126 0.00004 3.13857 D83 -3.12429 0.00003 0.00000 0.00103 0.00103 -3.12326 D84 0.00742 0.00002 -0.00094 0.00116 0.00022 0.00765 D85 -2.95826 -0.00001 0.00075 0.00003 0.00078 -2.95748 D86 0.18338 0.00000 0.00035 0.00061 0.00096 0.18434 D87 0.19362 0.00001 0.00173 -0.00011 0.00162 0.19525 D88 -2.94792 0.00002 0.00133 0.00047 0.00180 -2.94612 D89 -3.13324 0.00001 -0.00035 0.00072 0.00037 -3.13287 D90 0.01970 0.00002 -0.00045 0.00117 0.00071 0.02041 D91 0.00830 0.00000 0.00005 0.00014 0.00019 0.00849 D92 -3.12194 0.00001 -0.00005 0.00059 0.00054 -3.12141 D93 3.13525 -0.00002 0.00031 -0.00076 -0.00045 3.13480 D94 -0.00462 -0.00003 0.00068 -0.00126 -0.00058 -0.00520 D95 -0.00629 -0.00001 -0.00008 -0.00019 -0.00028 -0.00657 D96 3.13703 -0.00002 0.00029 -0.00069 -0.00040 3.13662 D97 -0.00476 0.00000 -0.00007 0.00010 0.00003 -0.00473 D98 -3.14035 0.00000 0.00005 0.00006 0.00011 -3.14024 D99 3.12568 -0.00001 0.00004 -0.00035 -0.00031 3.12537 D100 -0.00991 -0.00001 0.00015 -0.00038 -0.00023 -0.01014 D101 -0.00088 -0.00001 0.00012 -0.00030 -0.00018 -0.00106 D102 -3.13924 -0.00001 0.00026 -0.00037 -0.00011 -3.13934 D103 3.13471 -0.00001 0.00000 -0.00025 -0.00025 3.13446 D104 -0.00364 -0.00001 0.00014 -0.00032 -0.00018 -0.00383 D105 0.00286 0.00000 -0.00015 0.00025 0.00009 0.00296 D106 -3.14046 0.00001 -0.00003 0.00022 0.00019 -3.14028 D107 3.14122 0.00000 -0.00029 0.00031 0.00002 3.14124 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 3.14063 0.00001 -0.00023 0.00050 0.00026 3.14090 D111 -3.13908 0.00000 0.00001 0.00003 0.00004 -3.13904 D112 0.00078 0.00001 -0.00036 0.00053 0.00017 0.00095 Item Value Threshold Converged? Maximum Force 0.001034 0.000002 NO RMS Force 0.000213 0.000001 NO Maximum Displacement 0.075868 0.000006 NO RMS Displacement 0.016037 0.000004 NO Predicted change in Energy=-3.022338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709695 5.248680 7.299926 2 9 0 -1.108774 8.018284 3.933388 3 9 0 3.900454 9.703655 3.985564 4 8 0 3.120295 5.631211 4.845903 5 1 0 3.287999 5.416422 3.907323 6 7 0 5.259866 7.464306 0.929258 7 7 0 4.359011 6.052116 2.436035 8 7 0 4.972299 7.083098 3.063479 9 7 0 2.061483 7.508126 8.465359 10 7 0 -0.519839 9.416189 15.373377 11 6 0 4.556561 6.328923 1.159596 12 6 0 5.498310 7.911919 2.152464 13 6 0 4.958760 7.168299 4.514690 14 6 0 3.559062 6.920384 5.044733 15 6 0 2.445125 8.023429 4.938718 16 6 0 1.081713 7.552855 4.607906 17 6 0 0.131295 8.433762 4.244703 18 6 0 0.371652 9.852478 4.416051 19 6 0 1.659977 10.256727 4.369185 20 6 0 2.676263 9.391018 4.455492 21 6 0 3.108656 7.543270 6.296568 22 6 0 2.327723 6.876382 7.358238 23 6 0 1.053132 5.472306 8.867320 24 6 0 1.338561 6.724584 9.336771 25 6 0 0.939370 7.284877 10.642748 26 6 0 0.398964 6.474439 11.649349 27 6 0 0.018926 7.015622 12.867149 28 6 0 0.181906 8.386676 13.096594 29 6 0 0.726775 9.206490 12.102363 30 6 0 1.101044 8.653544 10.887331 31 6 0 -0.207468 8.952008 14.357144 32 1 0 4.179164 5.688744 0.375676 33 1 0 6.034987 8.809938 2.418783 34 1 0 0.855051 6.497113 4.677192 35 1 0 -0.457561 10.481082 4.734787 36 1 0 3.748886 8.319556 6.702293 37 1 0 0.493696 4.680203 9.342677 38 1 0 0.280420 5.408281 11.492799 39 1 0 -0.397139 6.380608 13.640585 40 1 0 0.853568 10.267826 12.281788 41 1 0 1.522974 9.282642 10.112878 42 1 0 5.341515 8.144053 4.800504 43 1 0 5.610640 6.393873 4.926315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.191151 0.000000 3 F 5.969189 5.285410 0.000000 4 O 2.856283 4.941237 4.234812 0.000000 5 H 3.745522 5.109009 4.331465 0.977339 0.000000 6 N 7.622213 7.063375 4.025382 4.824740 4.117154 7 N 5.596591 6.000380 3.993126 2.742088 1.927658 8 N 5.653067 6.213756 2.977653 2.952106 2.515302 9 N 2.566532 5.554238 5.317022 4.212405 5.162873 10 N 9.355188 11.540118 12.218998 11.764537 12.726671 11 C 6.853848 6.530228 4.450325 4.017278 3.160999 12 C 6.924075 6.843724 3.020550 4.255726 3.767295 13 C 4.690298 6.154295 2.797859 2.419152 2.495878 14 C 3.361644 4.922313 2.997496 1.376233 1.905014 15 C 3.716907 3.693361 2.418603 2.487404 2.927575 16 C 3.598688 2.338767 3.599799 2.811614 3.150057 17 C 4.687268 1.344362 3.985767 4.141238 4.379834 18 C 5.594823 2.406012 3.558076 5.055581 5.333148 19 C 5.802779 3.586994 2.339400 4.873929 5.127604 20 C 5.117033 4.059987 1.348042 3.806013 4.058587 21 C 2.868616 4.857672 3.261127 2.400111 3.203769 22 C 1.742060 4.984280 4.673530 2.913837 3.868129 23 C 1.714003 5.958148 7.059965 4.524402 5.440526 24 C 2.542590 6.071215 6.638793 4.953578 5.915276 25 C 3.989229 7.053246 7.677018 6.410495 7.373813 26 C 4.705101 8.012040 9.023406 7.375876 8.330959 27 C 6.080687 9.060305 10.058545 8.710653 9.670717 28 C 6.766278 9.260989 9.928389 9.181537 10.144601 29 C 6.300300 8.456550 8.729366 8.436099 9.385263 30 C 4.983274 7.324218 7.521556 7.050583 7.998890 31 C 8.197224 10.504232 11.180772 10.609685 11.572269 32 H 7.364590 6.785746 5.406337 4.594284 3.652516 33 H 7.430765 7.345343 2.794596 4.948803 4.612770 34 H 3.027827 2.593032 4.476018 2.430962 2.771250 35 H 6.217312 2.670523 4.489768 6.027823 6.353322 36 H 3.734400 5.599506 3.052756 3.326937 4.056163 37 H 2.444310 6.555235 8.095661 5.293809 6.155747 38 H 4.432660 8.117061 9.376218 7.231584 8.159965 39 H 6.776722 9.870060 11.078419 9.501598 10.452095 40 H 7.123463 8.866060 8.856023 9.051444 9.979691 41 H 4.921423 6.834529 6.585866 6.604953 7.521428 42 H 5.274506 6.509526 2.274455 3.354140 3.529117 43 H 4.707746 6.983919 3.842447 2.605751 2.718164 6 7 8 9 10 6 N 0.000000 7 N 2.253041 0.000000 8 N 2.186987 1.353784 0.000000 9 N 8.186843 6.614481 6.150920 0.000000 10 N 15.679522 14.230073 13.679930 7.617390 0.000000 11 C 1.355282 1.320963 2.089590 7.809616 15.405603 12 C 1.324177 2.199382 1.339246 7.199130 14.603886 13 C 3.610209 2.434414 1.453774 4.910955 12.368473 14 C 4.486170 2.863410 2.439074 3.780062 11.381887 15 C 4.930634 3.716512 3.284410 3.584679 10.936769 16 C 5.567518 4.208316 4.212195 3.980188 11.042298 17 C 6.183386 5.178523 5.162839 4.732480 11.190913 18 C 6.461867 5.853396 5.537587 4.974777 11.002186 19 C 5.708758 5.357295 4.769515 4.949208 11.249459 20 C 4.777191 4.249485 3.540619 4.472390 11.376111 21 C 5.782903 4.323268 3.760026 2.408622 9.953002 22 C 7.090480 5.388287 5.047918 1.302191 8.877031 23 C 9.202039 7.254409 7.186035 2.307143 7.768991 24 C 9.306454 7.562770 7.258566 1.376922 6.865785 25 C 10.632533 8.975733 8.587814 2.459675 5.389864 26 C 11.812221 10.037205 9.746949 3.737682 4.833888 27 C 13.045383 11.338996 10.984189 4.877536 3.512003 28 C 13.216676 11.685286 11.194221 5.074741 2.595396 29 C 12.182873 10.797274 10.209540 4.230093 3.506786 30 C 10.856947 9.423703 8.869362 2.846115 4.830476 31 C 14.574400 13.091026 12.564621 6.476578 1.160072 32 H 2.151044 2.099872 3.130107 8.557903 16.152570 33 H 2.151795 3.227193 2.127655 7.351499 14.531166 34 H 5.863861 4.183126 4.460850 4.102175 11.172274 35 H 7.501465 6.935371 6.619891 5.394554 10.691934 36 H 6.028470 4.869754 4.033180 2.571799 9.726886 37 H 10.062466 8.032715 8.078374 3.350342 7.734737 38 H 11.857931 9.953613 9.791434 4.092301 5.635834 39 H 13.955427 12.176651 11.882741 5.839442 3.497481 40 H 12.496205 11.269393 10.586958 4.862112 3.488474 41 H 10.080158 8.798484 8.150452 2.480568 5.644800 42 H 3.931319 3.306392 2.068623 4.959252 12.155634 43 H 4.152750 2.808001 2.086305 5.134482 12.484321 11 12 13 14 15 11 C 0.000000 12 C 2.092499 0.000000 13 C 3.481806 2.534600 0.000000 14 C 4.054518 3.620641 1.517089 0.000000 15 C 4.648793 4.134922 2.688755 1.571242 0.000000 16 C 5.046129 5.066010 3.897187 2.593858 1.479788 17 C 5.790614 5.783998 4.997870 3.831442 2.450274 18 C 6.366584 5.930617 5.315646 4.376299 2.813874 19 C 5.841174 5.014457 4.521231 3.897958 2.434840 20 C 4.875949 3.931364 3.186499 2.688972 1.468751 21 C 5.473532 4.797911 2.595877 1.468994 1.585744 22 C 6.609886 6.182640 3.885014 2.621152 2.680220 23 C 8.509808 8.414311 6.088983 4.794663 4.886696 24 C 8.796491 8.386152 6.046088 4.836378 4.717452 25 C 10.194512 9.657227 7.329541 6.191398 5.945479 26 C 11.284578 10.874764 8.495677 7.335260 7.184617 27 C 12.574915 12.067787 9.705094 8.586724 8.352374 28 C 12.878815 12.176352 9.897063 8.853681 8.473787 29 C 11.945368 11.110534 8.923939 7.940924 7.461245 30 C 10.581743 9.807337 7.595951 6.571274 6.131036 31 C 14.274166 13.512658 11.258127 10.248671 9.828798 32 H 1.080180 3.136818 4.464112 4.868425 5.411007 33 H 3.150671 1.079531 2.871597 4.073847 4.455982 34 H 5.109104 5.471360 4.161409 2.761507 2.219544 35 H 7.427236 6.981504 6.352913 5.376606 3.808836 36 H 5.944447 4.891585 2.752234 2.177435 2.213071 37 H 9.283747 9.337522 7.031136 5.734737 5.863455 38 H 11.220875 10.988013 8.583620 7.390095 7.381120 39 H 13.428213 13.003006 10.610752 9.477951 9.300528 40 H 12.366498 11.389783 9.315980 8.420216 7.841624 41 H 9.903957 9.002798 6.900346 5.950799 5.404435 42 H 4.143315 2.662816 1.086410 2.175810 2.902193 43 H 3.911965 3.164069 1.092757 2.121369 3.560349 16 17 18 19 20 16 C 0.000000 17 C 1.345811 0.000000 18 C 2.414386 1.449098 0.000000 19 C 2.775302 2.382344 1.351071 0.000000 20 C 2.438168 2.727202 2.350687 1.337811 0.000000 21 C 2.638214 3.723951 4.044747 3.629921 2.643993 22 C 3.094266 4.116288 4.619504 4.561475 3.856269 23 C 4.740476 5.566741 6.282048 6.594859 6.120056 24 C 4.807720 5.505265 5.910340 6.103790 5.720682 25 C 6.042466 6.550412 6.759189 6.979166 6.762748 26 C 7.156189 7.664162 7.983263 8.300399 8.089752 27 C 8.344653 8.739012 8.921504 9.241926 9.135640 28 C 8.576873 8.852162 8.805476 9.047069 9.049816 29 C 7.682928 7.917988 7.721581 7.859765 7.893617 30 C 6.375192 6.716638 6.621700 6.735638 6.662862 31 C 9.933140 10.131378 9.998578 10.244460 10.322371 32 H 5.566047 6.236164 6.939629 6.569695 5.710556 33 H 5.559446 6.191047 6.095025 5.003797 3.970751 34 H 1.082020 2.112222 3.400050 3.857133 3.426464 35 H 3.310586 2.185968 1.088270 2.160547 3.329729 36 H 3.476795 4.374901 4.356887 3.682332 2.710474 37 H 5.569197 6.341127 7.144156 7.562635 7.130214 38 H 7.255551 7.855614 8.357007 8.726768 8.433620 39 H 9.227701 9.632097 9.886200 10.257430 10.142697 40 H 8.143193 8.275277 7.891425 7.953597 8.083435 41 H 5.787192 6.090390 5.839871 5.827316 5.774758 42 H 4.304942 5.247784 5.269351 4.266516 2.962689 43 H 4.685702 5.886337 6.298357 5.553357 4.220796 21 22 23 24 25 21 C 0.000000 22 C 1.477071 0.000000 23 C 3.888809 2.423498 0.000000 24 C 3.611968 2.217222 1.367499 0.000000 25 C 4.864344 3.589205 2.539783 1.476095 0.000000 26 C 6.094021 4.721790 3.028513 2.508671 1.400747 27 C 7.279930 5.974783 4.410220 3.780174 2.422329 28 C 7.451010 6.309854 5.209544 4.270442 2.794473 29 C 6.492065 5.522604 4.951378 3.765985 2.422451 30 C 5.132087 4.137335 3.768689 2.486270 1.399718 31 C 8.829162 7.727878 6.620846 5.705767 4.229812 32 H 6.296207 7.320826 9.051351 9.457442 10.883780 33 H 5.020466 6.471527 8.805811 8.617637 9.794117 34 H 2.965731 3.082307 4.318176 4.690117 6.017935 35 H 4.877274 5.256821 6.666923 6.206093 6.860841 36 H 1.084956 2.129019 4.478981 3.910764 4.948851 37 H 4.930917 3.482077 1.079981 2.212086 2.945019 38 H 6.289508 4.841628 2.737575 2.738754 2.162964 39 H 8.220521 6.865752 5.070735 4.653364 3.404554 40 H 6.952085 6.157627 5.890283 4.632809 3.404674 41 H 4.483751 3.745097 4.036190 2.679555 2.147655 42 H 2.754053 4.151137 6.485943 6.214197 7.365384 43 H 3.075488 4.113953 6.095218 6.149158 7.435876 26 27 28 29 30 26 C 0.000000 27 C 1.385765 0.000000 28 C 2.407963 1.399642 0.000000 29 C 2.788688 2.426077 1.399097 0.000000 30 C 2.412900 2.788091 2.407671 1.386409 0.000000 31 C 3.719981 2.453758 1.435339 2.453897 3.720335 32 H 11.916498 13.232728 13.604363 12.720406 11.347236 33 H 11.064477 12.189378 12.184144 11.050163 9.802273 34 H 6.987095 8.248840 8.655051 7.905084 6.578490 35 H 8.037287 8.852783 8.643799 7.570232 6.604766 36 H 6.252983 7.322452 7.322222 6.251445 4.963583 37 H 2.923866 4.254585 5.284606 5.306361 4.306073 38 H 1.084092 2.130907 3.384185 3.872621 3.401727 39 H 2.146534 1.083769 2.157668 3.408067 3.871847 40 H 3.872522 3.408242 2.157258 1.083838 2.147479 41 H 3.392660 3.871376 3.391723 2.144245 1.083313 42 H 8.609477 9.730061 9.772694 8.702974 7.435768 43 H 8.506894 9.731941 10.009789 9.124616 7.808731 31 32 33 34 35 31 C 0.000000 32 H 15.012425 0.000000 33 H 13.472672 4.166559 0.000000 34 H 10.042755 5.496019 6.105842 0.000000 35 H 9.746300 7.966654 7.092938 4.195031 0.000000 36 H 8.639993 6.865304 4.880081 3.974496 5.122253 37 H 6.624563 9.747151 9.782685 5.019810 7.469119 38 H 4.582632 11.784282 11.270496 6.925912 8.482255 39 H 2.676104 14.049165 13.160651 9.051186 9.804630 40 H 2.676617 13.182682 11.236166 8.488119 7.663012 41 H 4.595383 10.713755 8.932010 6.144264 5.855137 42 H 11.080315 5.192177 2.568443 4.780792 6.252624 43 H 11.372553 4.822307 3.507871 4.763228 7.318813 36 37 38 39 40 36 H 0.000000 37 H 5.550926 0.000000 38 H 6.592020 2.280046 0.000000 39 H 8.311976 4.707120 2.453058 0.000000 40 H 6.580987 6.323719 4.956429 4.303611 0.000000 41 H 4.185010 4.778606 4.296371 4.955134 2.474442 42 H 2.486779 7.492059 8.825301 10.685922 8.978959 43 H 3.213795 6.973093 8.514772 10.584521 9.578112 41 42 43 41 H 0.000000 42 H 6.640705 0.000000 43 H 7.207942 1.775214 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): 0.3255136 0.0643570 0.0619760 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 2863.7292368327 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 = 2863.6950850941 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.016170 -0.006672 0.005586 Rot= 1.000000 0.000126 0.000126 -0.000370 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 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3127 3036. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3271 344. Error on total polarization charges = 0.00985 SCF Done: E(RwB97XD) = -1754.31454428 A.U. after 12 cycles NFock= 12 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 0.000110713 0.000117840 -0.000067497 2 9 0.000751150 0.000331985 0.000116506 3 9 0.000979150 0.000155027 -0.000181416 4 8 0.000009167 0.000182308 0.000441802 5 1 0.000093793 -0.000043049 -0.000458551 6 7 -0.000087577 -0.000209399 0.001216980 7 7 0.000037353 -0.000231322 -0.000360351 8 7 -0.000100501 0.000366942 0.001076328 9 7 0.000065697 -0.000258689 -0.000432391 10 7 -0.000002274 -0.000356146 -0.000162613 11 6 -0.000117510 -0.000009696 -0.000509301 12 6 0.000276451 0.000180891 -0.001179404 13 6 0.000318709 -0.000172918 -0.000317275 14 6 -0.000365825 0.000140397 0.000041108 15 6 -0.000344965 0.000007703 -0.000010606 16 6 0.000604099 -0.000254226 0.000134590 17 6 -0.001271289 -0.000030725 -0.000335688 18 6 0.000382562 -0.000331236 0.000167404 19 6 0.000191997 -0.000190969 -0.000325904 20 6 -0.001166831 0.000188415 0.000375481 21 6 0.000158768 -0.000078146 -0.000118847 22 6 -0.000014316 0.000356979 0.000243777 23 6 -0.000013287 -0.000111643 0.000034743 24 6 -0.000167296 -0.000057673 0.000115153 25 6 -0.000003656 -0.000334696 0.000018293 26 6 -0.000065818 0.000193561 0.000203097 27 6 0.000167202 -0.000162162 -0.000499748 28 6 -0.000144435 -0.000033937 0.000372170 29 6 0.000075053 -0.000402308 -0.000361501 30 6 -0.000045447 0.000492253 0.000243902 31 6 0.000084651 0.000596483 0.000033711 32 1 -0.000006458 -0.000041431 -0.000051555 33 1 -0.000051069 0.000107206 -0.000006092 34 1 -0.000087427 -0.000006011 0.000139637 35 1 -0.000125649 0.000034536 0.000042493 36 1 0.000040709 0.000003260 0.000069308 37 1 -0.000091947 0.000038654 0.000172502 38 1 0.000024847 -0.000113168 -0.000061332 39 1 -0.000039869 -0.000014983 0.000103328 40 1 -0.000012274 0.000114760 0.000079153 41 1 0.000029543 -0.000055805 -0.000035154 42 1 0.000012497 0.000035709 0.000009074 43 1 -0.000088389 -0.000144573 0.000024689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271289 RMS 0.000331638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988961 RMS 0.000160004 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= -2.61D-05 DEPred=-3.02D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 5.0454D-01 1.9632D-01 Trust test= 8.64D-01 RLast= 6.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00973 0.01064 0.01089 0.01132 Eigenvalues --- 0.01445 0.01573 0.01577 0.01612 0.01654 Eigenvalues --- 0.01781 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 --- 0.02232 0.02347 0.02383 0.02431 0.02459 Eigenvalues --- 0.02517 0.02558 0.02564 0.02620 0.02756 Eigenvalues --- 0.03236 0.03878 0.04636 0.05129 0.05612 Eigenvalues --- 0.06576 0.09164 0.09239 0.10831 0.12374 Eigenvalues --- 0.12786 0.15808 0.15882 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16069 Eigenvalues --- 0.16288 0.17561 0.17944 0.20399 0.20913 Eigenvalues --- 0.21993 0.22696 0.22925 0.23181 0.23420 Eigenvalues --- 0.23736 0.23994 0.24270 0.24511 0.24617 Eigenvalues --- 0.24880 0.24983 0.24999 0.25000 0.25612 Eigenvalues --- 0.28681 0.29880 0.30508 0.30870 0.31724 Eigenvalues --- 0.32796 0.33267 0.33502 0.34452 0.34952 Eigenvalues --- 0.34999 0.35079 0.35156 0.35310 0.35349 Eigenvalues --- 0.35407 0.35427 0.35446 0.35566 0.35700 Eigenvalues --- 0.35913 0.35921 0.36046 0.37722 0.40211 Eigenvalues --- 0.40665 0.41929 0.42547 0.45764 0.46214 Eigenvalues --- 0.46785 0.47867 0.47999 0.48929 0.49003 Eigenvalues --- 0.49911 0.51019 0.51911 0.52598 0.54219 Eigenvalues --- 0.54869 0.56581 0.57770 0.58014 0.61616 Eigenvalues --- 0.62548 0.65356 1.28197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.17410221D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80803 0.81409 -0.38279 -0.12219 -0.27855 RFO-DIIS coefs: 0.16140 Iteration 1 RMS(Cart)= 0.00491984 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29202 0.00002 -0.00033 0.00008 -0.00024 3.29177 R2 3.23900 0.00014 0.00006 0.00031 0.00036 3.23936 R3 2.54048 -0.00082 0.00043 -0.00106 -0.00063 2.53985 R4 2.54743 0.00099 -0.00030 0.00130 0.00100 2.54843 R5 1.84690 0.00047 0.00065 0.00036 0.00100 1.84791 R6 2.60070 -0.00016 -0.00057 -0.00004 -0.00061 2.60009 R7 2.56111 -0.00022 -0.00050 -0.00008 -0.00058 2.56053 R8 2.50233 -0.00064 -0.00049 -0.00035 -0.00084 2.50149 R9 2.55828 0.00059 -0.00117 0.00153 0.00036 2.55864 R10 2.49626 0.00001 0.00033 -0.00015 0.00018 2.49644 R11 2.53081 0.00051 0.00023 0.00041 0.00065 2.53145 R12 2.74723 -0.00019 0.00030 -0.00089 -0.00059 2.74664 R13 2.46078 -0.00040 0.00007 -0.00047 -0.00040 2.46038 R14 2.60200 0.00016 -0.00096 0.00059 -0.00036 2.60164 R15 2.19222 -0.00028 -0.00009 -0.00014 -0.00023 2.19199 R16 2.04124 0.00007 -0.00009 0.00027 0.00018 2.04143 R17 2.04002 0.00006 0.00006 0.00017 0.00023 2.04024 R18 2.86688 0.00019 0.00001 0.00001 0.00002 2.86690 R19 2.05302 0.00004 0.00028 -0.00012 0.00016 2.05318 R20 2.06501 0.00006 0.00050 0.00002 0.00052 2.06553 R21 2.96922 -0.00009 0.00227 -0.00103 0.00124 2.97045 R22 2.77600 0.00000 -0.00040 0.00007 -0.00034 2.77566 R23 2.79639 -0.00016 -0.00077 0.00004 -0.00074 2.79566 R24 2.77554 0.00003 -0.00140 0.00090 -0.00049 2.77505 R25 2.99662 -0.00003 0.00129 0.00005 0.00135 2.99797 R26 2.54321 0.00036 -0.00005 0.00043 0.00037 2.54358 R27 2.04472 0.00003 -0.00004 0.00014 0.00010 2.04482 R28 2.73840 -0.00014 -0.00103 -0.00010 -0.00113 2.73727 R29 2.55315 -0.00002 0.00117 -0.00052 0.00065 2.55381 R30 2.05653 0.00013 0.00011 0.00023 0.00034 2.05687 R31 2.52810 -0.00038 0.00135 -0.00090 0.00046 2.52856 R32 2.79126 0.00001 -0.00019 0.00013 -0.00006 2.79120 R33 2.05027 0.00005 0.00020 0.00007 0.00027 2.05054 R34 2.58420 -0.00010 0.00025 -0.00024 0.00000 2.58420 R35 2.04087 0.00010 0.00001 0.00024 0.00025 2.04111 R36 2.78942 -0.00010 0.00014 -0.00029 -0.00014 2.78927 R37 2.64703 -0.00010 -0.00024 -0.00009 -0.00034 2.64669 R38 2.64508 0.00023 -0.00078 0.00057 -0.00021 2.64488 R39 2.61872 -0.00024 0.00051 -0.00054 -0.00003 2.61869 R40 2.04864 0.00012 0.00018 0.00021 0.00039 2.04903 R41 2.64494 0.00015 -0.00056 0.00039 -0.00017 2.64477 R42 2.04803 0.00010 0.00009 0.00018 0.00027 2.04829 R43 2.64391 0.00001 -0.00033 0.00013 -0.00020 2.64371 R44 2.71240 -0.00004 0.00050 -0.00020 0.00031 2.71270 R45 2.61993 -0.00028 0.00061 -0.00059 0.00002 2.61995 R46 2.04816 0.00012 -0.00000 0.00026 0.00026 2.04842 R47 2.04716 0.00000 0.00024 -0.00005 0.00019 2.04735 A1 1.55418 0.00011 -0.00126 0.00095 -0.00031 1.55387 A2 1.86492 -0.00011 -0.00037 0.00023 -0.00014 1.86478 A3 1.79223 0.00066 -0.00280 0.00345 0.00065 1.79289 A4 1.79314 0.00016 -0.00179 0.00190 0.00011 1.79326 A5 1.91130 -0.00032 0.00007 -0.00047 -0.00040 1.91090 A6 2.09794 0.00001 0.00051 -0.00063 -0.00012 2.09782 A7 2.27370 0.00031 -0.00059 0.00112 0.00053 2.27423 A8 1.94909 0.00015 -0.00035 0.00058 0.00024 1.94933 A9 2.00136 -0.00034 0.00285 -0.00312 -0.00027 2.00109 A10 2.15851 0.00016 -0.00171 0.00162 -0.00009 2.15842 A11 2.12331 0.00017 -0.00115 0.00150 0.00036 2.12367 A12 1.92671 -0.00016 0.00166 -0.00176 -0.00010 1.92662 A13 2.21255 0.00006 -0.00140 0.00103 -0.00038 2.21217 A14 2.14392 0.00010 -0.00026 0.00073 0.00047 2.14439 A15 1.92600 -0.00004 0.00204 -0.00258 -0.00055 1.92545 A16 1.88807 0.00001 -0.00126 0.00142 0.00016 1.88823 A17 1.90597 0.00004 -0.00014 -0.00014 -0.00029 1.90568 A18 1.96049 -0.00000 -0.00132 0.00119 -0.00013 1.96036 A19 1.87860 -0.00006 0.00064 -0.00058 0.00006 1.87866 A20 1.90417 0.00005 0.00007 0.00069 0.00076 1.90493 A21 1.97877 -0.00012 0.00061 -0.00153 -0.00092 1.97785 A22 2.00627 -0.00004 0.00256 -0.00233 0.00022 2.00649 A23 2.00707 0.00003 -0.00132 0.00202 0.00069 2.00776 A24 2.11274 0.00012 -0.00289 0.00252 -0.00036 2.11237 A25 2.10752 0.00006 0.00064 0.00008 0.00073 2.10825 A26 2.03201 -0.00008 -0.00018 -0.00108 -0.00124 2.03077 A27 2.17038 -0.00006 -0.00057 0.00028 -0.00029 2.17009 A28 1.94716 0.00014 0.00116 0.00029 0.00143 1.94859 A29 2.07221 -0.00007 0.00042 -0.00048 -0.00005 2.07216 A30 2.09187 -0.00004 -0.00114 0.00072 -0.00041 2.09146 A31 2.09769 -0.00009 -0.00097 0.00032 -0.00069 2.09699 A32 2.08170 0.00009 0.00084 -0.00010 0.00076 2.08247 A33 2.10366 0.00000 0.00013 -0.00023 -0.00008 2.10358 A34 2.10787 0.00021 -0.00110 0.00106 -0.00002 2.10785 A35 2.07482 0.00001 -0.00040 0.00009 -0.00030 2.07452 A36 2.08493 -0.00021 0.00123 -0.00098 0.00021 2.08515 A37 2.03420 0.00023 0.00257 -0.00009 0.00248 2.03668 A38 2.06435 -0.00015 -0.00113 0.00002 -0.00109 2.06326 A39 2.16990 -0.00006 -0.00169 0.00055 -0.00112 2.16878 A40 2.12766 -0.00006 -0.00363 0.00100 -0.00266 2.12500 A41 2.06411 -0.00017 -0.00146 0.00058 -0.00087 2.06324 A42 2.11449 0.00016 -0.00091 0.00012 -0.00078 2.11372 A43 2.09927 0.00001 0.00258 -0.00071 0.00185 2.10112 A44 2.19343 -0.00003 0.00037 -0.00021 0.00015 2.19358 A45 2.02766 0.00004 0.00055 0.00004 0.00060 2.02826 A46 2.13052 -0.00006 -0.00006 -0.00040 -0.00047 2.13005 A47 1.92888 0.00009 -0.00189 0.00124 -0.00065 1.92822 A48 1.94577 -0.00001 0.00004 -0.00010 -0.00008 1.94569 A49 1.99239 -0.00010 0.00116 -0.00095 0.00021 1.99260 A50 2.19612 -0.00005 -0.00021 0.00029 0.00007 2.19620 A51 2.09457 0.00015 -0.00094 0.00066 -0.00028 2.09429 A52 1.93205 -0.00018 0.00111 -0.00095 0.00015 1.93221 A53 2.10045 0.00027 -0.00100 0.00142 0.00042 2.10087 A54 2.25063 -0.00009 -0.00012 -0.00046 -0.00058 2.25005 A55 1.99702 0.00002 -0.00064 0.00035 -0.00029 1.99673 A56 2.07821 0.00001 -0.00030 0.00016 -0.00014 2.07807 A57 2.20791 -0.00003 0.00094 -0.00051 0.00043 2.20834 A58 2.11825 -0.00003 0.00078 -0.00041 0.00038 2.11863 A59 2.08808 -0.00001 -0.00028 0.00009 -0.00019 2.08789 A60 2.07685 0.00004 -0.00050 0.00032 -0.00019 2.07667 A61 2.10757 -0.00003 0.00027 -0.00015 0.00011 2.10769 A62 2.10298 -0.00004 -0.00028 -0.00013 -0.00040 2.10258 A63 2.07257 0.00007 0.00001 0.00028 0.00029 2.07286 A64 2.08826 0.00007 0.00033 0.00008 0.00041 2.08867 A65 2.09857 0.00002 0.00030 0.00006 0.00036 2.09893 A66 2.09633 -0.00009 -0.00063 -0.00014 -0.00077 2.09557 A67 2.09768 -0.00011 -0.00072 -0.00010 -0.00081 2.09687 A68 2.09232 0.00015 0.00040 0.00003 0.00043 2.09275 A69 2.09318 -0.00004 0.00031 0.00007 0.00038 2.09356 A70 2.08773 0.00010 0.00045 0.00021 0.00066 2.08839 A71 2.09637 -0.00012 -0.00056 -0.00026 -0.00082 2.09555 A72 2.09908 0.00002 0.00010 0.00005 0.00016 2.09924 A73 2.10824 -0.00008 0.00017 -0.00036 -0.00019 2.10805 A74 2.08048 -0.00003 -0.00051 0.00002 -0.00049 2.07999 A75 2.09446 0.00011 0.00034 0.00033 0.00068 2.09514 A76 3.14854 -0.00059 -0.00428 -0.00475 -0.00904 3.13950 A77 3.14159 0.00000 0.00001 -0.00001 -0.00000 3.14159 D1 0.00684 -0.00000 -0.00098 0.00120 0.00022 0.00705 D2 3.13340 -0.00002 -0.00084 0.00066 -0.00018 3.13322 D3 -0.00787 -0.00000 0.00131 -0.00155 -0.00025 -0.00811 D4 3.12412 -0.00000 -0.00037 -0.00017 -0.00054 3.12357 D5 -0.86034 -0.00001 -0.00390 0.00170 -0.00219 -0.86253 D6 1.67336 -0.00001 -0.00455 0.00072 -0.00384 1.66952 D7 2.89737 -0.00000 -0.00407 0.00090 -0.00316 2.89421 D8 -0.00708 -0.00003 -0.00089 0.00077 -0.00012 -0.00720 D9 3.13416 0.00002 -0.00039 0.00063 0.00024 3.13440 D10 0.00635 0.00001 0.00096 -0.00092 0.00004 0.00639 D11 -3.13534 0.00006 0.00141 0.00089 0.00231 -3.13304 D12 -0.00052 -0.00003 0.00020 -0.00031 -0.00011 -0.00063 D13 3.11959 0.00001 -0.00017 0.00061 0.00044 3.12002 D14 0.00481 0.00004 0.00045 -0.00030 0.00015 0.00496 D15 -3.13643 -0.00001 -0.00004 -0.00017 -0.00021 -3.13664 D16 -0.00390 0.00001 -0.00077 0.00082 0.00005 -0.00385 D17 3.13778 -0.00003 -0.00121 -0.00090 -0.00211 3.13567 D18 -3.12115 -0.00003 -0.00037 -0.00019 -0.00056 -3.12171 D19 0.02053 -0.00007 -0.00081 -0.00191 -0.00272 0.01781 D20 -0.81553 -0.00005 0.00194 -0.00200 -0.00006 -0.81559 D21 -2.96664 -0.00004 0.00312 -0.00277 0.00035 -2.96630 D22 1.24612 -0.00012 0.00384 -0.00433 -0.00049 1.24563 D23 2.29951 -0.00001 0.00150 -0.00089 0.00060 2.30011 D24 0.14840 0.00001 0.00268 -0.00166 0.00101 0.14941 D25 -1.92202 -0.00008 0.00340 -0.00323 0.00017 -1.92185 D26 -0.00376 0.00001 0.00036 -0.00048 -0.00012 -0.00388 D27 -3.13128 0.00002 0.00022 0.00002 0.00024 -3.13104 D28 -0.00257 -0.00001 0.00069 -0.00077 -0.00008 -0.00264 D29 -3.13433 -0.00003 0.00103 -0.00122 -0.00019 -3.13452 D30 1.17207 -0.00000 0.00156 -0.00207 -0.00051 1.17156 D31 -1.32045 0.00006 0.00008 0.00097 0.00104 -1.31940 D32 -2.62487 -0.00003 0.00097 -0.00051 0.00046 -2.62442 D33 -3.00274 -0.00001 0.00048 -0.00126 -0.00078 -3.00352 D34 0.78793 0.00006 -0.00100 0.00178 0.00077 0.78870 D35 -0.51650 -0.00004 -0.00011 0.00029 0.00019 -0.51631 D36 -0.90630 0.00001 0.00019 -0.00007 0.00012 -0.90618 D37 2.88437 0.00007 -0.00129 0.00297 0.00167 2.88604 D38 1.57994 -0.00002 -0.00040 0.00148 0.00108 1.58103 D39 -0.02597 0.00009 -0.00294 0.00331 0.00036 -0.02561 D40 -2.58824 0.00005 -0.00417 0.00428 0.00013 -2.58811 D41 2.45710 -0.00001 -0.00213 0.00054 -0.00161 2.45549 D42 -0.10517 -0.00005 -0.00336 0.00151 -0.00184 -0.10702 D43 0.07697 -0.00003 -0.00336 0.00277 -0.00059 0.07638 D44 2.67379 -0.00002 -0.00130 0.00216 0.00086 2.67465 D45 -2.39940 0.00005 -0.00345 0.00244 -0.00102 -2.40041 D46 0.19742 0.00005 -0.00140 0.00183 0.00043 0.19786 D47 -2.91690 0.00006 0.00280 0.00163 0.00443 -2.91246 D48 0.24201 0.00008 0.00272 0.00239 0.00511 0.24712 D49 -0.28279 0.00004 0.00336 0.00085 0.00421 -0.27858 D50 2.87612 0.00006 0.00329 0.00160 0.00488 2.88100 D51 2.26184 0.00008 0.00365 0.00193 0.00559 2.26743 D52 -0.86244 0.00010 0.00358 0.00268 0.00626 -0.85618 D53 0.08175 -0.00008 -0.00378 -0.00311 -0.00690 0.07486 D54 3.11404 -0.00007 -0.00169 -0.00317 -0.00486 3.10918 D55 -2.50459 -0.00006 -0.00461 -0.00179 -0.00639 -2.51098 D56 0.52770 -0.00005 -0.00251 -0.00185 -0.00435 0.52335 D57 1.24152 -0.00009 -0.00552 -0.00242 -0.00793 1.23359 D58 -2.00937 -0.00008 -0.00342 -0.00248 -0.00589 -2.01527 D59 -0.21971 -0.00003 -0.00153 -0.00069 -0.00221 -0.22192 D60 -2.56023 -0.00006 0.00086 -0.00161 -0.00076 -2.56098 D61 2.27489 0.00008 -0.00036 0.00029 -0.00008 2.27482 D62 -0.06563 0.00005 0.00203 -0.00063 0.00138 -0.06425 D63 3.13409 -0.00001 0.00216 -0.00222 -0.00009 3.13400 D64 -0.19825 0.00002 0.00042 -0.00119 -0.00078 -0.19903 D65 -0.02504 -0.00003 0.00224 -0.00298 -0.00076 -0.02580 D66 2.92580 0.00000 0.00050 -0.00195 -0.00145 2.92435 D67 -2.84086 0.00009 -0.00591 0.00341 -0.00254 -2.84339 D68 0.47631 0.00001 -0.00455 0.00054 -0.00402 0.47229 D69 0.48786 0.00004 -0.00413 0.00228 -0.00189 0.48597 D70 -2.47816 -0.00005 -0.00277 -0.00058 -0.00337 -2.48153 D71 -0.24798 -0.00012 0.00480 -0.00330 0.00150 -0.24648 D72 2.70625 -0.00004 0.00345 -0.00031 0.00312 2.70937 D73 2.75917 0.00009 0.00087 0.00306 0.00394 2.76311 D74 -0.26992 0.00010 -0.00125 0.00309 0.00184 -0.26807 D75 -0.06336 0.00005 0.00532 -0.00046 0.00486 -0.05850 D76 3.06239 0.00004 0.00548 -0.00103 0.00445 3.06685 D77 1.26782 -0.00004 0.00637 -0.00138 0.00499 1.27281 D78 -1.88962 -0.00005 0.00654 -0.00195 0.00458 -1.88503 D79 -2.68158 0.00003 0.00321 0.00008 0.00329 -2.67829 D80 0.44417 0.00002 0.00338 -0.00049 0.00288 0.44706 D81 0.00767 0.00001 -0.00141 0.00165 0.00024 0.00790 D82 3.13857 0.00003 -0.00179 0.00215 0.00036 3.13893 D83 -3.12326 0.00001 0.00045 0.00011 0.00056 -3.12270 D84 0.00765 0.00003 0.00007 0.00061 0.00068 0.00832 D85 -2.95748 0.00001 0.00061 -0.00001 0.00060 -2.95688 D86 0.18434 0.00002 0.00032 0.00041 0.00072 0.18507 D87 0.19525 -0.00001 0.00101 -0.00053 0.00048 0.19572 D88 -2.94612 -0.00001 0.00071 -0.00011 0.00060 -2.94552 D89 -3.13287 0.00000 -0.00010 0.00036 0.00026 -3.13260 D90 0.02041 0.00001 0.00015 0.00042 0.00057 0.02099 D91 0.00849 0.00000 0.00019 -0.00005 0.00014 0.00864 D92 -3.12141 0.00001 0.00044 0.00001 0.00045 -3.12096 D93 3.13480 -0.00000 0.00003 -0.00033 -0.00030 3.13451 D94 -0.00520 -0.00001 0.00015 -0.00069 -0.00054 -0.00574 D95 -0.00657 -0.00000 -0.00025 0.00008 -0.00018 -0.00674 D96 3.13662 -0.00001 -0.00014 -0.00028 -0.00042 3.13620 D97 -0.00473 0.00000 -0.00005 0.00007 0.00003 -0.00471 D98 -3.14024 0.00000 0.00011 -0.00003 0.00008 -3.14017 D99 3.12537 -0.00001 -0.00030 0.00002 -0.00028 3.12509 D100 -0.01014 -0.00001 -0.00014 -0.00009 -0.00023 -0.01037 D101 -0.00106 -0.00000 -0.00004 -0.00012 -0.00016 -0.00122 D102 -3.13934 -0.00000 0.00017 -0.00030 -0.00013 -3.13947 D103 3.13446 -0.00000 -0.00020 -0.00001 -0.00021 3.13425 D104 -0.00383 -0.00000 0.00001 -0.00019 -0.00017 -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 -3.14012 D107 3.14124 0.00001 -0.00023 0.00032 0.00009 3.14133 D108 -0.00199 0.00000 -0.00009 0.00022 0.00012 -0.00187 D109 0.00091 -0.00000 0.00017 -0.00013 0.00004 0.00095 D110 3.14090 0.00001 0.00006 0.00023 0.00029 3.14118 D111 -3.13904 -0.00000 0.00003 -0.00002 0.00001 -3.13903 D112 0.00095 0.00001 -0.00008 0.00034 0.00026 0.00120 Item Value Threshold Converged? Maximum Force 0.000989 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.024679 0.000006 NO RMS Displacement 0.004921 0.000004 NO Predicted change in Energy=-1.356086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.716700 5.244627 7.303073 2 9 0 -1.104922 8.020179 3.932965 3 9 0 3.907083 9.705100 3.998624 4 8 0 3.121005 5.631061 4.844823 5 1 0 3.285201 5.419021 3.904446 6 7 0 5.252324 7.465676 0.927741 7 7 0 4.353217 6.053478 2.434999 8 7 0 4.969245 7.083237 3.062179 9 7 0 2.062968 7.506037 8.466099 10 7 0 -0.529780 9.412108 15.372253 11 6 0 4.548163 6.331225 1.158267 12 6 0 5.494271 7.912162 2.150190 13 6 0 4.959450 7.166542 4.513218 14 6 0 3.560541 6.919312 5.045684 15 6 0 2.447050 8.023950 4.941877 16 6 0 1.084017 7.553457 4.611133 17 6 0 0.135019 8.434779 4.244519 18 6 0 0.376306 9.853061 4.413073 19 6 0 1.664597 10.259001 4.370104 20 6 0 2.679548 9.391806 4.460849 21 6 0 3.112159 7.540800 6.298728 22 6 0 2.331290 6.873537 7.360162 23 6 0 1.058124 5.469233 8.869692 24 6 0 1.340860 6.722571 9.337949 25 6 0 0.939989 7.284085 10.642800 26 6 0 0.400940 6.474644 11.650681 27 6 0 0.019098 7.017350 12.867221 28 6 0 0.178657 8.389063 13.094567 29 6 0 0.722362 9.207603 12.098802 30 6 0 1.098609 8.653434 10.884928 31 6 0 -0.212779 8.956106 14.353893 32 1 0 4.168465 5.692291 0.374310 33 1 0 6.031209 8.810535 2.415272 34 1 0 0.855630 6.498244 4.683562 35 1 0 -0.454477 10.482778 4.726096 36 1 0 3.752771 8.316745 6.704891 37 1 0 0.499195 4.677076 9.345849 38 1 0 0.285210 5.407701 11.495942 39 1 0 -0.395964 6.383136 13.642050 40 1 0 0.846666 10.269631 12.276697 41 1 0 1.519971 9.281586 10.109260 42 1 0 5.343575 8.141712 4.799514 43 1 0 5.611431 6.390320 4.922017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.198352 0.000000 3 F 5.967661 5.288049 0.000000 4 O 2.857341 4.939416 4.234592 0.000000 5 H 3.747169 5.102942 4.331983 0.977870 0.000000 6 N 7.620929 7.053610 4.031751 4.822019 4.113288 7 N 5.594963 5.991920 3.997287 2.739350 1.924180 8 N 5.651965 6.207385 2.979812 2.950021 2.512972 9 N 2.566418 5.554202 5.309893 4.212911 5.163154 10 N 9.355545 11.538005 12.211922 11.766534 12.728292 11 C 6.852483 6.519884 4.456640 4.014686 3.157323 12 C 6.923727 6.836615 3.024980 4.254041 3.764725 13 C 4.689614 6.151585 2.795811 2.418170 2.495504 14 C 3.361566 4.921036 2.996170 1.375910 1.905022 15 C 3.719313 3.692482 2.418199 2.487881 2.926502 16 C 3.602433 2.338630 3.602005 2.810612 3.146496 17 C 4.693990 1.344028 3.987812 4.139724 4.374254 18 C 5.602359 2.404994 3.558096 5.054213 5.327390 19 C 5.809386 3.587986 2.339562 4.874865 5.125290 20 C 5.119023 4.059832 1.348572 3.805985 4.057021 21 C 2.868523 4.859054 3.256774 2.400213 3.203822 22 C 1.741932 4.986784 4.669134 2.914502 3.868790 23 C 1.714195 5.962999 7.055950 4.525620 5.442064 24 C 2.542890 6.072848 6.632448 4.954643 5.916304 25 C 3.989542 7.053040 7.668770 6.411385 7.374544 26 C 4.705939 8.013703 9.015701 7.377675 8.332914 27 C 6.081458 9.060354 10.049500 8.712204 9.672302 28 C 6.767159 9.258434 9.918129 9.182715 10.145446 29 C 6.300230 8.451617 8.717961 8.435956 9.384506 30 C 4.983140 7.320269 7.510972 7.050368 7.998108 31 C 8.198294 10.500839 11.169864 10.610959 11.573149 32 H 7.363377 6.774341 5.413558 4.591994 3.649205 33 H 7.431103 7.338421 2.796276 4.947834 4.610918 34 H 3.028999 2.592961 4.479334 2.431036 2.770300 35 H 6.228406 2.667683 4.489677 6.028045 6.348381 36 H 3.733807 5.600777 3.045525 3.327444 4.056836 37 H 2.444865 6.561161 8.092437 5.295584 6.158017 38 H 4.433498 8.121338 9.369919 7.233879 8.162774 39 H 6.778065 9.871618 11.070109 9.503993 10.454732 40 H 7.123521 8.859266 8.843718 9.051061 9.978450 41 H 4.920408 6.828457 6.574005 6.603328 7.518987 42 H 5.274005 6.507595 2.269166 3.353393 3.528611 43 H 4.706481 6.981694 3.839951 2.604737 2.718495 6 7 8 9 10 6 N 0.000000 7 N 2.252670 0.000000 8 N 2.186829 1.353975 0.000000 9 N 8.185381 6.612816 6.150410 0.000000 10 N 15.680090 14.230130 13.682135 7.619082 0.000000 11 C 1.354977 1.321057 2.089907 7.807738 15.405023 12 C 1.323733 2.199506 1.339588 7.199270 14.606916 13 C 3.609834 2.434220 1.453461 4.912243 12.373070 14 C 4.485320 2.862461 2.438361 3.779710 11.383443 15 C 4.928947 3.714925 3.283240 3.582721 10.935321 16 C 5.563261 4.203947 4.208962 3.977606 11.039050 17 C 6.174705 5.170895 5.156969 4.733000 11.190335 18 C 6.451566 5.845121 5.530997 4.977988 11.005410 19 C 5.703010 5.353479 4.766219 4.951230 11.250768 20 C 4.776192 4.248491 3.539559 4.469711 11.373606 21 C 5.782167 4.322125 3.759439 2.408216 9.954615 22 C 7.089365 5.386828 5.047319 1.301979 8.878269 23 C 9.200634 7.252879 7.185337 2.306766 7.768590 24 C 9.305017 7.561263 7.258136 1.376729 6.866275 25 C 10.630690 8.973992 8.587261 2.459344 5.390401 26 C 11.810991 10.036269 9.746905 3.737335 4.831669 27 C 13.043728 11.337764 10.983949 4.877099 3.508749 28 C 13.214628 11.683677 11.193914 5.074749 2.595449 29 C 12.179797 10.794476 10.208305 4.229549 3.510721 30 C 10.854017 9.420910 8.868073 2.845565 4.833562 31 C 14.572244 13.089447 12.564387 6.476716 1.159949 32 H 2.150798 2.100245 3.130595 8.555691 16.150815 33 H 2.151292 3.227601 2.128337 7.352629 14.535880 34 H 5.862852 4.181743 4.460148 4.096449 11.165038 35 H 7.489859 6.926886 6.613793 5.402419 10.700124 36 H 6.028967 4.869794 4.033695 2.571874 9.729503 37 H 10.061464 8.031676 8.078085 3.349980 7.732842 38 H 11.857249 9.953211 9.791626 4.091868 5.632519 39 H 13.954522 12.176263 11.883150 5.839325 3.490871 40 H 12.492830 11.266361 10.585655 4.861841 3.494626 41 H 10.076124 8.794445 8.148102 2.479395 5.649567 42 H 3.931409 3.306428 2.068533 4.960878 12.161127 43 H 4.152058 2.807459 2.086033 5.137794 12.492121 11 12 13 14 15 11 C 0.000000 12 C 2.092460 0.000000 13 C 3.481753 2.534933 0.000000 14 C 4.053795 3.620628 1.517099 0.000000 15 C 4.647117 4.134195 2.689061 1.571897 0.000000 16 C 5.041473 5.063127 3.895931 2.593096 1.479397 17 C 5.781499 5.777623 4.995574 3.830497 2.449608 18 C 6.356216 5.922947 5.313439 4.375664 2.813053 19 C 5.835947 5.010198 4.521045 3.899299 2.436106 20 C 4.875030 3.930796 3.186298 2.689127 1.468493 21 C 5.472615 4.798202 2.596267 1.468814 1.586458 22 C 6.608489 6.182799 3.885636 2.621061 2.680476 23 C 8.508200 8.414215 6.089341 4.794565 4.887067 24 C 8.794722 8.386288 6.047258 4.836241 4.716216 25 C 10.192312 9.657142 7.330871 6.190966 5.942992 26 C 11.283208 10.875101 8.497183 7.335312 7.182964 27 C 12.573098 12.067849 9.706632 8.586494 8.349807 28 C 12.876433 12.176312 9.898994 8.853351 8.470258 29 C 11.941759 11.109643 8.925241 7.939648 7.456350 30 C 10.578280 9.806476 7.597080 6.570012 6.126532 31 C 14.271689 13.512610 11.260257 10.248377 9.824951 32 H 1.080277 3.136772 4.464262 4.867945 5.409489 33 H 3.150628 1.079650 2.872761 4.074309 4.455182 34 H 5.107877 5.471210 4.161368 2.761335 2.219712 35 H 7.415605 6.973590 6.352428 5.377805 3.809365 36 H 5.944743 4.893037 2.753629 2.177783 2.213336 37 H 9.282610 9.337777 7.031760 5.735057 5.864356 38 H 11.220213 10.988618 8.584898 7.390439 7.380656 39 H 13.427282 13.003678 10.612717 9.478340 9.298817 40 H 12.362508 11.388769 9.317498 8.418866 7.836064 41 H 9.899235 9.000955 6.900661 5.948451 5.398423 42 H 4.143576 2.663517 1.086497 2.175793 2.902411 43 H 3.911501 3.164294 1.093031 2.121621 3.561242 16 17 18 19 20 16 C 0.000000 17 C 1.346005 0.000000 18 C 2.414179 1.448501 0.000000 19 C 2.777613 2.383939 1.351416 0.000000 20 C 2.438818 2.727146 2.349461 1.338054 0.000000 21 C 2.638465 3.725901 4.048103 3.633681 2.644082 22 C 3.094373 4.119262 4.624377 4.565774 3.856031 23 C 4.741306 5.571248 6.288424 6.599694 6.119925 24 C 4.806155 5.507154 5.914790 6.106605 5.718654 25 C 6.039397 6.550578 6.762165 6.980107 6.759073 26 C 7.154416 7.665774 7.987320 8.302107 8.086753 27 C 8.341729 8.739195 8.924207 9.242129 9.131436 28 C 8.572430 8.850274 8.806287 9.045492 9.044392 29 C 7.676730 7.914038 7.720544 7.856590 7.886877 30 C 6.369510 6.713520 6.621611 6.733581 6.656827 31 C 9.928267 10.128781 9.998573 10.241978 10.316381 32 H 5.561334 6.226431 6.928498 6.564341 5.709911 33 H 5.556686 6.184852 6.087364 4.998673 3.969369 34 H 1.082073 2.112394 3.399665 3.859531 3.427678 35 H 3.310755 2.184885 1.088451 2.160388 3.329067 36 H 3.476878 4.376699 4.360415 3.685656 2.709850 37 H 5.570738 6.346379 7.151098 7.567964 7.130627 38 H 7.255546 7.859319 8.362808 8.730142 8.431991 39 H 9.225912 9.633523 9.889934 10.258519 10.139295 40 H 8.136019 8.269765 7.888686 7.948795 8.075736 41 H 5.779783 6.085258 5.837902 5.823587 5.767262 42 H 4.304111 5.246234 5.268000 4.266402 2.962173 43 H 4.684764 5.884718 6.297312 5.554170 4.221082 21 22 23 24 25 21 C 0.000000 22 C 1.477037 0.000000 23 C 3.888483 2.423159 0.000000 24 C 3.611628 2.217066 1.367501 0.000000 25 C 4.863660 3.588869 2.539992 1.476019 0.000000 26 C 6.093505 4.721644 3.029298 2.508715 1.400569 27 C 7.279157 5.974497 4.410950 3.780174 2.422238 28 C 7.450396 6.309837 5.210416 4.270842 2.794953 29 C 6.490779 5.521886 4.951292 3.765665 2.422235 30 C 5.130844 4.136606 3.768547 2.485973 1.399608 31 C 8.828589 7.727979 6.621929 5.706328 4.230454 32 H 6.295356 7.319336 9.049613 9.455350 10.881119 33 H 5.021386 6.472503 8.806555 8.618725 9.795039 34 H 2.964390 3.079383 4.315500 4.684985 6.011421 35 H 4.883574 5.265494 6.677797 6.215431 6.869029 36 H 1.085100 2.129046 4.478371 3.910460 4.948258 37 H 4.930866 3.481948 1.080111 2.211902 2.944975 38 H 6.289100 4.841466 2.738316 2.738652 2.162731 39 H 8.220187 6.865896 5.071981 4.653714 3.404699 40 H 6.950906 6.157100 5.890350 4.632721 3.404675 41 H 4.481690 3.743592 4.035327 2.678723 2.147336 42 H 2.754625 4.151993 6.486415 6.215551 7.366891 43 H 3.076573 4.115504 6.096321 6.152123 7.439660 26 27 28 29 30 26 C 0.000000 27 C 1.385749 0.000000 28 C 2.408155 1.399550 0.000000 29 C 2.788044 2.425336 1.398989 0.000000 30 C 2.412519 2.787760 2.408051 1.386418 0.000000 31 C 3.720438 2.454127 1.435501 2.454216 3.720897 32 H 11.914818 13.230490 13.601326 12.716004 11.343080 33 H 11.065672 12.190334 12.185128 11.050442 9.802566 34 H 6.981980 8.242665 8.647455 7.895832 6.569689 35 H 8.046537 8.860665 8.649613 7.574154 6.609825 36 H 6.252116 7.321411 7.321713 6.250703 4.962927 37 H 2.924578 4.255283 5.285307 5.306055 4.305750 38 H 1.084299 2.131242 3.384593 3.872182 3.401432 39 H 2.146853 1.083911 2.157236 3.407327 3.871657 40 H 3.872014 3.407480 2.156776 1.083975 2.147694 41 H 3.392216 3.871141 3.392311 2.144745 1.083411 42 H 8.610880 9.731502 9.774736 8.704673 7.437328 43 H 8.510655 9.736201 10.015017 9.129420 7.813037 31 32 33 34 35 31 C 0.000000 32 H 15.009215 0.000000 33 H 13.473651 4.166388 0.000000 34 H 10.034834 5.494915 6.105608 0.000000 35 H 9.751083 7.953515 7.085226 4.194604 0.000000 36 H 8.639538 6.865626 4.882206 3.973178 5.129158 37 H 6.625520 9.745908 9.783740 5.018029 7.480494 38 H 4.583346 11.783521 11.271839 6.922657 8.493195 39 H 2.675903 14.047925 13.162118 9.046227 9.813497 40 H 2.676287 13.177755 11.236377 8.478157 7.664854 41 H 4.596223 10.708259 8.931440 6.134047 5.858307 42 H 11.082530 5.192590 2.569976 4.780804 6.253270 43 H 11.378268 4.821933 3.509619 4.762998 7.319961 36 37 38 39 40 36 H 0.000000 37 H 5.550460 0.000000 38 H 6.590955 2.280899 0.000000 39 H 8.311138 4.708427 2.453823 0.000000 40 H 6.580595 6.323549 4.956125 4.302692 0.000000 41 H 4.184022 4.777686 4.295870 4.955040 2.475350 42 H 2.488324 7.492722 8.826325 10.687625 8.981008 43 H 3.216266 6.974270 8.517667 10.589042 9.583494 41 42 43 41 H 0.000000 42 H 6.641736 0.000000 43 H 7.211585 1.775987 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): 0.3256704 0.0643816 0.0619832 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 2863.8739335576 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 = 2863.8397809617 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.003384 0.000658 -0.000685 Rot= 1.000000 -0.000043 0.000077 -0.000017 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3337 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3337 1235. Error on total polarization charges = 0.00985 SCF Done: E(RwB97XD) = -1754.31455526 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 0.000004124 0.000123841 0.000025645 2 9 0.000521734 0.000226175 0.000045479 3 9 0.000700554 0.000097370 -0.000094609 4 8 -0.000168326 0.000015468 0.000196284 5 1 0.000097219 -0.000000531 -0.000060699 6 7 -0.000026451 -0.000093793 0.000718873 7 7 0.000115441 -0.000142772 -0.000440871 8 7 -0.000045760 0.000411600 0.000590314 9 7 0.000115226 -0.000047086 -0.000329442 10 7 0.000021960 0.000074335 -0.000033615 11 6 -0.000187462 -0.000216446 -0.000370715 12 6 0.000155113 0.000277574 -0.000662879 13 6 0.000449619 -0.000132659 -0.000103260 14 6 -0.000177854 0.000209202 0.000101241 15 6 -0.000334778 -0.000118647 0.000104504 16 6 0.000563685 -0.000057258 0.000135051 17 6 -0.000998492 -0.000079394 -0.000293148 18 6 0.000120394 -0.000098277 0.000240705 19 6 0.000260715 -0.000234111 -0.000384726 20 6 -0.000868351 0.000121223 0.000280218 21 6 0.000157578 -0.000026507 -0.000245524 22 6 0.000067419 0.000337854 0.000063078 23 6 -0.000081590 -0.000239339 0.000115311 24 6 -0.000173113 -0.000172132 0.000071180 25 6 -0.000020027 -0.000279246 -0.000014477 26 6 -0.000100110 -0.000059974 0.000222215 27 6 0.000013577 -0.000329608 -0.000183180 28 6 0.000001851 0.000309124 0.000147526 29 6 0.000132487 -0.000084790 -0.000349825 30 6 -0.000008243 0.000565189 0.000218618 31 6 -0.000010516 -0.000254876 -0.000101312 32 1 -0.000004605 -0.000016376 0.000031076 33 1 -0.000025205 -0.000025493 0.000040205 34 1 -0.000032807 0.000030625 0.000125195 35 1 -0.000074575 -0.000018059 0.000038123 36 1 0.000030631 -0.000080459 -0.000019850 37 1 -0.000024241 0.000067436 0.000100085 38 1 0.000005554 0.000020548 0.000005981 39 1 -0.000000563 -0.000026795 -0.000007401 40 1 0.000006971 0.000045920 -0.000003421 41 1 -0.000020291 -0.000032652 0.000060390 42 1 0.000043795 -0.000083237 0.000003399 43 1 -0.000202286 0.000017034 0.000018257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998492 RMS 0.000243212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693336 RMS 0.000124477 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= -1.10D-05 DEPred=-1.36D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3456D-02 Trust test= 8.09D-01 RLast= 2.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00965 0.01087 0.01093 0.01117 Eigenvalues --- 0.01446 0.01576 0.01612 0.01647 0.01657 Eigenvalues --- 0.01786 0.01791 0.01844 0.01997 0.02085 Eigenvalues --- 0.02102 0.02104 0.02123 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02247 0.02368 0.02382 0.02462 0.02502 Eigenvalues --- 0.02523 0.02546 0.02566 0.02725 0.02925 Eigenvalues --- 0.03557 0.04613 0.05143 0.05628 0.06101 Eigenvalues --- 0.06576 0.09160 0.09215 0.10751 0.12474 Eigenvalues --- 0.12856 0.15704 0.15833 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16126 Eigenvalues --- 0.16369 0.17520 0.17936 0.20470 0.20920 Eigenvalues --- 0.21878 0.22304 0.22926 0.23219 0.23294 Eigenvalues --- 0.23775 0.24073 0.24257 0.24529 0.24664 Eigenvalues --- 0.24884 0.24976 0.24999 0.25542 0.26170 Eigenvalues --- 0.28858 0.29853 0.30525 0.30805 0.32160 Eigenvalues --- 0.32866 0.33304 0.33732 0.34613 0.34946 Eigenvalues --- 0.34991 0.35114 0.35208 0.35322 0.35391 Eigenvalues --- 0.35409 0.35438 0.35441 0.35691 0.35759 Eigenvalues --- 0.35911 0.35928 0.36119 0.37947 0.40361 Eigenvalues --- 0.41177 0.41950 0.42531 0.45725 0.46163 Eigenvalues --- 0.46772 0.46856 0.47963 0.49044 0.49107 Eigenvalues --- 0.49968 0.50464 0.51357 0.52482 0.54015 Eigenvalues --- 0.54643 0.56674 0.57022 0.57890 0.61521 Eigenvalues --- 0.63588 0.64703 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.39667380D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26385 0.03921 -0.10649 -0.35421 -0.01809 RFO-DIIS coefs: 0.05229 0.12344 Iteration 1 RMS(Cart)= 0.00361506 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29177 0.00008 -0.00028 0.00025 -0.00002 3.29175 R2 3.23936 0.00003 0.00069 -0.00042 0.00027 3.23963 R3 2.53985 -0.00056 -0.00113 0.00024 -0.00089 2.53895 R4 2.54843 0.00069 0.00140 -0.00017 0.00122 2.54965 R5 1.84791 0.00007 0.00192 -0.00124 0.00068 1.84858 R6 2.60009 -0.00001 -0.00053 0.00018 -0.00035 2.59974 R7 2.56053 -0.00002 -0.00113 0.00071 -0.00041 2.56012 R8 2.50149 -0.00028 -0.00161 0.00078 -0.00084 2.50066 R9 2.55864 0.00048 0.00024 0.00034 0.00058 2.55922 R10 2.49644 -0.00009 0.00039 -0.00034 0.00005 2.49649 R11 2.53145 0.00028 0.00121 -0.00050 0.00071 2.53217 R12 2.74664 0.00008 -0.00091 0.00069 -0.00022 2.74642 R13 2.46038 -0.00020 -0.00065 0.00025 -0.00039 2.45999 R14 2.60164 0.00035 -0.00099 0.00107 0.00008 2.60172 R15 2.19199 -0.00001 -0.00041 0.00027 -0.00014 2.19184 R16 2.04143 -0.00001 0.00030 -0.00023 0.00007 2.04150 R17 2.04024 -0.00003 0.00040 -0.00033 0.00008 2.04032 R18 2.86690 0.00030 0.00004 0.00053 0.00057 2.86748 R19 2.05318 -0.00006 0.00037 -0.00032 0.00005 2.05323 R20 2.06553 -0.00013 0.00111 -0.00097 0.00013 2.06566 R21 2.97045 -0.00005 0.00089 -0.00022 0.00067 2.97113 R22 2.77566 -0.00015 0.00029 -0.00074 -0.00045 2.77521 R23 2.79566 -0.00021 -0.00006 -0.00061 -0.00067 2.79499 R24 2.77505 -0.00004 0.00036 -0.00063 -0.00028 2.77477 R25 2.99797 -0.00009 0.00095 -0.00026 0.00068 2.99865 R26 2.54358 0.00033 0.00026 0.00024 0.00050 2.54409 R27 2.04482 -0.00002 0.00020 -0.00017 0.00003 2.04485 R28 2.73727 -0.00005 -0.00082 0.00007 -0.00074 2.73653 R29 2.55381 0.00010 -0.00010 0.00053 0.00043 2.55423 R30 2.05687 0.00006 0.00043 -0.00015 0.00028 2.05716 R31 2.52856 -0.00029 -0.00023 0.00024 -0.00001 2.52855 R32 2.79120 0.00003 -0.00017 0.00016 -0.00002 2.79118 R33 2.05054 -0.00005 0.00058 -0.00048 0.00010 2.05064 R34 2.58420 -0.00007 0.00006 -0.00009 -0.00003 2.58417 R35 2.04111 0.00001 0.00040 -0.00026 0.00015 2.04126 R36 2.78927 -0.00006 -0.00017 0.00002 -0.00015 2.78912 R37 2.64669 0.00007 -0.00067 0.00054 -0.00013 2.64656 R38 2.64488 0.00037 -0.00074 0.00099 0.00025 2.64513 R39 2.61869 -0.00028 0.00024 -0.00052 -0.00028 2.61841 R40 2.04903 -0.00002 0.00073 -0.00052 0.00020 2.04923 R41 2.64477 0.00025 -0.00061 0.00074 0.00014 2.64490 R42 2.04829 0.00001 0.00048 -0.00030 0.00018 2.04847 R43 2.64371 0.00014 -0.00047 0.00049 0.00002 2.64373 R44 2.71270 -0.00019 0.00074 -0.00078 -0.00004 2.71266 R45 2.61995 -0.00034 0.00035 -0.00066 -0.00031 2.61964 R46 2.04842 0.00005 0.00042 -0.00020 0.00022 2.04863 R47 2.04735 -0.00007 0.00043 -0.00041 0.00002 2.04737 A1 1.55387 0.00021 -0.00116 0.00128 0.00012 1.55399 A2 1.86478 -0.00008 0.00055 -0.00104 -0.00049 1.86430 A3 1.79289 0.00044 -0.00006 0.00090 0.00085 1.79373 A4 1.79326 0.00021 -0.00038 0.00075 0.00037 1.79362 A5 1.91090 -0.00025 -0.00084 0.00028 -0.00056 1.91034 A6 2.09782 0.00013 -0.00001 -0.00004 -0.00005 2.09778 A7 2.27423 0.00011 0.00085 -0.00021 0.00065 2.27488 A8 1.94933 0.00004 0.00032 -0.00012 0.00019 1.94953 A9 2.00109 -0.00030 0.00064 -0.00116 -0.00052 2.00057 A10 2.15842 0.00018 -0.00084 0.00107 0.00022 2.15865 A11 2.12367 0.00011 0.00020 0.00010 0.00030 2.12397 A12 1.92662 -0.00011 0.00064 -0.00077 -0.00013 1.92648 A13 2.21217 0.00010 -0.00120 0.00111 -0.00009 2.21208 A14 2.14439 0.00001 0.00056 -0.00034 0.00022 2.14462 A15 1.92545 0.00016 0.00027 -0.00003 0.00023 1.92568 A16 1.88823 -0.00010 -0.00055 0.00054 -0.00001 1.88822 A17 1.90568 0.00007 -0.00075 0.00079 0.00004 1.90572 A18 1.96036 -0.00002 -0.00068 0.00060 -0.00009 1.96027 A19 1.87866 -0.00014 0.00053 -0.00114 -0.00061 1.87805 A20 1.90493 0.00004 0.00120 -0.00075 0.00044 1.90538 A21 1.97785 0.00005 -0.00162 0.00100 -0.00060 1.97725 A22 2.00649 -0.00015 0.00181 -0.00166 0.00015 2.00664 A23 2.00776 -0.00010 0.00003 -0.00016 -0.00013 2.00762 A24 2.11237 0.00012 0.00017 0.00009 0.00026 2.11263 A25 2.10825 0.00004 0.00049 0.00005 0.00055 2.10880 A26 2.03077 -0.00001 -0.00133 0.00023 -0.00108 2.02969 A27 2.17009 -0.00004 0.00008 -0.00065 -0.00057 2.16953 A28 1.94859 0.00005 0.00134 -0.00017 0.00117 1.94976 A29 2.07216 -0.00005 0.00020 -0.00017 0.00003 2.07219 A30 2.09146 0.00004 -0.00104 0.00102 -0.00002 2.09144 A31 2.09699 0.00006 -0.00077 0.00064 -0.00013 2.09687 A32 2.08247 -0.00003 0.00102 -0.00070 0.00032 2.08279 A33 2.10358 -0.00003 -0.00026 0.00006 -0.00021 2.10338 A34 2.10785 0.00018 -0.00009 0.00045 0.00035 2.10820 A35 2.07452 0.00004 -0.00038 0.00029 -0.00009 2.07443 A36 2.08515 -0.00022 0.00014 -0.00042 -0.00029 2.08486 A37 2.03668 0.00006 0.00213 -0.00055 0.00160 2.03827 A38 2.06326 -0.00008 -0.00107 0.00018 -0.00086 2.06240 A39 2.16878 0.00003 -0.00135 0.00078 -0.00054 2.16824 A40 2.12500 0.00002 -0.00150 0.00013 -0.00140 2.12360 A41 2.06324 -0.00016 -0.00045 -0.00047 -0.00090 2.06234 A42 2.11372 0.00013 -0.00050 0.00022 -0.00025 2.11346 A43 2.10112 0.00002 0.00099 0.00029 0.00128 2.10239 A44 2.19358 -0.00005 0.00031 -0.00065 -0.00035 2.19323 A45 2.02826 -0.00002 0.00139 -0.00119 0.00020 2.02846 A46 2.13005 -0.00013 0.00024 -0.00066 -0.00042 2.12963 A47 1.92822 0.00010 -0.00109 0.00114 0.00005 1.92827 A48 1.94569 0.00006 -0.00084 0.00107 0.00024 1.94593 A49 1.99260 -0.00015 0.00081 -0.00091 -0.00010 1.99250 A50 2.19620 -0.00013 0.00023 -0.00051 -0.00027 2.19592 A51 2.09429 0.00028 -0.00103 0.00140 0.00037 2.09466 A52 1.93221 -0.00021 0.00087 -0.00110 -0.00024 1.93197 A53 2.10087 0.00023 0.00022 0.00057 0.00079 2.10166 A54 2.25005 -0.00002 -0.00110 0.00054 -0.00056 2.24949 A55 1.99673 0.00010 -0.00083 0.00086 0.00004 1.99676 A56 2.07807 0.00006 -0.00044 0.00044 -0.00000 2.07807 A57 2.20834 -0.00016 0.00127 -0.00129 -0.00002 2.20832 A58 2.11863 -0.00015 0.00107 -0.00109 -0.00002 2.11861 A59 2.08789 0.00004 -0.00044 0.00039 -0.00005 2.08784 A60 2.07667 0.00010 -0.00063 0.00070 0.00007 2.07674 A61 2.10769 -0.00005 0.00040 -0.00041 -0.00001 2.10768 A62 2.10258 0.00002 -0.00084 0.00064 -0.00020 2.10237 A63 2.07286 0.00002 0.00044 -0.00023 0.00021 2.07307 A64 2.08867 -0.00004 0.00083 -0.00066 0.00017 2.08884 A65 2.09893 -0.00000 0.00077 -0.00057 0.00020 2.09913 A66 2.09557 0.00005 -0.00160 0.00123 -0.00037 2.09520 A67 2.09687 0.00009 -0.00175 0.00141 -0.00034 2.09653 A68 2.09275 -0.00011 0.00069 -0.00064 0.00006 2.09281 A69 2.09356 0.00002 0.00106 -0.00077 0.00028 2.09384 A70 2.08839 -0.00003 0.00138 -0.00101 0.00037 2.08876 A71 2.09555 0.00003 -0.00169 0.00123 -0.00046 2.09509 A72 2.09924 0.00000 0.00031 -0.00022 0.00009 2.09933 A73 2.10805 -0.00008 -0.00022 -0.00004 -0.00026 2.10779 A74 2.07999 0.00005 -0.00116 0.00094 -0.00021 2.07978 A75 2.09514 0.00003 0.00138 -0.00091 0.00048 2.09561 A76 3.13950 0.00019 -0.00095 0.00145 0.00050 3.13999 A77 3.14159 -0.00000 0.00002 -0.00027 -0.00025 3.14133 D1 0.00705 -0.00002 -0.00127 -0.00001 -0.00128 0.00577 D2 3.13322 -0.00003 -0.00032 -0.00126 -0.00157 3.13165 D3 -0.00811 0.00002 0.00128 0.00001 0.00129 -0.00682 D4 3.12357 0.00001 -0.00061 0.00086 0.00025 3.12383 D5 -0.86253 0.00001 -0.00266 0.00167 -0.00100 -0.86353 D6 1.66952 0.00009 -0.00207 0.00090 -0.00118 1.66834 D7 2.89421 0.00002 -0.00134 0.00040 -0.00093 2.89328 D8 -0.00720 -0.00002 -0.00002 -0.00093 -0.00095 -0.00816 D9 3.13440 0.00001 0.00017 0.00027 0.00044 3.13484 D10 0.00639 0.00001 -0.00012 0.00022 0.00011 0.00649 D11 -3.13304 0.00000 0.00416 -0.00278 0.00138 -3.13166 D12 -0.00063 -0.00003 -0.00021 -0.00101 -0.00122 -0.00184 D13 3.12002 0.00001 0.00010 0.00050 0.00060 3.12062 D14 0.00496 0.00003 0.00014 0.00122 0.00136 0.00632 D15 -3.13664 -0.00000 -0.00004 0.00004 -0.00000 -3.13664 D16 -0.00385 0.00001 0.00021 0.00051 0.00072 -0.00313 D17 3.13567 0.00002 -0.00387 0.00338 -0.00049 3.13518 D18 -3.12171 -0.00003 -0.00012 -0.00121 -0.00133 -3.12304 D19 0.01781 -0.00003 -0.00420 0.00166 -0.00254 0.01527 D20 -0.81559 -0.00006 -0.00110 -0.00216 -0.00327 -0.81886 D21 -2.96630 -0.00007 -0.00006 -0.00324 -0.00330 -2.96960 D22 1.24563 -0.00010 -0.00075 -0.00310 -0.00385 1.24178 D23 2.30011 -0.00002 -0.00075 -0.00029 -0.00104 2.29907 D24 0.14941 -0.00003 0.00030 -0.00137 -0.00107 0.14834 D25 -1.92185 -0.00005 -0.00040 -0.00122 -0.00162 -1.92347 D26 -0.00388 0.00002 0.00087 0.00002 0.00089 -0.00299 D27 -3.13104 0.00003 -0.00003 0.00120 0.00117 -3.12987 D28 -0.00264 -0.00000 0.00016 -0.00001 0.00014 -0.00250 D29 -3.13452 -0.00003 0.00002 -0.00083 -0.00081 -3.13533 D30 1.17156 0.00010 0.00287 -0.00085 0.00203 1.17359 D31 -1.31940 0.00012 0.00167 0.00062 0.00229 -1.31711 D32 -2.62442 0.00005 0.00122 0.00045 0.00166 -2.62275 D33 -3.00352 0.00007 0.00189 0.00022 0.00212 -3.00140 D34 0.78870 0.00009 0.00069 0.00170 0.00239 0.79109 D35 -0.51631 0.00001 0.00024 0.00152 0.00176 -0.51455 D36 -0.90618 0.00001 0.00331 -0.00110 0.00222 -0.90396 D37 2.88604 0.00003 0.00211 0.00037 0.00248 2.88852 D38 1.58103 -0.00005 0.00166 0.00019 0.00185 1.58288 D39 -0.02561 0.00001 -0.00159 0.00090 -0.00067 -0.02628 D40 -2.58811 0.00000 -0.00219 0.00209 -0.00008 -2.58820 D41 2.45549 0.00006 -0.00153 0.00033 -0.00120 2.45429 D42 -0.10702 0.00005 -0.00213 0.00153 -0.00061 -0.10763 D43 0.07638 -0.00000 -0.00189 0.00127 -0.00062 0.07576 D44 2.67465 -0.00000 -0.00023 -0.00011 -0.00034 2.67431 D45 -2.40041 0.00001 0.00036 -0.00045 -0.00009 -2.40050 D46 0.19786 0.00001 0.00201 -0.00183 0.00019 0.19804 D47 -2.91246 0.00004 0.00364 0.00123 0.00486 -2.90760 D48 0.24712 0.00005 0.00451 0.00096 0.00547 0.25259 D49 -0.27858 0.00002 0.00389 0.00001 0.00389 -0.27469 D50 2.88100 0.00003 0.00476 -0.00027 0.00449 2.88550 D51 2.26743 0.00009 0.00431 0.00143 0.00573 2.27315 D52 -0.85618 0.00011 0.00518 0.00115 0.00633 -0.84985 D53 0.07486 -0.00006 -0.00487 -0.00247 -0.00733 0.06753 D54 3.10918 -0.00005 -0.00403 -0.00203 -0.00607 3.10311 D55 -2.51098 -0.00005 -0.00470 -0.00145 -0.00615 -2.51713 D56 0.52335 -0.00005 -0.00386 -0.00101 -0.00489 0.51846 D57 1.23359 -0.00009 -0.00562 -0.00242 -0.00804 1.22556 D58 -2.01527 -0.00009 -0.00478 -0.00198 -0.00677 -2.02204 D59 -0.22192 0.00001 -0.00222 0.00087 -0.00135 -0.22327 D60 -2.56098 -0.00005 0.00022 -0.00153 -0.00131 -2.56230 D61 2.27482 0.00009 -0.00090 0.00196 0.00105 2.27587 D62 -0.06425 0.00003 0.00154 -0.00045 0.00109 -0.06316 D63 3.13400 -0.00003 0.00124 -0.00210 -0.00085 3.13315 D64 -0.19903 0.00001 -0.00083 -0.00019 -0.00100 -0.20004 D65 -0.02580 -0.00004 0.00036 -0.00183 -0.00145 -0.02726 D66 2.92435 -0.00001 -0.00170 0.00008 -0.00161 2.92274 D67 -2.84339 0.00008 -0.00381 0.00299 -0.00081 -2.84421 D68 0.47229 0.00001 -0.00240 0.00044 -0.00194 0.47034 D69 0.48597 0.00003 -0.00182 0.00109 -0.00071 0.48526 D70 -2.48153 -0.00004 -0.00041 -0.00145 -0.00184 -2.48337 D71 -0.24648 -0.00014 0.00172 -0.00227 -0.00054 -0.24702 D72 2.70937 -0.00007 0.00026 0.00036 0.00065 2.71002 D73 2.76311 0.00009 0.00217 0.00257 0.00474 2.76785 D74 -0.26807 0.00010 0.00132 0.00216 0.00348 -0.26460 D75 -0.05850 0.00002 0.00367 -0.00112 0.00254 -0.05595 D76 3.06685 0.00001 0.00469 -0.00245 0.00224 3.06908 D77 1.27281 -0.00005 0.00406 -0.00167 0.00239 1.27521 D78 -1.88503 -0.00006 0.00508 -0.00300 0.00209 -1.88295 D79 -2.67829 0.00003 0.00150 0.00078 0.00228 -2.67601 D80 0.44706 0.00002 0.00252 -0.00055 0.00197 0.44903 D81 0.00790 -0.00001 -0.00110 -0.00000 -0.00111 0.00680 D82 3.13893 0.00001 -0.00097 0.00090 -0.00007 3.13886 D83 -3.12270 -0.00000 0.00098 -0.00094 0.00004 -3.12267 D84 0.00832 0.00002 0.00112 -0.00004 0.00108 0.00940 D85 -2.95688 0.00002 0.00069 0.00036 0.00105 -2.95583 D86 0.18507 0.00002 0.00082 0.00026 0.00108 0.18615 D87 0.19572 -0.00001 0.00055 -0.00059 -0.00004 0.19569 D88 -2.94552 -0.00001 0.00068 -0.00068 -0.00000 -2.94552 D89 -3.13260 0.00000 0.00041 -0.00024 0.00017 -3.13244 D90 0.02099 0.00000 0.00096 -0.00058 0.00039 0.02137 D91 0.00864 0.00000 0.00028 -0.00015 0.00013 0.00877 D92 -3.12096 0.00000 0.00084 -0.00049 0.00035 -3.12060 D93 3.13451 0.00000 -0.00048 0.00034 -0.00015 3.13436 D94 -0.00574 -0.00000 -0.00077 0.00037 -0.00040 -0.00614 D95 -0.00674 0.00000 -0.00036 0.00025 -0.00011 -0.00686 D96 3.13620 -0.00000 -0.00065 0.00028 -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 3.12509 -0.00000 -0.00054 0.00031 -0.00023 3.12486 D100 -0.01037 -0.00000 -0.00042 0.00022 -0.00019 -0.01056 D101 -0.00122 -0.00000 -0.00025 0.00012 -0.00014 -0.00136 D102 -3.13947 -0.00000 -0.00011 -0.00005 -0.00017 -3.13964 D103 3.13425 -0.00000 -0.00037 0.00020 -0.00017 3.13408 D104 -0.00400 -0.00000 -0.00022 0.00003 -0.00020 -0.00420 D105 0.00309 0.00000 0.00018 -0.00002 0.00016 0.00324 D106 -3.14012 0.00000 0.00027 -0.00015 0.00011 -3.14000 D107 3.14133 0.00001 0.00003 0.00015 0.00019 3.14152 D108 -0.00187 0.00000 0.00012 0.00002 0.00014 -0.00173 D109 0.00095 -0.00000 0.00013 -0.00016 -0.00003 0.00092 D110 3.14118 0.00000 0.00042 -0.00020 0.00022 3.14141 D111 -3.13903 -0.00000 0.00005 -0.00003 0.00001 -3.13901 D112 0.00120 0.00001 0.00034 -0.00007 0.00027 0.00147 Item Value Threshold Converged? Maximum Force 0.000693 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.026294 0.000006 NO RMS Displacement 0.003614 0.000004 NO Predicted change in Energy=-8.702036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718581 5.244246 7.304587 2 9 0 -1.102405 8.021340 3.927974 3 9 0 3.912706 9.705193 4.007602 4 8 0 3.119292 5.631356 4.846327 5 1 0 3.282061 5.419821 3.905215 6 7 0 5.249343 7.467273 0.927719 7 7 0 4.351589 6.053669 2.433654 8 7 0 4.967206 7.083442 3.061878 9 7 0 2.062142 7.506260 8.466676 10 7 0 -0.531799 9.411912 15.372387 11 6 0 4.545119 6.332871 1.156997 12 6 0 5.491980 7.913052 2.149810 13 6 0 4.958970 7.164390 4.512941 14 6 0 3.559915 6.919099 5.046787 15 6 0 2.447171 8.025039 4.943465 16 6 0 1.084548 7.554524 4.612646 17 6 0 0.136899 8.435457 4.240668 18 6 0 0.379240 9.853673 4.404834 19 6 0 1.667697 10.260108 4.364525 20 6 0 2.681512 9.392343 4.462220 21 6 0 3.112937 7.540708 6.299996 22 6 0 2.331720 6.873700 7.361322 23 6 0 1.060579 5.468076 8.871715 24 6 0 1.341120 6.722249 9.339000 25 6 0 0.940070 7.283686 10.643738 26 6 0 0.403378 6.473769 11.652399 27 6 0 0.021164 7.016374 12.868697 28 6 0 0.177878 8.388609 13.095312 29 6 0 0.719432 9.207456 12.098612 30 6 0 1.096129 8.653635 10.884905 31 6 0 -0.214227 8.955499 14.354476 32 1 0 4.165441 5.694521 0.372501 33 1 0 6.028260 8.811878 2.414859 34 1 0 0.854556 6.499970 4.689691 35 1 0 -0.452677 10.484943 4.712182 36 1 0 3.754452 8.315999 6.706122 37 1 0 0.502701 4.675691 9.348902 38 1 0 0.290084 5.406370 11.498251 39 1 0 -0.392116 6.381886 13.644384 40 1 0 0.841589 10.269917 12.276111 41 1 0 1.516039 9.281896 10.108523 42 1 0 5.345375 8.138326 4.800459 43 1 0 5.609345 6.385772 4.919928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.203050 0.000000 3 F 5.965261 5.290844 0.000000 4 O 2.855676 4.937420 4.234278 0.000000 5 H 3.745801 5.098231 4.332737 0.978229 0.000000 6 N 7.620536 7.046504 4.034918 4.823193 4.114334 7 N 5.595881 5.987550 4.000444 2.741878 1.926433 8 N 5.651264 6.202415 2.979923 2.950864 2.513676 9 N 2.566163 5.556930 5.305019 4.211859 5.162204 10 N 9.355376 11.542697 12.206473 11.765246 12.727072 11 C 6.853268 6.513353 4.460768 4.016996 3.159379 12 C 6.923351 6.830776 3.026098 4.255230 3.765818 13 C 4.688322 6.149538 2.793872 2.417799 2.494970 14 C 3.360551 4.919746 2.994443 1.375723 1.904790 15 C 3.720020 3.691981 2.417964 2.488152 2.926118 16 C 3.603600 2.338687 3.604154 2.809513 3.144277 17 C 4.698207 1.343556 3.990397 4.138172 4.370199 18 C 5.607961 2.404186 3.558823 5.052797 5.323066 19 C 5.814243 3.588331 2.339955 4.874895 5.123038 20 C 5.119863 4.059938 1.349218 3.805813 4.056088 21 C 2.868304 4.860720 3.252644 2.399754 3.203395 22 C 1.741919 4.989806 4.665223 2.913570 3.868022 23 C 1.714339 5.969776 7.053183 4.524236 5.440903 24 C 2.542795 6.077635 6.628334 4.953388 5.915200 25 C 3.989402 7.058138 7.664108 6.410084 7.373371 26 C 4.705843 8.020542 9.011127 7.376209 8.331655 27 C 6.081200 9.066912 10.044544 8.710631 9.670907 28 C 6.767074 9.263590 9.913063 9.181510 10.144335 29 C 6.299842 8.454897 8.712588 8.434658 9.383230 30 C 4.982977 7.323404 7.505743 7.049240 7.996995 31 C 8.198176 10.505877 11.164740 10.609768 11.572039 32 H 7.365032 6.767989 5.418794 4.594947 3.651834 33 H 7.430395 7.332179 2.794711 4.948722 4.611813 34 H 3.026726 2.593159 4.482296 2.430649 2.770362 35 H 6.236973 2.665795 4.490101 6.027790 6.344677 36 H 3.733443 5.603033 3.039230 3.327097 4.056609 37 H 2.445576 6.569337 8.090334 5.294622 6.157296 38 H 4.433250 8.129341 9.365527 7.232091 8.161268 39 H 6.778075 9.879319 11.065416 9.502584 10.453543 40 H 7.123380 8.861523 8.838491 9.050186 9.977536 41 H 4.919929 6.829673 6.568442 6.602089 7.517679 42 H 5.272569 6.507594 2.266327 3.352976 3.528313 43 H 4.704011 6.979014 3.837900 2.602868 2.716422 6 7 8 9 10 6 N 0.000000 7 N 2.252127 0.000000 8 N 2.186678 1.354282 0.000000 9 N 8.185086 6.614298 6.150611 0.000000 10 N 15.679658 14.231517 13.682451 7.618982 0.000000 11 C 1.354757 1.321083 2.090475 7.808548 15.405613 12 C 1.323291 2.199628 1.339965 7.199448 14.607157 13 C 3.609691 2.434347 1.453343 4.913299 12.374469 14 C 4.485687 2.864294 2.438717 3.779381 11.383069 15 C 4.928437 3.716485 3.282918 3.581953 10.934353 16 C 5.561638 4.204060 4.207354 3.976376 11.037867 17 C 6.168477 5.167381 5.152607 4.735938 11.194453 18 C 6.442293 5.839960 5.525138 4.984081 11.014189 19 C 5.695591 5.350295 4.761812 4.956501 11.257453 20 C 4.774134 4.248644 3.537850 4.469518 11.373543 21 C 5.781953 4.323672 3.759364 2.408289 9.954586 22 C 7.089154 5.388343 5.047277 1.301772 8.878030 23 C 9.200522 7.254122 7.185078 2.306812 7.768414 24 C 9.304779 7.562653 7.258183 1.376770 6.866140 25 C 10.630360 8.975348 8.587347 2.459306 5.390350 26 C 11.810554 10.037435 9.746655 3.737161 4.831723 27 C 13.043164 11.338850 10.983694 4.876820 3.508965 28 C 13.214346 11.685151 11.194236 5.074768 2.595354 29 C 12.179376 10.795849 10.208702 4.229409 3.510695 30 C 10.853672 9.422393 8.868512 2.845608 4.833490 31 C 14.572001 13.090962 12.564816 6.476754 1.159874 32 H 2.150758 2.100474 3.131242 8.556981 16.151769 33 H 2.150874 3.227893 2.128840 7.352497 14.535885 34 H 5.865344 4.185466 4.461401 4.091027 11.158915 35 H 7.479407 6.921621 6.608240 5.412309 10.714366 36 H 6.028680 4.871211 4.033669 2.572768 9.730217 37 H 10.061802 8.033269 8.078102 3.349970 7.732034 38 H 11.856548 9.953981 9.790834 4.091477 5.632831 39 H 13.954129 12.177477 11.882927 5.839201 3.490925 40 H 12.492762 11.268132 10.586616 4.862031 3.494180 41 H 10.075594 8.795761 8.148556 2.479269 5.649673 42 H 3.931622 3.306837 2.068443 4.961881 12.162600 43 H 4.151744 2.806029 2.086010 5.139801 12.495002 11 12 13 14 15 11 C 0.000000 12 C 2.092653 0.000000 13 C 3.482105 2.535543 0.000000 14 C 4.055213 3.621228 1.517404 0.000000 15 C 4.647812 4.133753 2.689834 1.572253 0.000000 16 C 5.040783 5.061577 3.895291 2.592236 1.479042 17 C 5.776011 5.772477 4.994208 3.829649 2.449433 18 C 6.348153 5.915341 5.312049 4.374989 2.812537 19 C 5.830178 5.003876 4.520838 3.899784 2.436859 20 C 4.874208 3.928648 3.186403 2.688912 1.468344 21 C 5.473614 4.798179 2.596733 1.468577 1.586819 22 C 6.609484 6.182827 3.885900 2.620610 2.680474 23 C 8.509216 8.414227 6.088829 4.793978 4.887928 24 C 8.795589 8.386423 6.047741 4.835793 4.716072 25 C 10.193070 9.657266 7.331607 6.190506 5.942564 26 C 11.283941 10.874953 8.497190 7.334586 7.182849 27 C 12.573674 12.067659 9.706828 8.585715 8.349384 28 C 12.877198 12.176611 9.900235 8.853044 8.469621 29 C 11.942280 11.109967 8.926938 7.939343 7.455154 30 C 10.578926 9.806827 7.598771 6.569816 6.125452 31 C 14.272456 13.513007 11.261698 10.248129 9.824251 32 H 1.080315 3.136944 4.464689 4.869826 5.410867 33 H 3.150778 1.079692 2.873942 4.074602 4.453893 34 H 5.111565 5.472979 4.161599 2.760825 2.219608 35 H 7.406551 6.965581 6.352298 5.378485 3.809689 36 H 5.945649 4.892990 2.754472 2.177744 2.213730 37 H 9.284109 9.338111 7.031250 5.734773 5.865745 38 H 11.220751 10.988017 8.583920 7.389285 7.380763 39 H 13.428087 13.003549 10.612714 9.477649 9.298790 40 H 12.363299 11.389597 9.320083 8.419050 7.834862 41 H 9.899591 9.001275 6.902764 5.948228 5.396714 42 H 4.144260 2.664241 1.086521 2.176019 2.903941 43 H 3.910885 3.165424 1.093102 2.121483 3.561895 16 17 18 19 20 16 C 0.000000 17 C 1.346272 0.000000 18 C 2.413862 1.448108 0.000000 19 C 2.778814 2.384960 1.351642 0.000000 20 C 2.439365 2.727595 2.348739 1.338051 0.000000 21 C 2.638503 3.728030 4.051486 3.637293 2.644258 22 C 3.094217 4.122476 4.629604 4.570501 3.856256 23 C 4.742732 5.577197 6.296881 6.606582 6.121351 24 C 4.805927 5.511644 5.922586 6.112978 5.719181 25 C 6.038899 6.555224 6.770766 6.986919 6.759454 26 C 7.154729 7.671570 7.996970 8.309511 8.087437 27 C 8.341629 8.744717 8.933950 9.249531 9.131897 28 C 8.571661 8.854863 8.815405 9.052553 9.044664 29 C 7.674971 7.917235 7.728360 7.862785 7.886598 30 C 6.367843 6.716667 6.629128 6.739644 6.656577 31 C 9.927376 10.133254 10.007711 10.249037 10.316630 32 H 5.561505 6.221302 6.920519 6.558930 5.709794 33 H 5.554412 6.179273 6.079208 4.991300 3.966024 34 H 1.082089 2.112525 3.399175 3.860772 3.428605 35 H 3.310638 2.184105 1.088600 2.160417 3.328573 36 H 3.477193 4.379432 4.364908 3.690147 2.710131 37 H 5.573001 6.353243 7.160345 7.575416 7.132579 38 H 7.256535 7.865834 8.372754 8.737656 8.432831 39 H 9.226479 9.639859 9.900383 10.266412 10.140127 40 H 8.133946 8.272253 7.895823 7.954605 8.075416 41 H 5.777081 6.086888 5.843912 5.828672 5.766391 42 H 4.304735 5.246892 5.268912 4.268174 2.963634 43 H 4.683395 5.883049 6.296480 5.554776 4.221513 21 22 23 24 25 21 C 0.000000 22 C 1.477029 0.000000 23 C 3.888665 2.423399 0.000000 24 C 3.611752 2.217078 1.367483 0.000000 25 C 4.863692 3.588736 2.539888 1.475938 0.000000 26 C 6.093298 4.721418 3.029115 2.508569 1.400500 27 C 7.278862 5.974128 4.410610 3.779889 2.422043 28 C 7.450492 6.309724 5.210321 4.270804 2.794997 29 C 6.490830 5.521576 4.950981 3.765397 2.422031 30 C 5.131035 4.136483 3.768552 2.485980 1.399741 31 C 8.828720 7.727867 6.621776 5.706269 4.230477 32 H 6.296933 7.320972 9.051414 9.456803 10.882407 33 H 5.020883 6.472128 8.806239 8.618559 9.794871 34 H 2.962516 3.075598 4.312375 4.679982 6.006014 35 H 4.889097 5.273697 6.690337 6.227601 6.882670 36 H 1.085153 2.129244 4.478550 3.911043 4.948862 37 H 4.931276 3.482388 1.080189 2.211661 2.944407 38 H 6.288542 4.841024 2.737912 2.738354 2.162635 39 H 8.219994 6.865714 5.071858 4.653632 3.404680 40 H 6.951371 6.157104 5.890293 4.632721 3.404690 41 H 4.481819 3.743241 4.035141 2.678537 2.147333 42 H 2.754911 4.152037 6.485741 6.215921 7.367565 43 H 3.077420 4.115982 6.095084 6.152979 7.441127 26 27 28 29 30 26 C 0.000000 27 C 1.385601 0.000000 28 C 2.408207 1.399622 0.000000 29 C 2.787838 2.425170 1.399000 0.000000 30 C 2.412626 2.787760 2.408178 1.386255 0.000000 31 C 3.720435 2.454211 1.435480 2.454408 3.721031 32 H 11.916226 13.231676 13.602526 12.716815 11.344059 33 H 11.065179 12.189823 12.185163 11.050575 9.802685 34 H 6.977360 8.237558 8.641720 7.889287 6.563331 35 H 8.061573 8.876049 8.664242 7.587171 6.622311 36 H 6.252132 7.321461 7.322493 6.251799 4.964162 37 H 2.923876 4.254367 5.284587 5.305165 4.305288 38 H 1.084407 2.131327 3.384811 3.872083 3.401563 39 H 2.146919 1.084004 2.157153 3.407168 3.871749 40 H 3.871922 3.407316 2.156600 1.084090 2.147699 41 H 3.392218 3.871150 3.392572 2.144896 1.083423 42 H 8.610642 9.731519 9.776004 8.706631 7.439228 43 H 8.510934 9.736958 10.017439 9.132724 7.816218 31 32 33 34 35 31 C 0.000000 32 H 15.010366 0.000000 33 H 13.473816 4.166442 0.000000 34 H 10.028958 5.499894 6.106307 0.000000 35 H 9.765751 7.944053 7.076679 4.193968 0.000000 36 H 8.640410 6.867010 4.881704 3.971568 5.136151 37 H 6.624690 9.748305 9.783700 5.015979 7.493952 38 H 4.583521 11.784895 11.270854 6.918894 8.508486 39 H 2.675698 14.049438 13.161623 9.041829 9.829699 40 H 2.676199 13.178702 11.237069 8.471507 7.676873 41 H 4.596571 10.708816 8.931603 6.127024 5.868872 42 H 11.084050 5.193385 2.571205 4.781625 6.255542 43 H 11.381044 4.820973 3.512385 4.761729 7.320824 36 37 38 39 40 36 H 0.000000 37 H 5.550676 0.000000 38 H 6.590318 2.280088 0.000000 39 H 8.311095 4.707757 2.454163 0.000000 40 H 6.582351 6.322876 4.956139 4.302439 0.000000 41 H 4.185664 4.777134 4.295814 4.955142 2.475783 42 H 2.488806 7.491973 8.824963 10.687324 8.984049 43 H 3.218213 6.972660 8.516343 10.589319 9.588092 41 42 43 41 H 0.000000 42 H 6.644329 0.000000 43 H 7.215553 1.776344 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): 0.3256805 0.0643764 0.0619733 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 2863.8154606917 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 = 2863.7813118291 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000118 0.001864 -0.001316 Rot= 1.000000 -0.000045 0.000050 0.000064 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 2.22D-15 for 3452 1174. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3399 2651. Error on total polarization charges = 0.00985 SCF Done: E(RwB97XD) = -1754.31456473 A.U. after 11 cycles NFock= 11 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 0.000024231 -0.000030319 0.000131592 2 9 0.000239636 0.000077025 0.000006641 3 9 0.000338334 0.000043759 0.000000089 4 8 -0.000154256 -0.000089426 -0.000328248 5 1 0.000046329 -0.000010933 0.000258570 6 7 -0.000004205 0.000099398 0.000169520 7 7 -0.000076907 -0.000039055 -0.000185185 8 7 0.000038343 0.000235452 0.000122645 9 7 0.000129021 0.000080909 -0.000120179 10 7 -0.000026695 0.000125103 0.000136169 11 6 -0.000047279 -0.000351278 -0.000075929 12 6 0.000019516 0.000268903 -0.000155731 13 6 0.000362441 -0.000061276 -0.000010395 14 6 0.000114062 0.000223177 0.000125816 15 6 -0.000334602 -0.000126716 0.000194477 16 6 0.000408165 0.000098568 0.000102010 17 6 -0.000540007 -0.000053066 -0.000234772 18 6 -0.000082846 -0.000018932 0.000235448 19 6 0.000284258 -0.000103823 -0.000361336 20 6 -0.000480623 0.000003671 0.000149608 21 6 0.000108956 0.000039421 -0.000259917 22 6 0.000014571 0.000225297 -0.000055058 23 6 -0.000161159 -0.000164461 0.000033331 24 6 -0.000051346 -0.000184444 0.000059406 25 6 -0.000014353 -0.000138091 -0.000030906 26 6 -0.000073817 -0.000194569 0.000123779 27 6 -0.000068230 -0.000267817 0.000056872 28 6 0.000017447 0.000160567 0.000047834 29 6 0.000103746 0.000169731 -0.000176869 30 6 0.000008440 0.000352933 0.000122010 31 6 0.000049407 -0.000276885 -0.000293741 32 1 -0.000009078 0.000004914 0.000066231 33 1 -0.000007216 -0.000081080 0.000060791 34 1 -0.000008101 0.000038828 0.000083630 35 1 -0.000012862 -0.000041935 0.000033779 36 1 -0.000003026 -0.000079577 -0.000060177 37 1 0.000013170 0.000072431 0.000010357 38 1 -0.000005947 0.000093743 0.000037833 39 1 0.000024393 -0.000017443 -0.000069607 40 1 0.000011432 -0.000018101 -0.000042025 41 1 -0.000040529 -0.000009440 0.000087623 42 1 0.000054044 -0.000134664 0.000004822 43 1 -0.000206858 0.000079502 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540007 RMS 0.000158635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319513 RMS 0.000085820 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= -9.48D-06 DEPred=-8.70D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6769D-02 Trust test= 1.09D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00867 0.01032 0.01090 0.01115 Eigenvalues --- 0.01447 0.01558 0.01587 0.01612 0.01667 Eigenvalues --- 0.01787 0.01817 0.01834 0.01999 0.02071 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 0.02362 0.02386 0.02442 0.02470 Eigenvalues --- 0.02504 0.02556 0.02679 0.02700 0.02877 Eigenvalues --- 0.03864 0.04639 0.05196 0.05615 0.05901 Eigenvalues --- 0.06604 0.09175 0.09183 0.10823 0.12394 Eigenvalues --- 0.12917 0.15736 0.15861 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16319 Eigenvalues --- 0.16639 0.17573 0.17959 0.20513 0.20972 Eigenvalues --- 0.22020 0.22863 0.23003 0.23208 0.23358 Eigenvalues --- 0.23805 0.24236 0.24426 0.24622 0.24814 Eigenvalues --- 0.24891 0.24999 0.25051 0.25503 0.26303 Eigenvalues --- 0.28800 0.30041 0.30600 0.30806 0.31216 Eigenvalues --- 0.32926 0.33434 0.34047 0.34619 0.34966 Eigenvalues --- 0.35055 0.35125 0.35194 0.35316 0.35390 Eigenvalues --- 0.35416 0.35436 0.35530 0.35693 0.35805 Eigenvalues --- 0.35916 0.35960 0.36679 0.38230 0.40099 Eigenvalues --- 0.41370 0.42020 0.42546 0.45820 0.46542 Eigenvalues --- 0.46750 0.47879 0.47970 0.48816 0.49218 Eigenvalues --- 0.50315 0.50830 0.52210 0.52755 0.54044 Eigenvalues --- 0.54797 0.56633 0.57717 0.58529 0.61722 Eigenvalues --- 0.63156 0.65848 1.29513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.84088977D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06736 -0.54931 -0.22196 -0.45973 -0.03220 RFO-DIIS coefs: 0.10988 0.09460 -0.00863 Iteration 1 RMS(Cart)= 0.00666971 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29175 0.00013 -0.00018 0.00034 0.00016 3.29191 R2 3.23963 -0.00005 0.00071 -0.00052 0.00019 3.23982 R3 2.53895 -0.00025 -0.00179 0.00067 -0.00111 2.53784 R4 2.54965 0.00032 0.00243 -0.00078 0.00165 2.55130 R5 1.84858 -0.00024 0.00178 -0.00123 0.00055 1.84913 R6 2.59974 0.00014 -0.00077 0.00042 -0.00036 2.59938 R7 2.56012 0.00019 -0.00101 0.00074 -0.00027 2.55985 R8 2.50066 -0.00000 -0.00173 0.00078 -0.00095 2.49971 R9 2.55922 0.00021 0.00129 -0.00063 0.00065 2.55987 R10 2.49649 -0.00012 0.00019 -0.00021 -0.00002 2.49646 R11 2.53217 0.00004 0.00144 -0.00061 0.00083 2.53299 R12 2.74642 -0.00001 -0.00100 0.00056 -0.00043 2.74599 R13 2.45999 -0.00000 -0.00088 0.00048 -0.00041 2.45958 R14 2.60172 0.00029 -0.00018 0.00040 0.00022 2.60194 R15 2.19184 0.00018 -0.00040 0.00032 -0.00009 2.19176 R16 2.04150 -0.00005 0.00033 -0.00032 0.00001 2.04151 R17 2.04032 -0.00006 0.00035 -0.00034 0.00001 2.04033 R18 2.86748 0.00011 0.00057 0.00014 0.00071 2.86819 R19 2.05323 -0.00010 0.00017 -0.00031 -0.00014 2.05308 R20 2.06566 -0.00018 0.00069 -0.00074 -0.00005 2.06561 R21 2.97113 0.00002 0.00110 0.00081 0.00192 2.97304 R22 2.77521 -0.00012 -0.00048 -0.00046 -0.00094 2.77427 R23 2.79499 -0.00022 -0.00099 -0.00052 -0.00151 2.79347 R24 2.77477 -0.00007 -0.00010 -0.00058 -0.00069 2.77408 R25 2.99865 -0.00010 0.00156 -0.00047 0.00109 2.99974 R26 2.54409 0.00019 0.00085 -0.00010 0.00075 2.54484 R27 2.04485 -0.00003 0.00018 -0.00019 -0.00001 2.04484 R28 2.73653 -0.00001 -0.00148 0.00011 -0.00136 2.73517 R29 2.55423 0.00018 0.00051 0.00061 0.00112 2.55535 R30 2.05716 -0.00001 0.00062 -0.00028 0.00034 2.05750 R31 2.52855 -0.00015 -0.00015 0.00046 0.00031 2.52886 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 2.58417 -0.00003 -0.00009 0.00009 -0.00001 2.58416 R35 2.04126 -0.00006 0.00044 -0.00037 0.00007 2.04133 R36 2.78912 -0.00000 -0.00035 0.00022 -0.00013 2.78899 R37 2.64656 0.00013 -0.00049 0.00046 -0.00003 2.64653 R38 2.64513 0.00030 0.00012 0.00036 0.00048 2.64560 R39 2.61841 -0.00016 -0.00038 0.00001 -0.00037 2.61804 R40 2.04923 -0.00010 0.00064 -0.00055 0.00009 2.04932 R41 2.64490 0.00020 -0.00000 0.00029 0.00028 2.64518 R42 2.04847 -0.00005 0.00048 -0.00036 0.00012 2.04859 R43 2.64373 0.00014 -0.00016 0.00029 0.00013 2.64386 R44 2.71266 -0.00020 0.00025 -0.00048 -0.00023 2.71243 R45 2.61964 -0.00022 -0.00037 -0.00009 -0.00046 2.61918 R46 2.04863 -0.00002 0.00052 -0.00033 0.00019 2.04882 R47 2.04737 -0.00008 0.00021 -0.00028 -0.00006 2.04731 A1 1.55399 0.00016 -0.00005 0.00023 0.00018 1.55417 A2 1.86430 0.00005 -0.00019 0.00015 -0.00004 1.86426 A3 1.79373 0.00014 0.00220 -0.00129 0.00092 1.79465 A4 1.79362 0.00007 0.00094 -0.00069 0.00026 1.79388 A5 1.91034 0.00000 -0.00115 0.00071 -0.00043 1.90990 A6 2.09778 -0.00009 -0.00016 -0.00037 -0.00053 2.09725 A7 2.27488 0.00009 0.00135 -0.00035 0.00100 2.27587 A8 1.94953 -0.00003 0.00057 -0.00044 0.00013 1.94965 A9 2.00057 -0.00012 -0.00147 0.00099 -0.00048 2.00009 A10 2.15865 0.00011 0.00047 -0.00014 0.00033 2.15898 A11 2.12397 0.00001 0.00100 -0.00085 0.00015 2.12412 A12 1.92648 -0.00010 -0.00053 0.00028 -0.00025 1.92623 A13 2.21208 0.00013 -0.00026 0.00041 0.00015 2.21223 A14 2.14462 -0.00003 0.00079 -0.00068 0.00010 2.14472 A15 1.92568 -0.00017 -0.00070 0.00005 -0.00065 1.92503 A16 1.88822 0.00002 0.00009 0.00036 0.00045 1.88866 A17 1.90572 0.00014 -0.00012 0.00039 0.00027 1.90599 A18 1.96027 0.00010 -0.00011 0.00062 0.00051 1.96078 A19 1.87805 -0.00006 -0.00046 -0.00068 -0.00114 1.87691 A20 1.90538 -0.00003 0.00132 -0.00075 0.00057 1.90595 A21 1.97725 -0.00001 -0.00182 0.00071 -0.00110 1.97615 A22 2.00664 -0.00012 0.00002 -0.00037 -0.00035 2.00629 A23 2.00762 -0.00003 0.00084 -0.00048 0.00037 2.00799 A24 2.11263 0.00013 0.00090 -0.00024 0.00066 2.11329 A25 2.10880 0.00004 0.00084 0.00013 0.00097 2.10977 A26 2.02969 0.00004 -0.00224 0.00039 -0.00183 2.02786 A27 2.16953 -0.00005 -0.00070 -0.00013 -0.00082 2.16870 A28 1.94976 -0.00001 0.00221 -0.00047 0.00173 1.95149 A29 2.07219 0.00001 -0.00012 0.00027 0.00015 2.07234 A30 2.09144 0.00004 -0.00014 0.00041 0.00027 2.09172 A31 2.09687 0.00012 -0.00058 0.00062 0.00004 2.09690 A32 2.08279 -0.00007 0.00093 -0.00057 0.00035 2.08314 A33 2.10338 -0.00005 -0.00036 -0.00004 -0.00040 2.10298 A34 2.10820 0.00008 0.00065 -0.00032 0.00032 2.10851 A35 2.07443 0.00008 -0.00028 0.00028 -0.00000 2.07443 A36 2.08486 -0.00016 -0.00047 -0.00000 -0.00047 2.08439 A37 2.03827 -0.00001 0.00320 -0.00055 0.00266 2.04093 A38 2.06240 -0.00002 -0.00158 0.00021 -0.00138 2.06102 A39 2.16824 0.00004 -0.00121 0.00029 -0.00092 2.16732 A40 2.12360 -0.00001 -0.00267 -0.00019 -0.00287 2.12072 A41 2.06234 -0.00012 -0.00122 -0.00026 -0.00146 2.06088 A42 2.11346 0.00006 -0.00069 -0.00028 -0.00095 2.11251 A43 2.10239 0.00006 0.00208 0.00059 0.00267 2.10506 A44 2.19323 -0.00002 -0.00024 -0.00018 -0.00043 2.19280 A45 2.02846 -0.00005 0.00088 -0.00081 0.00007 2.02852 A46 2.12963 -0.00012 -0.00066 -0.00021 -0.00087 2.12876 A47 1.92827 0.00006 -0.00019 0.00002 -0.00016 1.92811 A48 1.94593 0.00005 -0.00009 0.00060 0.00052 1.94645 A49 1.99250 -0.00011 -0.00008 -0.00006 -0.00013 1.99236 A50 2.19592 -0.00007 -0.00006 -0.00039 -0.00045 2.19547 A51 2.09466 0.00018 0.00013 0.00044 0.00057 2.09523 A52 1.93197 -0.00011 -0.00021 -0.00009 -0.00030 1.93167 A53 2.10166 0.00011 0.00145 -0.00048 0.00097 2.10264 A54 2.24949 0.00000 -0.00126 0.00057 -0.00068 2.24881 A55 1.99676 0.00009 -0.00022 0.00035 0.00013 1.99689 A56 2.07807 0.00005 -0.00014 0.00019 0.00005 2.07811 A57 2.20832 -0.00014 0.00037 -0.00054 -0.00017 2.20814 A58 2.11861 -0.00013 0.00032 -0.00048 -0.00015 2.11845 A59 2.08784 0.00004 -0.00023 0.00021 -0.00002 2.08782 A60 2.07674 0.00008 -0.00009 0.00027 0.00018 2.07692 A61 2.10768 -0.00005 0.00011 -0.00018 -0.00007 2.10761 A62 2.10237 0.00005 -0.00066 0.00053 -0.00012 2.10225 A63 2.07307 -0.00001 0.00054 -0.00035 0.00019 2.07326 A64 2.08884 -0.00008 0.00060 -0.00053 0.00006 2.08890 A65 2.09913 -0.00002 0.00060 -0.00044 0.00016 2.09929 A66 2.09520 0.00010 -0.00119 0.00097 -0.00023 2.09497 A67 2.09653 0.00016 -0.00122 0.00109 -0.00013 2.09640 A68 2.09281 -0.00011 0.00040 -0.00046 -0.00006 2.09275 A69 2.09384 -0.00004 0.00082 -0.00063 0.00019 2.09404 A70 2.08876 -0.00010 0.00112 -0.00088 0.00024 2.08900 A71 2.09509 0.00009 -0.00137 0.00104 -0.00034 2.09475 A72 2.09933 0.00001 0.00026 -0.00016 0.00010 2.09943 A73 2.10779 -0.00002 -0.00051 0.00024 -0.00028 2.10751 A74 2.07978 0.00006 -0.00075 0.00061 -0.00014 2.07964 A75 2.09561 -0.00004 0.00126 -0.00085 0.00042 2.09603 A76 3.13999 0.00014 -0.00150 0.00138 -0.00012 3.13988 A77 3.14133 0.00001 -0.00022 0.00059 0.00037 3.14170 D1 0.00577 0.00004 -0.00085 0.00065 -0.00020 0.00557 D2 3.13165 0.00002 -0.00125 0.00018 -0.00107 3.13057 D3 -0.00682 -0.00004 0.00072 -0.00054 0.00019 -0.00663 D4 3.12383 -0.00001 -0.00034 -0.00008 -0.00042 3.12341 D5 -0.86353 0.00006 -0.00191 0.00209 0.00017 -0.86336 D6 1.66834 0.00010 -0.00287 0.00214 -0.00072 1.66762 D7 2.89328 0.00003 -0.00204 0.00153 -0.00051 2.89277 D8 -0.00816 0.00004 -0.00053 0.00118 0.00065 -0.00750 D9 3.13484 -0.00001 0.00069 -0.00075 -0.00006 3.13478 D10 0.00649 -0.00001 -0.00022 -0.00028 -0.00050 0.00600 D11 -3.13166 -0.00004 0.00379 -0.00313 0.00065 -3.13101 D12 -0.00184 0.00004 -0.00111 0.00129 0.00018 -0.00167 D13 3.12062 0.00004 0.00108 0.00075 0.00183 3.12245 D14 0.00632 -0.00006 0.00102 -0.00154 -0.00052 0.00579 D15 -3.13664 0.00000 -0.00018 0.00034 0.00017 -3.13647 D16 -0.00313 -0.00002 0.00088 -0.00065 0.00022 -0.00291 D17 3.13518 0.00001 -0.00295 0.00207 -0.00088 3.13430 D18 -3.12304 -0.00002 -0.00158 -0.00005 -0.00163 -3.12467 D19 0.01527 0.00001 -0.00541 0.00268 -0.00273 0.01255 D20 -0.81886 -0.00000 -0.00442 0.00093 -0.00349 -0.82235 D21 -2.96960 -0.00003 -0.00389 -0.00011 -0.00400 -2.97360 D22 1.24178 -0.00009 -0.00546 0.00036 -0.00510 1.23668 D23 2.29907 -0.00000 -0.00174 0.00028 -0.00147 2.29761 D24 0.14834 -0.00003 -0.00122 -0.00076 -0.00198 0.14636 D25 -1.92347 -0.00009 -0.00279 -0.00029 -0.00308 -1.92655 D26 -0.00299 -0.00003 0.00071 -0.00056 0.00015 -0.00284 D27 -3.12987 -0.00001 0.00110 -0.00011 0.00098 -3.12889 D28 -0.00250 -0.00001 -0.00013 0.00013 -0.00000 -0.00250 D29 -3.13533 -0.00000 -0.00118 0.00064 -0.00054 -3.13588 D30 1.17359 0.00003 0.00409 -0.00039 0.00370 1.17729 D31 -1.31711 0.00009 0.00552 -0.00043 0.00510 -1.31201 D32 -2.62275 0.00004 0.00414 -0.00001 0.00413 -2.61863 D33 -3.00140 0.00001 0.00364 0.00052 0.00416 -2.99724 D34 0.79109 0.00006 0.00507 0.00048 0.00556 0.79665 D35 -0.51455 0.00001 0.00369 0.00090 0.00458 -0.50997 D36 -0.90396 -0.00000 0.00490 -0.00047 0.00443 -0.89954 D37 2.88852 0.00005 0.00634 -0.00051 0.00583 2.89435 D38 1.58288 -0.00000 0.00496 -0.00010 0.00485 1.58773 D39 -0.02628 0.00004 0.00022 -0.00057 -0.00034 -0.02662 D40 -2.58820 0.00007 0.00099 -0.00002 0.00097 -2.58723 D41 2.45429 0.00002 -0.00186 -0.00015 -0.00201 2.45227 D42 -0.10763 0.00006 -0.00109 0.00039 -0.00070 -0.10833 D43 0.07576 0.00003 -0.00050 0.00042 -0.00008 0.07568 D44 2.67431 0.00002 0.00071 -0.00026 0.00044 2.67475 D45 -2.40050 0.00002 0.00037 -0.00038 -0.00001 -2.40052 D46 0.19804 0.00001 0.00158 -0.00106 0.00051 0.19856 D47 -2.90760 0.00005 0.00825 0.00071 0.00895 -2.89865 D48 0.25259 0.00005 0.00963 -0.00003 0.00960 0.26219 D49 -0.27469 0.00000 0.00684 0.00030 0.00713 -0.26756 D50 2.88550 0.00001 0.00822 -0.00044 0.00779 2.89328 D51 2.27315 0.00007 0.00986 0.00076 0.01061 2.28376 D52 -0.84985 0.00007 0.01124 0.00002 0.01126 -0.83858 D53 0.06753 -0.00004 -0.01221 -0.00134 -0.01355 0.05398 D54 3.10311 -0.00004 -0.01016 -0.00069 -0.01086 3.09225 D55 -2.51713 -0.00003 -0.01024 -0.00106 -0.01131 -2.52843 D56 0.51846 -0.00003 -0.00819 -0.00041 -0.00862 0.50984 D57 1.22556 -0.00008 -0.01332 -0.00146 -0.01479 1.21077 D58 -2.02204 -0.00008 -0.01127 -0.00082 -0.01210 -2.03414 D59 -0.22327 0.00000 -0.00301 0.00019 -0.00282 -0.22608 D60 -2.56230 -0.00003 -0.00192 -0.00058 -0.00249 -2.56478 D61 2.27587 0.00005 0.00106 0.00038 0.00143 2.27730 D62 -0.06316 0.00002 0.00215 -0.00039 0.00176 -0.06140 D63 3.13315 -0.00002 -0.00118 -0.00013 -0.00129 3.13186 D64 -0.20004 -0.00001 -0.00188 -0.00036 -0.00222 -0.20226 D65 -0.02726 -0.00002 -0.00256 0.00061 -0.00195 -0.02921 D66 2.92274 -0.00001 -0.00326 0.00039 -0.00288 2.91986 D67 -2.84421 0.00005 -0.00182 0.00008 -0.00172 -2.84593 D68 0.47034 0.00000 -0.00417 0.00034 -0.00382 0.46653 D69 0.48526 0.00004 -0.00123 0.00037 -0.00084 0.48442 D70 -2.48337 -0.00001 -0.00358 0.00063 -0.00294 -2.48631 D71 -0.24702 -0.00012 -0.00053 -0.00060 -0.00112 -0.24814 D72 2.71002 -0.00008 0.00197 -0.00090 0.00110 2.71112 D73 2.76785 0.00007 0.00762 0.00122 0.00883 2.77668 D74 -0.26460 0.00008 0.00554 0.00056 0.00609 -0.25851 D75 -0.05595 -0.00000 0.00555 -0.00080 0.00475 -0.05121 D76 3.06908 -0.00002 0.00513 -0.00130 0.00382 3.07290 D77 1.27521 -0.00001 0.00529 -0.00033 0.00496 1.28017 D78 -1.88295 -0.00003 0.00486 -0.00083 0.00403 -1.87891 D79 -2.67601 0.00003 0.00413 0.00021 0.00435 -2.67166 D80 0.44903 0.00001 0.00370 -0.00029 0.00342 0.45244 D81 0.00680 0.00004 -0.00050 0.00036 -0.00015 0.00665 D82 3.13886 0.00003 0.00063 -0.00019 0.00044 3.13931 D83 -3.12267 0.00001 0.00065 -0.00014 0.00051 -3.12216 D84 0.00940 0.00000 0.00179 -0.00069 0.00110 0.01050 D85 -2.95583 -0.00000 0.00140 -0.00010 0.00130 -2.95453 D86 0.18615 0.00000 0.00166 -0.00035 0.00131 0.18746 D87 0.19569 0.00001 0.00021 0.00047 0.00068 0.19637 D88 -2.94552 0.00001 0.00048 0.00022 0.00070 -2.94482 D89 -3.13244 -0.00000 0.00052 -0.00035 0.00017 -3.13227 D90 0.02137 -0.00000 0.00104 -0.00065 0.00038 0.02176 D91 0.00877 -0.00000 0.00025 -0.00010 0.00015 0.00892 D92 -3.12060 -0.00000 0.00077 -0.00040 0.00037 -3.12023 D93 3.13436 0.00000 -0.00052 0.00039 -0.00014 3.13422 D94 -0.00614 0.00000 -0.00107 0.00069 -0.00038 -0.00651 D95 -0.00686 0.00000 -0.00026 0.00014 -0.00012 -0.00698 D96 3.13583 0.00000 -0.00081 0.00045 -0.00036 3.13547 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 3.12486 0.00000 -0.00048 0.00025 -0.00023 3.12463 D100 -0.01056 0.00000 -0.00043 0.00024 -0.00020 -0.01076 D101 -0.00136 0.00000 -0.00032 0.00016 -0.00016 -0.00151 D102 -3.13964 -0.00000 -0.00035 0.00011 -0.00024 -3.13987 D103 3.13408 0.00000 -0.00036 0.00017 -0.00019 3.13390 D104 -0.00420 -0.00000 -0.00039 0.00013 -0.00026 -0.00446 D105 0.00324 0.00000 0.00030 -0.00012 0.00018 0.00343 D106 -3.14000 -0.00000 0.00027 -0.00016 0.00011 -3.13989 D107 3.14152 0.00000 0.00034 -0.00007 0.00026 -3.14140 D108 -0.00173 0.00000 0.00030 -0.00011 0.00019 -0.00154 D109 0.00092 -0.00000 -0.00001 -0.00003 -0.00004 0.00088 D110 3.14141 -0.00000 0.00053 -0.00034 0.00020 -3.14158 D111 -3.13901 0.00000 0.00002 0.00001 0.00003 -3.13898 D112 0.00147 0.00000 0.00057 -0.00030 0.00027 0.00174 Item Value Threshold Converged? Maximum Force 0.000320 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.044585 0.000006 NO RMS Displacement 0.006667 0.000004 NO Predicted change in Energy=-8.138428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724472 5.242444 7.308393 2 9 0 -1.097122 8.020860 3.920564 3 9 0 3.922304 9.705326 4.023903 4 8 0 3.117575 5.631244 4.847926 5 1 0 3.278814 5.420212 3.906137 6 7 0 5.240293 7.472887 0.927613 7 7 0 4.344669 6.056749 2.431721 8 7 0 4.963082 7.084449 3.061334 9 7 0 2.062981 7.506166 8.468188 10 7 0 -0.537343 9.411797 15.371431 11 6 0 4.535699 6.338558 1.155272 12 6 0 5.486780 7.915676 2.149478 13 6 0 4.959540 7.159958 4.512480 14 6 0 3.560473 6.917933 5.048850 15 6 0 2.448462 8.026164 4.946758 16 6 0 1.086722 7.555440 4.616174 17 6 0 0.141135 8.435125 4.234671 18 6 0 0.384588 9.853290 4.391125 19 6 0 1.673316 10.261229 4.355101 20 6 0 2.685239 9.392458 4.464955 21 6 0 3.116029 7.539683 6.302305 22 6 0 2.334512 6.873196 7.363802 23 6 0 1.065170 5.466295 8.875083 24 6 0 1.342985 6.721571 9.341021 25 6 0 0.940630 7.283286 10.645159 26 6 0 0.406483 6.472801 11.654693 27 6 0 0.022817 7.015510 12.870264 28 6 0 0.175431 8.388590 13.095474 29 6 0 0.714650 9.207899 12.097791 30 6 0 1.092857 8.654195 10.884779 31 6 0 -0.218535 8.955516 14.353899 32 1 0 4.153378 5.702633 0.370084 33 1 0 6.024132 8.813721 2.415027 34 1 0 0.854344 6.502040 4.701323 35 1 0 -0.449427 10.486833 4.688589 36 1 0 3.759119 8.313947 6.707928 37 1 0 0.508111 4.673932 9.353341 38 1 0 0.296635 5.404840 11.501605 39 1 0 -0.388507 6.380734 13.646843 40 1 0 0.833641 10.270963 12.274439 41 1 0 1.511128 9.282574 10.107655 42 1 0 5.351011 8.130911 4.802933 43 1 0 5.606726 6.376358 4.914888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.211369 0.000000 3 F 5.961179 5.295540 0.000000 4 O 2.854084 4.932944 4.233763 0.000000 5 H 3.744719 5.090422 4.334761 0.978519 0.000000 6 N 7.619070 7.029998 4.038303 4.823529 4.114909 7 N 5.595574 5.973900 4.003193 2.743148 1.927467 8 N 5.649698 6.192029 2.979724 2.951206 2.513988 9 N 2.565960 5.561658 5.295758 4.211151 5.161565 10 N 9.354779 11.548610 12.195942 11.764147 12.725909 11 C 6.853128 6.496588 4.465470 4.018341 3.160756 12 C 6.922105 6.818767 3.027194 4.255983 3.766737 13 C 4.686113 6.146110 2.791678 2.417091 2.493834 14 C 3.359122 4.917588 2.991822 1.375535 1.904807 15 C 3.721636 3.691107 2.417325 2.488598 2.926322 16 C 3.606206 2.338732 3.607398 2.807241 3.141435 17 C 4.706159 1.342967 3.994380 4.134855 4.363790 18 C 5.618331 2.403059 3.559801 5.050105 5.316383 19 C 5.823466 3.589346 2.340228 4.874990 5.120023 20 C 5.121604 4.060038 1.350090 3.805301 4.055040 21 C 2.868092 4.863627 3.245182 2.399450 3.203167 22 C 1.742002 4.994911 4.658001 2.912948 3.867598 23 C 1.714441 5.979011 7.047450 4.523004 5.439923 24 C 2.542622 6.084704 6.620229 4.952361 5.914298 25 C 3.989167 7.065169 7.654913 6.409074 7.372419 26 C 4.705443 8.029574 9.002176 7.374978 8.330566 27 C 6.080609 9.075358 10.034900 8.709284 9.669646 28 C 6.766688 9.270037 9.902840 9.180480 10.143281 29 C 6.299437 8.459232 8.701962 8.433685 9.382147 30 C 4.982923 7.327852 7.495483 7.048497 7.996155 31 C 8.197642 10.511896 11.154263 10.608672 11.570892 32 H 7.365560 6.748913 5.424512 4.596635 3.653532 33 H 7.428736 7.321717 2.793050 4.949266 4.612600 34 H 3.023329 2.593187 4.486905 2.429401 2.771412 35 H 6.252426 2.662780 4.490500 6.027075 6.338979 36 H 3.732892 5.606994 3.027632 3.326873 4.056406 37 H 2.446335 6.579800 8.085453 5.293819 6.156766 38 H 4.432620 8.139920 9.357119 7.230519 8.159948 39 H 6.777635 9.889016 11.056083 9.501330 10.452425 40 H 7.123285 8.864425 8.827861 9.049665 9.976829 41 H 4.919760 6.831909 6.557784 6.601335 7.516740 42 H 5.269948 6.509155 2.264260 3.352402 3.527907 43 H 4.699630 6.973854 3.835774 2.599144 2.711267 6 7 8 9 10 6 N 0.000000 7 N 2.251651 0.000000 8 N 2.186434 1.354627 0.000000 9 N 8.182706 6.614064 6.150000 0.000000 10 N 15.676872 14.231180 13.682460 7.618916 0.000000 11 C 1.354616 1.321072 2.090952 7.807457 15.403887 12 C 1.322789 2.199930 1.340403 7.198346 14.606453 13 C 3.609434 2.434070 1.453114 4.915032 12.377533 14 C 4.484903 2.864605 2.438290 3.778938 11.382756 15 C 4.924831 3.714782 3.281001 3.580427 10.932009 16 C 5.555578 4.199062 4.203038 3.974107 11.034455 17 C 6.153369 5.155289 5.143172 4.741215 11.200073 18 C 6.421846 5.825395 5.513387 4.994841 11.027782 19 C 5.678543 5.339773 4.752718 4.965853 11.268011 20 C 4.767163 4.244374 3.533501 4.468912 11.372626 21 C 5.779643 4.323201 3.758023 2.408543 9.954947 22 C 7.087152 5.388204 5.046310 1.301556 8.877734 23 C 9.198932 7.254010 7.184137 2.307004 7.767726 24 C 9.302629 7.562441 7.257496 1.376889 6.865770 25 C 10.627970 8.975100 8.586854 2.459380 5.390048 26 C 11.808308 10.037211 9.745898 3.737064 4.831423 27 C 13.040635 11.338466 10.982991 4.876607 3.508818 28 C 13.211668 11.684847 11.194032 5.074770 2.595184 29 C 12.176394 10.795355 10.208612 4.229410 3.510809 30 C 10.850892 9.422059 8.868429 2.845878 4.833379 31 C 14.569219 13.090607 12.564715 6.476691 1.159829 32 H 2.150819 2.100556 3.131750 8.555803 16.149339 33 H 2.150497 3.228277 2.129300 7.351270 14.535441 34 H 5.866854 4.187092 4.462117 4.081463 11.146958 35 H 7.456656 6.906696 6.596926 5.429727 10.737157 36 H 6.026052 4.870704 4.032225 2.574473 9.732479 37 H 10.060845 8.033691 8.077544 3.350026 7.730313 38 H 11.854361 9.953610 9.789535 4.091109 5.632653 39 H 13.951881 12.177309 11.882244 5.839080 3.490516 40 H 12.489927 11.267919 10.587136 4.862399 3.494155 41 H 10.072478 8.795161 8.148520 2.479520 5.649802 42 H 3.932347 3.307192 2.068511 4.963420 12.165793 43 H 4.151506 2.803757 2.085984 5.143980 12.502111 11 12 13 14 15 11 C 0.000000 12 C 2.092917 0.000000 13 C 3.482124 2.536310 0.000000 14 C 4.055451 3.621119 1.517780 0.000000 15 C 4.645421 4.131387 2.691546 1.573266 0.000000 16 C 5.035284 5.057160 3.894339 2.590959 1.478243 17 C 5.761119 5.761404 4.992019 3.828398 2.449097 18 C 6.328966 5.900144 5.310268 4.374377 2.811885 19 C 5.815453 4.990882 4.521274 3.901318 2.438530 20 C 4.868728 3.923131 3.187281 2.688911 1.467978 21 C 5.472670 4.796645 2.597344 1.468079 1.587393 22 C 6.608851 6.181645 3.886263 2.619921 2.680377 23 C 8.508872 8.413315 6.088261 4.793105 4.888575 24 C 8.794692 8.385417 6.048674 4.835137 4.715250 25 C 10.191908 9.656293 7.333253 6.189971 5.941144 26 C 11.283009 10.873841 8.497865 7.333687 7.181852 27 C 12.572407 12.066501 9.707969 8.584816 8.347881 28 C 12.875674 12.175751 9.902778 8.852655 8.467561 29 C 11.940362 11.109095 8.930291 7.939158 7.452507 30 C 10.577270 9.805991 7.601985 6.569765 6.123086 31 C 14.270773 13.512208 11.264547 10.247760 9.821958 32 H 1.080319 3.137158 4.464654 4.870250 5.408463 33 H 3.151007 1.079698 2.875343 4.074389 4.451441 34 H 5.114057 5.474463 4.161868 2.759869 2.219099 35 H 7.385390 6.949567 6.352640 5.380161 3.810421 36 H 5.944512 4.891104 2.755484 2.177351 2.214128 37 H 9.284438 9.337650 7.030611 5.734205 5.866890 38 H 11.219986 10.986546 8.583181 7.387837 7.380224 39 H 13.427171 13.002478 10.613453 9.476735 9.297704 40 H 12.361429 11.389202 9.324666 8.419475 7.832093 41 H 9.897496 9.000378 6.906738 5.948349 5.393702 42 H 4.145201 2.665630 1.086445 2.176652 2.907997 43 H 3.909378 3.167235 1.093074 2.120943 3.563356 16 17 18 19 20 16 C 0.000000 17 C 1.346672 0.000000 18 C 2.413245 1.447390 0.000000 19 C 2.780926 2.386784 1.352233 0.000000 20 C 2.439828 2.728000 2.347513 1.338215 0.000000 21 C 2.638442 3.731879 4.057852 3.644152 2.644657 22 C 3.093849 4.128194 4.638963 4.579108 3.856553 23 C 4.743765 5.585805 6.309897 6.617513 6.122795 24 C 4.804705 5.518652 5.935289 6.123537 5.719380 25 C 6.036892 6.562032 6.784323 6.997843 6.759229 26 C 7.153711 7.679703 8.011717 8.321124 8.087611 27 C 8.339870 8.752301 8.948725 9.261039 9.131681 28 C 8.568729 8.860991 8.829200 9.063364 9.043934 29 C 7.670962 7.921789 7.740683 7.872598 7.885269 30 C 6.364174 6.721436 6.641312 6.749533 6.655438 31 C 9.924072 10.138981 10.021308 10.259627 10.315717 32 H 5.555767 6.204807 6.899311 6.543077 5.704227 33 H 5.550345 6.169611 6.065487 4.978832 3.960473 34 H 1.082082 2.112640 3.398201 3.862912 3.429659 35 H 3.310297 2.182730 1.088780 2.160590 3.327732 36 H 3.477424 4.384232 4.373170 3.698416 2.710596 37 H 5.574822 6.362549 7.173883 7.586699 7.134472 38 H 7.256617 7.874969 8.387811 8.749417 8.433325 39 H 9.225466 9.648316 9.915877 10.278416 10.140289 40 H 8.129400 8.275731 7.907132 7.963735 8.073922 41 H 5.772303 6.089909 5.854360 5.837461 5.764605 42 H 4.306995 5.249597 5.272716 4.273669 2.968512 43 H 4.680801 5.879957 6.295563 5.556734 4.223077 21 22 23 24 25 21 C 0.000000 22 C 1.477075 0.000000 23 C 3.888978 2.423751 0.000000 24 C 3.612033 2.217095 1.367478 0.000000 25 C 4.863998 3.588646 2.539711 1.475869 0.000000 26 C 6.093269 4.721160 3.028721 2.508386 1.400485 27 C 7.278792 5.973719 4.409993 3.779524 2.421813 28 C 7.450832 6.309525 5.209908 4.270603 2.794865 29 C 6.491319 5.521362 4.950586 3.765158 2.421846 30 C 5.131708 4.136538 3.768601 2.486120 1.399994 31 C 8.829046 7.727584 6.621177 5.705944 4.230221 32 H 6.296196 7.320559 9.051403 9.455910 10.881055 33 H 5.019080 6.470650 8.805049 8.617402 9.793840 34 H 2.958896 3.068786 4.305519 4.670521 5.995579 35 H 4.899210 5.288238 6.710182 6.247805 6.904759 36 H 1.085163 2.129657 4.479180 3.912358 4.950549 37 H 4.931794 3.482926 1.080225 2.211333 2.943568 38 H 6.288025 4.840498 2.737342 2.738020 2.162588 39 H 8.219925 6.865417 5.071397 4.653422 3.404602 40 H 6.952378 6.157255 5.890166 4.632770 3.404734 41 H 4.482640 3.743233 4.035108 2.678570 2.147447 42 H 2.755505 4.152007 6.484676 6.216490 7.368957 43 H 3.079257 4.117209 6.094021 6.155429 7.445198 26 27 28 29 30 26 C 0.000000 27 C 1.385405 0.000000 28 C 2.408212 1.399771 0.000000 29 C 2.787842 2.425266 1.399069 0.000000 30 C 2.412956 2.787907 2.408192 1.386011 0.000000 31 C 3.720247 2.454189 1.435356 2.454497 3.720932 32 H 11.915316 13.230256 13.600513 12.714198 11.341839 33 H 11.063874 12.188574 12.184416 11.049973 9.802021 34 H 6.967840 8.227192 8.630282 7.877114 6.551625 35 H 8.085273 8.900164 8.687277 7.608352 6.643040 36 H 6.253037 7.322587 7.324557 6.254484 4.966972 37 H 2.922751 4.252910 5.283268 5.303915 4.304617 38 H 1.084455 2.131306 3.384948 3.872135 3.401875 39 H 2.146892 1.084067 2.157202 3.407253 3.871958 40 H 3.872026 3.407406 2.156540 1.084191 2.147623 41 H 3.392402 3.871260 3.392691 2.144899 1.083389 42 H 8.610708 9.732194 9.778510 8.710379 7.442752 43 H 8.513331 9.740461 10.023474 9.140248 7.823245 31 32 33 34 35 31 C 0.000000 32 H 15.008062 0.000000 33 H 13.473220 4.166578 0.000000 34 H 10.017127 5.502936 6.107186 0.000000 35 H 9.788588 7.919839 7.062248 4.192679 0.000000 36 H 8.642581 6.866051 4.879452 3.968273 5.148886 37 H 6.623107 9.749108 9.782870 5.010303 7.514427 38 H 4.583479 11.784477 11.269010 6.910769 8.532318 39 H 2.675504 14.048518 13.160359 9.032260 9.854647 40 H 2.676122 13.175885 11.237115 8.459154 7.696622 41 H 4.596660 10.705968 8.931045 6.114831 5.887300 42 H 11.086964 5.194324 2.573211 4.783676 6.261670 43 H 11.387741 4.818855 3.516286 4.758838 7.322855 36 37 38 39 40 36 H 0.000000 37 H 5.551305 0.000000 38 H 6.590223 2.279032 0.000000 39 H 8.311959 4.706512 2.454350 0.000000 40 H 6.585923 6.321830 4.956289 4.302443 0.000000 41 H 4.189254 4.776465 4.295918 4.955314 2.476056 42 H 2.489302 7.490701 8.823286 10.687372 8.989430 43 H 3.222250 6.970940 8.516205 10.591972 9.597566 41 42 43 41 H 0.000000 42 H 6.649143 0.000000 43 H 7.223908 1.776621 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): 0.3258384 0.0643819 0.0619722 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 2863.9263907803 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 = 2863.8922403021 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.003891 0.000772 -0.000649 Rot= 1.000000 -0.000033 0.000073 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1224 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3248 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31457351 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 -0.000030544 -0.000137025 0.000157635 2 9 -0.000115980 -0.000109413 -0.000045775 3 9 -0.000076172 -0.000078762 0.000123369 4 8 -0.000141764 -0.000171165 -0.000607593 5 1 -0.000009096 0.000043508 0.000486558 6 7 0.000115129 0.000154547 -0.000434892 7 7 0.000044131 0.000016916 0.000018148 8 7 0.000115780 0.000086401 -0.000372554 9 7 0.000083580 0.000177366 0.000101563 10 7 -0.000073325 0.000176159 0.000233419 11 6 -0.000149169 -0.000293468 0.000181615 12 6 -0.000158125 0.000158951 0.000438183 13 6 0.000067978 0.000059403 0.000034344 14 6 0.000407939 0.000144084 0.000102460 15 6 -0.000252804 -0.000094975 0.000336017 16 6 0.000157547 0.000226619 0.000023074 17 6 0.000061683 -0.000013022 -0.000095483 18 6 -0.000250611 0.000098214 0.000170208 19 6 0.000205669 -0.000009283 -0.000259490 20 6 0.000055577 -0.000034532 -0.000032524 21 6 -0.000044144 0.000038724 -0.000238334 22 6 0.000020442 0.000048984 -0.000122444 23 6 -0.000126472 -0.000049794 -0.000023713 24 6 0.000034310 -0.000135442 0.000020281 25 6 -0.000006269 0.000050807 -0.000036228 26 6 -0.000012237 -0.000254634 -0.000025483 27 6 -0.000133447 -0.000104265 0.000289039 28 6 0.000027301 0.000003453 -0.000099952 29 6 0.000036722 0.000358875 0.000053630 30 6 0.000023036 0.000010117 -0.000018432 31 6 0.000100501 -0.000297045 -0.000328872 32 1 0.000003854 0.000014494 0.000069495 33 1 0.000015297 -0.000109895 0.000069803 34 1 0.000014454 0.000027712 0.000018916 35 1 0.000055536 -0.000049666 0.000023870 36 1 -0.000019886 -0.000050018 -0.000095872 37 1 0.000051883 0.000043585 -0.000071546 38 1 -0.000014548 0.000128338 0.000055018 39 1 0.000039739 -0.000003441 -0.000107551 40 1 0.000011166 -0.000076515 -0.000066970 41 1 -0.000045768 0.000018187 0.000081125 42 1 0.000058859 -0.000125787 0.000006007 43 1 -0.000147752 0.000112705 -0.000010068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607593 RMS 0.000156892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479218 RMS 0.000083578 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= -8.78D-06 DEPred=-8.14D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 5.0454D-01 1.3607D-01 Trust test= 1.08D+00 RLast= 4.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00772 0.01027 0.01090 0.01117 Eigenvalues --- 0.01449 0.01521 0.01593 0.01620 0.01665 Eigenvalues --- 0.01787 0.01810 0.01836 0.01967 0.02067 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 0.02400 0.02444 0.02468 Eigenvalues --- 0.02523 0.02582 0.02645 0.02731 0.02879 Eigenvalues --- 0.03789 0.04639 0.05204 0.05670 0.06251 Eigenvalues --- 0.06594 0.09169 0.09263 0.10950 0.12402 Eigenvalues --- 0.12876 0.15809 0.15898 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16013 0.16274 Eigenvalues --- 0.16586 0.17700 0.17997 0.20519 0.20918 Eigenvalues --- 0.22039 0.22943 0.23072 0.23167 0.23316 Eigenvalues --- 0.23831 0.24211 0.24361 0.24621 0.24700 Eigenvalues --- 0.24909 0.25000 0.25066 0.25551 0.25984 Eigenvalues --- 0.28887 0.30135 0.30412 0.30966 0.31279 Eigenvalues --- 0.32981 0.33445 0.34168 0.34565 0.34972 Eigenvalues --- 0.35036 0.35144 0.35204 0.35315 0.35389 Eigenvalues --- 0.35421 0.35443 0.35552 0.35678 0.35733 Eigenvalues --- 0.35920 0.35958 0.36451 0.38527 0.40210 Eigenvalues --- 0.41913 0.42541 0.42933 0.45846 0.46416 Eigenvalues --- 0.46755 0.47941 0.48545 0.48664 0.49260 Eigenvalues --- 0.50294 0.51078 0.52191 0.53070 0.54240 Eigenvalues --- 0.55140 0.56684 0.57741 0.59558 0.61941 Eigenvalues --- 0.62683 0.68900 1.29627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.93571410D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34590 0.20979 -0.37372 -0.11574 -0.27561 RFO-DIIS coefs: 0.13009 0.06859 0.03938 -0.02868 Iteration 1 RMS(Cart)= 0.00442417 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29191 0.00014 0.00010 0.00023 0.00033 3.29223 R2 3.23982 -0.00011 0.00029 -0.00037 -0.00008 3.23974 R3 2.53784 0.00015 -0.00117 0.00072 -0.00045 2.53739 R4 2.55130 -0.00013 0.00156 -0.00080 0.00076 2.55206 R5 1.84913 -0.00048 0.00062 -0.00082 -0.00019 1.84894 R6 2.59938 0.00019 -0.00026 0.00028 0.00002 2.59941 R7 2.55985 0.00032 -0.00033 0.00052 0.00019 2.56005 R8 2.49971 0.00034 -0.00089 0.00074 -0.00015 2.49956 R9 2.55987 -0.00009 0.00092 -0.00065 0.00027 2.56015 R10 2.49646 -0.00013 -0.00002 -0.00011 -0.00013 2.49633 R11 2.53299 -0.00024 0.00079 -0.00061 0.00018 2.53317 R12 2.74599 0.00003 -0.00048 0.00029 -0.00019 2.74580 R13 2.45958 0.00018 -0.00047 0.00040 -0.00007 2.45951 R14 2.60194 0.00016 0.00029 -0.00002 0.00028 2.60222 R15 2.19176 0.00029 -0.00014 0.00021 0.00007 2.19183 R16 2.04151 -0.00006 0.00010 -0.00016 -0.00006 2.04145 R17 2.04033 -0.00007 0.00008 -0.00017 -0.00008 2.04025 R18 2.86819 -0.00003 0.00055 -0.00018 0.00037 2.86856 R19 2.05308 -0.00009 -0.00004 -0.00020 -0.00023 2.05285 R20 2.06561 -0.00017 0.00004 -0.00030 -0.00026 2.06535 R21 2.97304 0.00003 0.00041 0.00088 0.00129 2.97434 R22 2.77427 -0.00006 -0.00046 -0.00007 -0.00053 2.77374 R23 2.79347 -0.00018 -0.00077 -0.00031 -0.00107 2.79240 R24 2.77408 -0.00011 -0.00011 -0.00028 -0.00039 2.77368 R25 2.99974 -0.00011 0.00061 -0.00049 0.00012 2.99986 R26 2.54484 0.00000 0.00062 -0.00025 0.00038 2.54522 R27 2.04484 -0.00003 0.00004 -0.00007 -0.00003 2.04481 R28 2.73517 0.00007 -0.00073 0.00009 -0.00064 2.73453 R29 2.55535 0.00021 0.00035 0.00039 0.00075 2.55610 R30 2.05750 -0.00007 0.00031 -0.00023 0.00008 2.05758 R31 2.52886 0.00000 -0.00026 0.00040 0.00013 2.52899 R32 2.79127 0.00008 0.00007 0.00010 0.00017 2.79144 R33 2.05066 -0.00008 0.00007 -0.00017 -0.00010 2.05056 R34 2.58416 0.00001 -0.00009 0.00009 -0.00000 2.58416 R35 2.04133 -0.00009 0.00015 -0.00024 -0.00009 2.04124 R36 2.78899 0.00005 -0.00020 0.00020 -0.00000 2.78898 R37 2.64653 0.00014 -0.00009 0.00021 0.00012 2.64666 R38 2.64560 0.00011 0.00047 -0.00013 0.00034 2.64595 R39 2.61804 0.00002 -0.00042 0.00028 -0.00014 2.61790 R40 2.04932 -0.00013 0.00018 -0.00032 -0.00014 2.04919 R41 2.64518 0.00007 0.00028 -0.00007 0.00021 2.64540 R42 2.04859 -0.00009 0.00018 -0.00024 -0.00007 2.04852 R43 2.64386 0.00010 0.00010 0.00006 0.00017 2.64402 R44 2.71243 -0.00014 -0.00017 -0.00011 -0.00028 2.71215 R45 2.61918 -0.00002 -0.00049 0.00024 -0.00025 2.61893 R46 2.04882 -0.00008 0.00025 -0.00027 -0.00002 2.04880 R47 2.04731 -0.00006 -0.00003 -0.00009 -0.00012 2.04719 A1 1.55417 0.00006 0.00038 -0.00022 0.00016 1.55433 A2 1.86426 0.00006 -0.00025 0.00052 0.00027 1.86453 A3 1.79465 -0.00017 0.00159 -0.00120 0.00039 1.79504 A4 1.79388 0.00002 0.00072 -0.00051 0.00021 1.79409 A5 1.90990 0.00016 -0.00057 0.00050 -0.00007 1.90984 A6 2.09725 -0.00017 -0.00037 -0.00017 -0.00054 2.09671 A7 2.27587 0.00001 0.00097 -0.00035 0.00062 2.27649 A8 1.94965 -0.00008 0.00030 -0.00033 -0.00003 1.94962 A9 2.00009 0.00002 -0.00117 0.00084 -0.00033 1.99976 A10 2.15898 0.00003 0.00062 -0.00029 0.00032 2.15930 A11 2.12412 -0.00005 0.00055 -0.00054 0.00001 2.12413 A12 1.92623 -0.00002 -0.00057 0.00037 -0.00020 1.92603 A13 2.21223 0.00010 0.00026 0.00016 0.00042 2.21265 A14 2.14472 -0.00008 0.00030 -0.00052 -0.00022 2.14450 A15 1.92503 -0.00016 -0.00069 0.00009 -0.00060 1.92443 A16 1.88866 0.00005 0.00037 0.00012 0.00050 1.88916 A17 1.90599 0.00008 0.00021 0.00001 0.00022 1.90621 A18 1.96078 0.00008 0.00033 0.00027 0.00060 1.96138 A19 1.87691 -0.00001 -0.00083 -0.00000 -0.00083 1.87608 A20 1.90595 -0.00005 0.00061 -0.00051 0.00010 1.90605 A21 1.97615 0.00002 -0.00099 0.00045 -0.00055 1.97560 A22 2.00629 -0.00006 -0.00057 -0.00013 -0.00070 2.00559 A23 2.00799 -0.00002 0.00054 -0.00009 0.00045 2.00844 A24 2.11329 0.00003 0.00086 -0.00038 0.00048 2.11377 A25 2.10977 0.00005 0.00060 0.00013 0.00073 2.11049 A26 2.02786 0.00011 -0.00128 0.00024 -0.00104 2.02681 A27 2.16870 -0.00011 -0.00084 -0.00013 -0.00097 2.16773 A28 1.95149 -0.00004 0.00120 -0.00040 0.00079 1.95228 A29 2.07234 0.00005 0.00002 0.00047 0.00048 2.07283 A30 2.09172 0.00002 0.00042 0.00018 0.00060 2.09231 A31 2.09690 0.00014 0.00005 0.00032 0.00037 2.09727 A32 2.08314 -0.00008 0.00024 -0.00026 -0.00002 2.08312 A33 2.10298 -0.00006 -0.00030 -0.00004 -0.00035 2.10263 A34 2.10851 -0.00005 0.00063 -0.00055 0.00007 2.10858 A35 2.07443 0.00011 0.00003 0.00026 0.00028 2.07471 A36 2.08439 -0.00006 -0.00066 0.00018 -0.00047 2.08392 A37 2.04093 -0.00010 0.00148 -0.00035 0.00113 2.04206 A38 2.06102 0.00005 -0.00082 0.00027 -0.00056 2.06046 A39 2.16732 0.00005 -0.00033 -0.00002 -0.00036 2.16696 A40 2.12072 -0.00002 -0.00114 -0.00028 -0.00142 2.11930 A41 2.06088 -0.00013 -0.00090 -0.00007 -0.00096 2.05992 A42 2.11251 0.00007 -0.00017 -0.00031 -0.00047 2.11204 A43 2.10506 0.00006 0.00114 0.00043 0.00157 2.10663 A44 2.19280 0.00006 -0.00041 0.00028 -0.00013 2.19267 A45 2.02852 -0.00012 0.00013 -0.00041 -0.00028 2.02824 A46 2.12876 -0.00003 -0.00046 0.00005 -0.00041 2.12835 A47 1.92811 -0.00003 0.00034 -0.00054 -0.00020 1.92791 A48 1.94645 0.00004 0.00023 0.00013 0.00037 1.94682 A49 1.99236 -0.00005 -0.00036 0.00022 -0.00014 1.99222 A50 2.19547 -0.00001 -0.00023 -0.00003 -0.00025 2.19522 A51 2.09523 0.00006 0.00058 -0.00018 0.00039 2.09562 A52 1.93167 0.00001 -0.00048 0.00034 -0.00014 1.93153 A53 2.10264 -0.00005 0.00114 -0.00076 0.00038 2.10302 A54 2.24881 0.00003 -0.00066 0.00042 -0.00024 2.24857 A55 1.99689 0.00005 0.00016 -0.00001 0.00015 1.99705 A56 2.07811 0.00003 0.00005 0.00003 0.00008 2.07820 A57 2.20814 -0.00008 -0.00021 -0.00003 -0.00024 2.20791 A58 2.11845 -0.00007 -0.00017 -0.00003 -0.00020 2.11825 A59 2.08782 0.00003 -0.00001 0.00006 0.00005 2.08786 A60 2.07692 0.00004 0.00019 -0.00003 0.00016 2.07707 A61 2.10761 -0.00003 -0.00007 -0.00001 -0.00008 2.10753 A62 2.10225 0.00006 -0.00017 0.00027 0.00009 2.10235 A63 2.07326 -0.00003 0.00024 -0.00025 -0.00001 2.07325 A64 2.08890 -0.00009 0.00012 -0.00026 -0.00014 2.08877 A65 2.09929 -0.00003 0.00017 -0.00022 -0.00005 2.09925 A66 2.09497 0.00012 -0.00030 0.00048 0.00018 2.09515 A67 2.09640 0.00017 -0.00023 0.00051 0.00027 2.09667 A68 2.09275 -0.00011 -0.00000 -0.00018 -0.00019 2.09256 A69 2.09404 -0.00007 0.00024 -0.00032 -0.00009 2.09395 A70 2.08900 -0.00013 0.00032 -0.00049 -0.00016 2.08883 A71 2.09475 0.00012 -0.00042 0.00056 0.00014 2.09490 A72 2.09943 0.00000 0.00010 -0.00008 0.00002 2.09945 A73 2.10751 0.00003 -0.00033 0.00028 -0.00005 2.10747 A74 2.07964 0.00005 -0.00015 0.00024 0.00008 2.07973 A75 2.09603 -0.00009 0.00048 -0.00052 -0.00004 2.09599 A76 3.13988 0.00015 -0.00020 0.00071 0.00051 3.14039 A77 3.14170 -0.00002 0.00001 -0.00076 -0.00075 3.14096 D1 0.00557 0.00005 0.00017 0.00027 0.00044 0.00601 D2 3.13057 0.00004 -0.00068 0.00078 0.00010 3.13067 D3 -0.00663 -0.00005 -0.00025 -0.00019 -0.00044 -0.00708 D4 3.12341 -0.00002 -0.00028 -0.00018 -0.00046 3.12295 D5 -0.86336 0.00008 0.00038 0.00173 0.00211 -0.86125 D6 1.66762 0.00008 -0.00031 0.00151 0.00120 1.66882 D7 2.89277 0.00000 -0.00004 0.00099 0.00095 2.89372 D8 -0.00750 -0.00000 0.00001 -0.00035 -0.00034 -0.00784 D9 3.13478 -0.00001 0.00028 -0.00028 -0.00000 3.13477 D10 0.00600 0.00001 -0.00023 0.00031 0.00008 0.00607 D11 -3.13101 -0.00004 0.00109 -0.00130 -0.00021 -3.13122 D12 -0.00167 0.00002 -0.00035 -0.00002 -0.00037 -0.00204 D13 3.12245 0.00000 0.00129 -0.00084 0.00044 3.12289 D14 0.00579 -0.00001 0.00021 0.00024 0.00044 0.00623 D15 -3.13647 -0.00000 -0.00005 0.00017 0.00011 -3.13636 D16 -0.00291 -0.00002 0.00039 -0.00020 0.00019 -0.00272 D17 3.13430 0.00003 -0.00088 0.00135 0.00047 3.13477 D18 -3.12467 -0.00000 -0.00145 0.00073 -0.00072 -3.12538 D19 0.01255 0.00005 -0.00271 0.00228 -0.00044 0.01211 D20 -0.82235 0.00000 -0.00412 0.00043 -0.00369 -0.82604 D21 -2.97360 -0.00003 -0.00434 -0.00005 -0.00438 -2.97798 D22 1.23668 -0.00006 -0.00540 0.00048 -0.00492 1.23176 D23 2.29761 -0.00001 -0.00212 -0.00058 -0.00270 2.29491 D24 0.14636 -0.00005 -0.00234 -0.00106 -0.00339 0.14297 D25 -1.92655 -0.00007 -0.00340 -0.00053 -0.00393 -1.93047 D26 -0.00284 -0.00004 -0.00004 -0.00026 -0.00030 -0.00314 D27 -3.12889 -0.00003 0.00077 -0.00074 0.00003 -3.12886 D28 -0.00250 -0.00000 -0.00017 0.00011 -0.00006 -0.00256 D29 -3.13588 0.00002 -0.00081 0.00091 0.00010 -3.13578 D30 1.17729 -0.00003 0.00223 -0.00055 0.00169 1.17898 D31 -1.31201 0.00001 0.00358 -0.00044 0.00314 -1.30886 D32 -2.61863 0.00002 0.00262 0.00016 0.00278 -2.61585 D33 -2.99724 -0.00002 0.00245 -0.00014 0.00231 -2.99493 D34 0.79665 0.00002 0.00380 -0.00003 0.00377 0.80041 D35 -0.50997 0.00004 0.00283 0.00057 0.00340 -0.50657 D36 -0.89954 -0.00004 0.00286 -0.00061 0.00225 -0.89729 D37 2.89435 0.00001 0.00421 -0.00050 0.00371 2.89806 D38 1.58773 0.00002 0.00324 0.00010 0.00334 1.59107 D39 -0.02662 -0.00001 0.00030 -0.00061 -0.00031 -0.02693 D40 -2.58723 0.00006 0.00176 0.00008 0.00183 -2.58539 D41 2.45227 -0.00003 -0.00121 -0.00053 -0.00173 2.45054 D42 -0.10833 0.00005 0.00025 0.00016 0.00041 -0.10792 D43 0.07568 0.00005 0.00041 0.00049 0.00090 0.07658 D44 2.67475 0.00004 0.00041 0.00051 0.00092 2.67567 D45 -2.40052 -0.00002 0.00055 -0.00041 0.00014 -2.40038 D46 0.19856 -0.00003 0.00056 -0.00040 0.00016 0.19871 D47 -2.89865 0.00007 0.00602 0.00062 0.00663 -2.89202 D48 0.26219 0.00006 0.00672 -0.00020 0.00652 0.26871 D49 -0.26756 -0.00002 0.00419 0.00008 0.00426 -0.26330 D50 2.89328 -0.00003 0.00489 -0.00075 0.00415 2.89743 D51 2.28376 0.00003 0.00689 0.00052 0.00741 2.29117 D52 -0.83858 0.00001 0.00759 -0.00030 0.00729 -0.83129 D53 0.05398 -0.00003 -0.00869 -0.00082 -0.00951 0.04447 D54 3.09225 -0.00003 -0.00771 -0.00031 -0.00803 3.08422 D55 -2.52843 -0.00001 -0.00661 -0.00034 -0.00695 -2.53538 D56 0.50984 -0.00000 -0.00564 0.00017 -0.00547 0.50437 D57 1.21077 -0.00007 -0.00920 -0.00089 -0.01010 1.20068 D58 -2.03414 -0.00007 -0.00822 -0.00038 -0.00861 -2.04276 D59 -0.22608 0.00000 -0.00148 -0.00054 -0.00201 -0.22809 D60 -2.56478 -0.00000 -0.00177 -0.00015 -0.00191 -2.56669 D61 2.27730 0.00004 0.00170 -0.00024 0.00145 2.27875 D62 -0.06140 0.00003 0.00141 0.00015 0.00155 -0.05985 D63 3.13186 -0.00001 -0.00143 0.00042 -0.00100 3.13086 D64 -0.20226 -0.00001 -0.00146 -0.00023 -0.00168 -0.20395 D65 -0.02921 -0.00000 -0.00213 0.00125 -0.00088 -0.03009 D66 2.91986 0.00001 -0.00217 0.00060 -0.00157 2.91829 D67 -2.84593 0.00002 0.00028 -0.00061 -0.00032 -2.84625 D68 0.46653 0.00000 -0.00157 -0.00000 -0.00156 0.46497 D69 0.48442 0.00003 0.00025 0.00011 0.00037 0.48480 D70 -2.48631 0.00001 -0.00160 0.00072 -0.00087 -2.48717 D71 -0.24814 -0.00008 -0.00199 0.00010 -0.00188 -0.25003 D72 2.71112 -0.00007 -0.00006 -0.00053 -0.00057 2.71055 D73 2.77668 0.00005 0.00578 0.00028 0.00605 2.78273 D74 -0.25851 0.00006 0.00482 -0.00026 0.00455 -0.25396 D75 -0.05121 -0.00004 0.00254 -0.00059 0.00195 -0.04925 D76 3.07290 -0.00005 0.00164 -0.00005 0.00159 3.07449 D77 1.28017 0.00004 0.00223 0.00021 0.00244 1.28260 D78 -1.87891 0.00002 0.00132 0.00075 0.00207 -1.87684 D79 -2.67166 0.00001 0.00255 -0.00045 0.00210 -2.66956 D80 0.45244 0.00000 0.00165 0.00009 0.00174 0.45418 D81 0.00665 0.00004 0.00029 0.00009 0.00038 0.00703 D82 3.13931 0.00002 0.00100 -0.00078 0.00022 3.13952 D83 -3.12216 0.00000 0.00030 0.00009 0.00039 -3.12176 D84 0.01050 -0.00002 0.00101 -0.00078 0.00023 0.01073 D85 -2.95453 -0.00001 0.00085 -0.00019 0.00066 -2.95387 D86 0.18746 -0.00001 0.00099 -0.00028 0.00070 0.18816 D87 0.19637 0.00001 0.00011 0.00072 0.00083 0.19720 D88 -2.94482 0.00001 0.00025 0.00063 0.00088 -2.94395 D89 -3.13227 -0.00000 0.00023 -0.00015 0.00008 -3.13219 D90 0.02176 -0.00001 0.00043 -0.00037 0.00007 0.02182 D91 0.00892 -0.00000 0.00010 -0.00006 0.00004 0.00896 D92 -3.12023 -0.00001 0.00030 -0.00028 0.00002 -3.12021 D93 3.13422 0.00000 -0.00021 0.00015 -0.00006 3.13416 D94 -0.00651 0.00001 -0.00052 0.00048 -0.00003 -0.00654 D95 -0.00698 0.00000 -0.00008 0.00006 -0.00002 -0.00700 D96 3.13547 0.00001 -0.00038 0.00039 0.00001 3.13548 D97 -0.00473 -0.00000 0.00002 -0.00005 -0.00003 -0.00476 D98 -3.14012 -0.00000 0.00001 -0.00003 -0.00002 -3.14014 D99 3.12463 0.00001 -0.00018 0.00017 -0.00001 3.12462 D100 -0.01076 0.00000 -0.00019 0.00019 -0.00000 -0.01076 D101 -0.00151 0.00000 -0.00016 0.00016 0.00000 -0.00151 D102 -3.13987 0.00000 -0.00025 0.00020 -0.00005 -3.13992 D103 3.13390 0.00000 -0.00015 0.00014 -0.00001 3.13388 D104 -0.00446 0.00000 -0.00024 0.00018 -0.00006 -0.00452 D105 0.00343 -0.00000 0.00018 -0.00016 0.00002 0.00345 D106 -3.13989 -0.00000 0.00011 -0.00013 -0.00002 -3.13991 D107 -3.14140 -0.00000 0.00027 -0.00020 0.00007 -3.14134 D108 -0.00154 -0.00000 0.00020 -0.00017 0.00003 -0.00151 D109 0.00088 0.00000 -0.00006 0.00005 -0.00001 0.00087 D110 -3.14158 -0.00001 0.00025 -0.00029 -0.00004 3.14156 D111 -3.13898 0.00000 0.00001 0.00002 0.00003 -3.13895 D112 0.00174 -0.00001 0.00032 -0.00032 0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000479 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.030494 0.000006 NO RMS Displacement 0.004423 0.000004 NO Predicted change in Energy=-4.139862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727610 5.241651 7.310959 2 9 0 -1.093186 8.019547 3.914140 3 9 0 3.928614 9.704672 4.033883 4 8 0 3.116420 5.631393 4.848405 5 1 0 3.278017 5.420313 3.906794 6 7 0 5.232697 7.477195 0.927476 7 7 0 4.341661 6.057932 2.431044 8 7 0 4.960419 7.085363 3.061070 9 7 0 2.064322 7.506165 8.469748 10 7 0 -0.541069 9.411778 15.370950 11 6 0 4.529348 6.341874 1.154645 12 6 0 5.481539 7.918479 2.149323 13 6 0 4.960126 7.157449 4.512296 14 6 0 3.561144 6.917314 5.050285 15 6 0 2.449394 8.026867 4.949167 16 6 0 1.088381 7.556094 4.618200 17 6 0 0.144187 8.434541 4.229742 18 6 0 0.388124 9.852827 4.381112 19 6 0 1.677164 10.261291 4.347375 20 6 0 2.687892 9.392182 4.466072 21 6 0 3.118035 7.539182 6.303827 22 6 0 2.336515 6.873036 7.365661 23 6 0 1.067258 5.465756 8.877125 24 6 0 1.344405 6.721327 9.342661 25 6 0 0.941177 7.283108 10.646498 26 6 0 0.407880 6.472137 11.656181 27 6 0 0.023257 7.014732 12.871416 28 6 0 0.174122 8.388217 13.096036 29 6 0 0.712512 9.208088 12.098244 30 6 0 1.091639 8.654484 10.885625 31 6 0 -0.220896 8.954946 14.354050 32 1 0 4.145800 5.706795 0.369415 33 1 0 6.018888 8.816334 2.415339 34 1 0 0.854663 6.503429 4.708409 35 1 0 -0.446977 10.487856 4.672452 36 1 0 3.762169 8.312792 6.708904 37 1 0 0.510150 4.673619 9.355595 38 1 0 0.299469 5.404051 11.503457 39 1 0 -0.387386 6.379664 13.648066 40 1 0 0.830065 10.271358 12.274540 41 1 0 1.509205 9.283120 10.108417 42 1 0 5.355049 8.126276 4.804703 43 1 0 5.605192 6.370762 4.911695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.216510 0.000000 3 F 5.958372 5.298345 0.000000 4 O 2.853920 4.929189 4.232577 0.000000 5 H 3.744866 5.085616 4.335338 0.978417 0.000000 6 N 7.617884 7.016488 4.038818 4.822790 4.114350 7 N 5.595815 5.965322 4.004799 2.743499 1.927623 8 N 5.649060 6.184380 2.978551 2.951089 2.513586 9 N 2.565969 5.566595 5.290171 4.211390 5.161820 10 N 9.354161 11.554290 12.189870 11.764033 12.725726 11 C 6.852768 6.484002 4.467584 4.018086 3.160605 12 C 6.920973 6.808215 3.025496 4.255537 3.766303 13 C 4.685292 6.143581 2.789487 2.416831 2.492743 14 C 3.358622 4.916149 2.989560 1.375546 1.904926 15 C 3.722427 3.690692 2.416788 2.488649 2.926992 16 C 3.607799 2.338744 3.608980 2.805425 3.140408 17 C 4.711228 1.342727 3.996684 4.132136 4.360132 18 C 5.625049 2.402760 3.560560 5.048016 5.312592 19 C 5.829422 3.589978 2.340327 4.874263 5.117803 20 C 5.122737 4.060210 1.350492 3.804386 4.054231 21 C 2.868143 4.865771 3.240220 2.399565 3.203274 22 C 1.742175 4.999033 4.653352 2.913161 3.867893 23 C 1.714399 5.985030 7.043632 4.522951 5.440011 24 C 2.542460 6.090654 6.615255 4.952406 5.914402 25 C 3.988966 7.071464 7.649538 6.409191 7.372547 26 C 4.704970 8.036595 8.996903 7.374880 8.330488 27 C 6.080076 9.082340 10.029436 8.709190 9.669545 28 C 6.766190 9.276270 9.897064 9.180447 10.143214 29 C 6.299298 8.464794 8.696196 8.433961 9.382373 30 C 4.982984 7.333362 7.489839 7.048889 7.996512 31 C 8.196973 10.517964 11.148379 10.608533 11.570704 32 H 7.365394 6.735048 5.427570 4.596375 3.653514 33 H 7.427013 7.311831 2.788920 4.948534 4.611916 34 H 3.021157 2.592989 4.489110 2.428083 2.772791 35 H 6.262045 2.661798 4.490762 6.026108 6.335756 36 H 3.732801 5.609916 3.020061 3.326912 4.056187 37 H 2.446509 6.585997 8.081956 5.293839 6.156954 38 H 4.432043 8.147272 9.352036 7.230257 8.159737 39 H 6.776962 9.896296 11.050613 9.501084 10.452173 40 H 7.123249 8.869376 8.822163 9.050092 9.977188 41 H 4.920056 6.836528 6.552191 6.601968 7.517321 42 H 5.268842 6.510316 2.262788 3.352285 3.527398 43 H 4.697553 6.970070 3.833591 2.597048 2.707199 6 7 8 9 10 6 N 0.000000 7 N 2.251438 0.000000 8 N 2.186296 1.354772 0.000000 9 N 8.180789 6.614348 6.149655 0.000000 10 N 15.674595 14.231321 13.682533 7.618793 0.000000 11 C 1.354718 1.321001 2.091185 7.806578 15.402492 12 C 1.322711 2.200073 1.340496 7.196884 14.605244 13 C 3.609359 2.433731 1.453016 4.916168 12.379641 14 C 4.483873 2.864990 2.437865 3.778882 11.382734 15 C 4.921678 3.714609 3.279723 3.579651 10.930435 16 C 5.550047 4.196661 4.199871 3.973585 11.032692 17 C 6.141205 5.148045 5.136356 4.746204 11.204958 18 C 6.406334 5.816738 5.505201 5.003339 11.037865 19 C 5.664690 5.332925 4.745614 4.973386 11.276588 20 C 4.760764 4.241876 3.529848 4.469376 11.372903 21 C 5.777611 4.323170 3.757100 2.408862 9.955319 22 C 7.085416 5.388455 5.045737 1.301518 8.877519 23 C 9.197483 7.254264 7.183754 2.307241 7.767082 24 C 9.300833 7.562677 7.257166 1.377036 6.865407 25 C 10.626110 8.975412 8.586742 2.459563 5.389688 26 C 11.806529 10.037397 9.745645 3.737161 4.831304 27 C 13.038783 11.338670 10.982871 4.876693 3.508840 28 C 13.209580 11.685061 11.194043 5.074782 2.595074 29 C 12.174323 10.795785 10.208879 4.229648 3.510492 30 C 10.848922 9.422561 8.868667 2.846262 4.832946 31 C 14.567029 13.090748 12.564743 6.476588 1.159867 32 H 2.151069 2.100470 3.131942 8.554863 16.147436 33 H 2.150611 3.228331 2.129222 7.349218 14.533941 34 H 5.866077 4.188557 4.462017 4.076325 11.139854 35 H 7.439598 6.897767 6.588887 5.442110 10.752890 36 H 6.023752 4.870347 4.031014 2.575636 9.734304 37 H 10.059607 8.034065 8.077280 3.350149 7.729146 38 H 11.852681 9.953670 9.789033 4.091086 5.632573 39 H 13.950030 12.177396 11.881983 5.839080 3.490797 40 H 12.487849 11.268481 10.587654 4.862728 3.493800 41 H 10.070524 8.795834 8.148995 2.480113 5.649285 42 H 3.933087 3.307455 2.068693 4.964471 12.168085 43 H 4.151741 2.801429 2.085954 5.146517 12.506810 11 12 13 14 15 11 C 0.000000 12 C 2.093259 0.000000 13 C 3.482033 2.536667 0.000000 14 C 4.055189 3.620197 1.517975 0.000000 15 C 4.643685 4.128531 2.692679 1.573951 0.000000 16 C 5.030984 5.052376 3.893654 2.590230 1.477675 17 C 5.750227 5.751676 4.990397 3.827644 2.449030 18 C 6.315585 5.887737 5.308999 4.374138 2.811698 19 C 5.804335 4.979303 4.520937 3.902005 2.439496 20 C 4.864246 3.917089 3.187353 2.688651 1.467769 21 C 5.471693 4.794780 2.597807 1.467798 1.587457 22 C 6.608129 6.180155 3.886634 2.619665 2.680208 23 C 8.508252 8.412196 6.088348 4.792827 4.888604 24 C 8.793830 8.384101 6.049468 4.834960 4.714682 25 C 10.190985 9.655080 7.334588 6.189962 5.940326 26 C 11.282098 10.872638 8.498688 7.333425 7.181156 27 C 12.571409 12.065359 9.709168 8.584651 8.347011 28 C 12.874484 12.174557 9.904606 8.852660 8.466340 29 C 11.939254 11.108004 8.932747 7.939527 7.451265 30 C 10.576293 9.804891 7.604316 6.570191 6.122004 31 C 14.269452 13.511010 11.266504 10.247722 9.820570 32 H 1.080288 3.137486 4.464414 4.870084 5.406908 33 H 3.151354 1.079654 2.875779 4.073049 4.448014 34 H 5.114552 5.473505 4.161854 2.759206 2.218557 35 H 7.370749 6.936510 6.352481 5.381130 3.810774 36 H 5.943305 4.888915 2.755903 2.176875 2.214001 37 H 9.283998 9.336711 7.030594 5.733971 5.866989 38 H 11.219149 10.985264 8.583267 7.387281 7.379706 39 H 13.426141 13.001281 10.614289 9.476381 9.296851 40 H 12.360324 11.388251 9.327715 8.420111 7.830776 41 H 9.896577 8.999381 6.909696 5.949134 5.392587 42 H 4.145938 2.666500 1.086320 2.177153 2.910941 43 H 3.908158 3.168819 1.092935 2.120391 3.564147 16 17 18 19 20 16 C 0.000000 17 C 1.346874 0.000000 18 C 2.412789 1.447050 0.000000 19 C 2.781744 2.387650 1.352629 0.000000 20 C 2.439836 2.728253 2.346986 1.338286 0.000000 21 C 2.638393 3.734604 4.062290 3.648793 2.644991 22 C 3.094018 4.132625 4.645742 4.585310 3.857095 23 C 4.744302 5.591414 6.318366 6.624785 6.123779 24 C 4.804468 5.524271 5.944555 6.131473 5.720100 25 C 6.036271 6.567781 6.794438 7.006440 6.759946 26 C 7.153406 7.685867 8.022224 8.329911 8.088435 27 C 8.339253 8.758369 8.959530 9.270104 9.132489 28 C 8.567497 8.866466 8.839727 9.072299 9.044515 29 C 7.669513 7.926834 7.750810 7.881356 7.885815 30 C 6.362947 6.726576 6.651289 6.758209 6.656041 31 C 9.922589 10.144246 10.031779 10.268530 10.316217 32 H 5.551566 6.193191 6.885014 6.531597 5.700015 33 H 5.545332 6.160352 6.053436 4.967014 3.953814 34 H 1.082065 2.112602 3.397535 3.863725 3.429919 35 H 3.309909 2.182102 1.088823 2.160783 3.327235 36 H 3.477467 4.387580 4.378870 3.704148 2.710987 37 H 5.575476 6.368111 7.182240 7.593831 7.135463 38 H 7.256751 7.881302 8.398051 8.757873 8.434130 39 H 9.224985 9.654528 9.926767 10.287480 10.141085 40 H 8.127664 8.280284 7.916861 7.972303 8.074444 41 H 5.770806 6.094439 5.863737 5.845908 5.765176 42 H 4.308636 5.251541 5.275485 4.277180 2.971685 43 H 4.678967 5.877654 6.294767 5.557344 4.223529 21 22 23 24 25 21 C 0.000000 22 C 1.477165 0.000000 23 C 3.889299 2.424040 0.000000 24 C 3.612363 2.217166 1.367476 0.000000 25 C 4.864471 3.588735 2.539556 1.475867 0.000000 26 C 6.093540 4.721113 3.028322 2.508296 1.400550 27 C 7.279144 5.973657 4.409493 3.779369 2.421748 28 C 7.451281 6.309430 5.209384 4.270352 2.794615 29 C 6.492078 5.521522 4.950404 3.765171 2.421860 30 C 5.132549 4.136837 3.768640 2.486307 1.400175 31 C 8.829436 7.727372 6.620460 5.705545 4.229822 32 H 6.295330 7.319911 9.050782 9.454958 10.879927 33 H 5.016613 6.468538 8.803391 8.615547 9.792136 34 H 2.956517 3.064879 4.301181 4.665150 5.989682 35 H 4.905647 5.297936 6.722623 6.261521 6.920014 36 H 1.085112 2.129957 4.479881 3.913441 4.952059 37 H 4.932120 3.483228 1.080178 2.211166 2.943068 38 H 6.288025 4.840333 2.736956 2.737909 2.162643 39 H 8.220116 6.865250 5.070808 4.653208 3.404512 40 H 6.953345 6.157522 5.890034 4.632837 3.404776 41 H 4.483812 3.743749 4.035302 2.678867 2.147611 42 H 2.756135 4.152188 6.484453 6.217090 7.370194 43 H 3.080452 4.118067 6.093973 6.157163 7.448045 26 27 28 29 30 26 C 0.000000 27 C 1.385331 0.000000 28 C 2.408150 1.399884 0.000000 29 C 2.788126 2.425629 1.399157 0.000000 30 C 2.413280 2.788116 2.408039 1.385879 0.000000 31 C 3.719973 2.454026 1.435207 2.454382 3.720618 32 H 11.914230 13.228987 13.598939 12.712669 11.340522 33 H 11.062181 12.186998 12.182851 11.048519 9.800496 34 H 6.962193 8.221153 8.623680 7.870518 6.545318 35 H 8.101188 8.916654 8.703505 7.623950 6.658236 36 H 6.254184 7.324000 7.326338 6.256753 4.969254 37 H 2.921955 4.251926 5.282239 5.303252 4.304231 38 H 1.084383 2.131173 3.384858 3.872347 3.402141 39 H 2.146766 1.084031 2.157386 3.407595 3.872131 40 H 3.872297 3.407757 2.156696 1.084178 2.147507 41 H 3.392656 3.871406 3.392516 2.144706 1.083327 42 H 8.611237 9.733211 9.780430 8.713163 7.445352 43 H 8.515305 9.743195 10.027466 9.145230 7.827859 31 32 33 34 35 31 C 0.000000 32 H 15.006283 0.000000 33 H 13.471709 4.166954 0.000000 34 H 10.010253 5.503914 6.105483 0.000000 35 H 9.804808 7.903687 7.049536 4.191803 0.000000 36 H 8.644387 6.864948 4.876581 3.966026 5.157029 37 H 6.621838 9.748684 9.781383 5.006320 7.526837 38 H 4.583177 11.783582 11.267179 6.905763 8.547800 39 H 2.675483 14.047245 13.158718 9.026377 9.871293 40 H 2.676158 13.174268 11.235872 8.452469 7.711643 41 H 4.596340 10.704667 8.929647 6.108617 5.901504 42 H 11.089088 5.194994 2.574087 4.785016 6.265624 43 H 11.392075 4.816948 3.519057 4.756727 7.323690 36 37 38 39 40 36 H 0.000000 37 H 5.551953 0.000000 38 H 6.590812 2.278427 0.000000 39 H 8.313108 4.705472 2.454167 0.000000 40 H 6.588590 6.321176 4.956488 4.302794 0.000000 41 H 4.192144 4.776228 4.296135 4.955424 2.475870 42 H 2.489585 7.490294 8.822851 10.687903 8.993070 43 H 3.224620 6.970509 8.516840 10.594114 9.603539 41 42 43 41 H 0.000000 42 H 6.652682 0.000000 43 H 7.229444 1.776471 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): 0.3259787 0.0643796 0.0619693 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 2864.0049028725 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 = 2863.9707502986 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.002786 0.000072 -0.000198 Rot= 1.000000 -0.000011 0.000043 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2170 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2451 2230. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31457862 A.U. after 11 cycles NFock= 11 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 -0.000047146 -0.000126640 0.000087531 2 9 -0.000254945 -0.000171603 -0.000053442 3 9 -0.000239067 -0.000095499 0.000152720 4 8 -0.000083585 -0.000125197 -0.000417144 5 1 -0.000013328 0.000053751 0.000381104 6 7 0.000083782 0.000178763 -0.000600681 7 7 0.000002470 0.000056268 0.000141589 8 7 0.000187649 -0.000074016 -0.000495643 9 7 0.000023467 0.000140863 0.000166014 10 7 -0.000032417 0.000120957 0.000178527 11 6 -0.000009053 -0.000146208 0.000298282 12 6 -0.000222833 0.000006441 0.000531364 13 6 -0.000158766 0.000091964 0.000018736 14 6 0.000440479 0.000012537 0.000018683 15 6 -0.000175515 0.000012243 0.000360497 16 6 -0.000004936 0.000194369 -0.000029386 17 6 0.000343698 0.000049711 0.000008346 18 6 -0.000246587 0.000079133 0.000058311 19 6 0.000093103 0.000052310 -0.000133609 20 6 0.000284600 -0.000023022 -0.000099702 21 6 -0.000147466 -0.000029291 -0.000190949 22 6 0.000018167 -0.000057467 -0.000084101 23 6 -0.000041353 0.000042538 -0.000042395 24 6 0.000057508 -0.000047545 -0.000012018 25 6 -0.000000249 0.000133357 -0.000019030 26 6 0.000029551 -0.000163211 -0.000102719 27 6 -0.000104077 0.000043454 0.000284756 28 6 0.000049156 -0.000087198 -0.000136876 29 6 -0.000016402 0.000291539 0.000159729 30 6 0.000015497 -0.000193699 -0.000091564 31 6 0.000016171 -0.000171001 -0.000195407 32 1 0.000009018 0.000021992 0.000039959 33 1 0.000022081 -0.000077572 0.000035955 34 1 0.000010480 0.000011383 -0.000015904 35 1 0.000071158 -0.000027244 0.000017249 36 1 -0.000006363 -0.000008058 -0.000081062 37 1 0.000050517 0.000001727 -0.000080479 38 1 -0.000011743 0.000081989 0.000038168 39 1 0.000029973 0.000003552 -0.000076829 40 1 0.000006217 -0.000072975 -0.000049125 41 1 -0.000026063 0.000027014 0.000037659 42 1 0.000053680 -0.000074600 0.000003234 43 1 -0.000056530 0.000064190 -0.000010349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600681 RMS 0.000155099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380662 RMS 0.000075780 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= -5.11D-06 DEPred=-4.14D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3177D-02 Trust test= 1.23D+00 RLast= 3.11D-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 0.01122 Eigenvalues --- 0.01450 0.01526 0.01619 0.01648 0.01696 Eigenvalues --- 0.01787 0.01815 0.01837 0.01940 0.02066 Eigenvalues --- 0.02099 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02297 0.02377 0.02389 0.02473 0.02482 Eigenvalues --- 0.02526 0.02568 0.02620 0.02827 0.02929 Eigenvalues --- 0.03697 0.04637 0.05222 0.05698 0.06415 Eigenvalues --- 0.06727 0.09152 0.09360 0.10848 0.12581 Eigenvalues --- 0.12768 0.15838 0.15941 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16040 0.16077 Eigenvalues --- 0.16624 0.17633 0.17986 0.20427 0.20889 Eigenvalues --- 0.22017 0.22789 0.22997 0.23190 0.23340 Eigenvalues --- 0.23849 0.24142 0.24289 0.24343 0.24635 Eigenvalues --- 0.24919 0.24997 0.25000 0.25590 0.25924 Eigenvalues --- 0.29160 0.30072 0.30494 0.30986 0.32506 Eigenvalues --- 0.33049 0.33466 0.34233 0.34507 0.35006 Eigenvalues --- 0.35019 0.35162 0.35216 0.35316 0.35385 Eigenvalues --- 0.35427 0.35436 0.35562 0.35658 0.35722 Eigenvalues --- 0.35919 0.35965 0.36397 0.38517 0.40316 Eigenvalues --- 0.41937 0.42550 0.43197 0.45834 0.46373 Eigenvalues --- 0.46784 0.47924 0.48266 0.49269 0.49322 Eigenvalues --- 0.50296 0.51178 0.52091 0.53223 0.54287 Eigenvalues --- 0.55186 0.56786 0.57642 0.59371 0.61965 Eigenvalues --- 0.63453 0.72555 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.54195886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30481 0.14719 -0.19169 -0.20519 -0.10452 RFO-DIIS coefs: -0.12807 0.19028 0.02052 -0.00453 -0.02880 Iteration 1 RMS(Cart)= 0.00448080 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00007 0.00028 0.00005 0.00033 3.29256 R2 3.23974 -0.00009 0.00004 -0.00021 -0.00017 3.23958 R3 2.53739 0.00030 -0.00085 0.00065 -0.00020 2.53719 R4 2.55206 -0.00029 0.00120 -0.00070 0.00051 2.55257 R5 1.84894 -0.00038 0.00002 -0.00041 -0.00039 1.84855 R6 2.59941 0.00011 -0.00007 0.00009 0.00002 2.59943 R7 2.56005 0.00023 0.00005 0.00027 0.00032 2.56036 R8 2.49956 0.00034 -0.00048 0.00058 0.00010 2.49966 R9 2.56015 -0.00023 0.00066 -0.00054 0.00012 2.56027 R10 2.49633 -0.00008 -0.00014 -0.00002 -0.00016 2.49617 R11 2.53317 -0.00026 0.00047 -0.00050 -0.00003 2.53314 R12 2.74580 0.00005 -0.00025 0.00017 -0.00008 2.74572 R13 2.45951 0.00018 -0.00025 0.00027 0.00002 2.45954 R14 2.60222 0.00001 0.00049 -0.00022 0.00028 2.60250 R15 2.19183 0.00021 0.00001 0.00010 0.00011 2.19194 R16 2.04145 -0.00004 -0.00003 -0.00005 -0.00008 2.04137 R17 2.04025 -0.00005 -0.00007 -0.00004 -0.00011 2.04014 R18 2.86856 -0.00007 0.00057 -0.00028 0.00029 2.86885 R19 2.05285 -0.00005 -0.00018 -0.00008 -0.00026 2.05258 R20 2.06535 -0.00008 -0.00030 0.00000 -0.00030 2.06505 R21 2.97434 0.00010 0.00070 0.00089 0.00159 2.97592 R22 2.77374 -0.00002 -0.00062 0.00006 -0.00056 2.77317 R23 2.79240 -0.00010 -0.00101 -0.00011 -0.00113 2.79127 R24 2.77368 -0.00006 -0.00036 -0.00006 -0.00043 2.77325 R25 2.99986 -0.00010 0.00032 -0.00044 -0.00011 2.99975 R26 2.54522 -0.00008 0.00057 -0.00027 0.00031 2.54553 R27 2.04481 -0.00002 -0.00003 -0.00000 -0.00004 2.04477 R28 2.73453 0.00006 -0.00065 0.00002 -0.00062 2.73391 R29 2.55610 0.00015 0.00062 0.00021 0.00083 2.55693 R30 2.05758 -0.00007 0.00018 -0.00015 0.00002 2.05760 R31 2.52899 0.00008 -0.00008 0.00034 0.00025 2.52924 R32 2.79144 0.00004 0.00015 0.00002 0.00017 2.79161 R33 2.05056 -0.00004 -0.00011 -0.00001 -0.00012 2.05045 R34 2.58416 0.00003 -0.00006 0.00006 -0.00000 2.58415 R35 2.04124 -0.00006 -0.00001 -0.00010 -0.00012 2.04112 R36 2.78898 0.00005 -0.00010 0.00013 0.00003 2.78901 R37 2.64666 0.00007 0.00012 0.00003 0.00015 2.64680 R38 2.64595 -0.00005 0.00063 -0.00036 0.00027 2.64621 R39 2.61790 0.00011 -0.00041 0.00035 -0.00006 2.61784 R40 2.04919 -0.00009 -0.00007 -0.00012 -0.00019 2.04900 R41 2.64540 -0.00004 0.00041 -0.00024 0.00017 2.64557 R42 2.04852 -0.00007 0.00001 -0.00012 -0.00012 2.04840 R43 2.64402 0.00003 0.00023 -0.00007 0.00016 2.64418 R44 2.71215 -0.00003 -0.00039 0.00013 -0.00026 2.71189 R45 2.61893 0.00010 -0.00052 0.00036 -0.00016 2.61877 R46 2.04880 -0.00008 0.00009 -0.00017 -0.00009 2.04871 R47 2.04719 -0.00002 -0.00016 0.00004 -0.00012 2.04707 A1 1.55433 -0.00002 0.00050 -0.00036 0.00014 1.55447 A2 1.86453 0.00002 -0.00021 0.00043 0.00021 1.86474 A3 1.79504 -0.00031 0.00111 -0.00097 0.00013 1.79517 A4 1.79409 -0.00006 0.00050 -0.00037 0.00013 1.79422 A5 1.90984 0.00018 -0.00024 0.00030 0.00006 1.90990 A6 2.09671 -0.00015 -0.00057 0.00005 -0.00053 2.09618 A7 2.27649 -0.00003 0.00084 -0.00037 0.00047 2.27697 A8 1.94962 -0.00008 0.00011 -0.00020 -0.00009 1.94953 A9 1.99976 0.00014 -0.00085 0.00066 -0.00019 1.99957 A10 2.15930 -0.00006 0.00062 -0.00037 0.00025 2.15955 A11 2.12413 -0.00008 0.00023 -0.00029 -0.00006 2.12407 A12 1.92603 0.00005 -0.00051 0.00038 -0.00013 1.92590 A13 2.21265 0.00002 0.00052 -0.00008 0.00045 2.21309 A14 2.14450 -0.00007 -0.00001 -0.00030 -0.00031 2.14419 A15 1.92443 -0.00002 -0.00074 0.00033 -0.00041 1.92402 A16 1.88916 0.00003 0.00060 -0.00010 0.00050 1.88966 A17 1.90621 -0.00001 0.00036 -0.00022 0.00014 1.90635 A18 1.96138 0.00003 0.00063 -0.00003 0.00060 1.96198 A19 1.87608 0.00000 -0.00111 0.00035 -0.00076 1.87532 A20 1.90605 -0.00003 0.00027 -0.00034 -0.00007 1.90598 A21 1.97560 0.00001 -0.00066 0.00032 -0.00034 1.97525 A22 2.00559 0.00000 -0.00088 0.00016 -0.00072 2.00487 A23 2.00844 -0.00003 0.00047 -0.00018 0.00029 2.00873 A24 2.11377 -0.00001 0.00067 -0.00036 0.00031 2.11408 A25 2.11049 0.00006 0.00073 0.00012 0.00085 2.11135 A26 2.02681 0.00010 -0.00110 0.00006 -0.00104 2.02578 A27 2.16773 -0.00008 -0.00110 0.00002 -0.00108 2.16666 A28 1.95228 -0.00005 0.00098 -0.00027 0.00069 1.95297 A29 2.07283 0.00005 0.00023 0.00050 0.00073 2.07355 A30 2.09231 0.00002 0.00070 -0.00005 0.00064 2.09296 A31 2.09727 0.00010 0.00034 0.00009 0.00043 2.09770 A32 2.08312 -0.00005 -0.00002 -0.00004 -0.00006 2.08306 A33 2.10263 -0.00004 -0.00032 -0.00004 -0.00036 2.10227 A34 2.10858 -0.00011 0.00048 -0.00058 -0.00010 2.10848 A35 2.07471 0.00010 0.00021 0.00016 0.00037 2.07508 A36 2.08392 0.00002 -0.00070 0.00032 -0.00037 2.08355 A37 2.04206 -0.00009 0.00118 -0.00016 0.00102 2.04308 A38 2.06046 0.00007 -0.00068 0.00025 -0.00043 2.06003 A39 2.16696 0.00002 -0.00018 -0.00021 -0.00039 2.16657 A40 2.11930 -0.00003 -0.00118 -0.00026 -0.00144 2.11786 A41 2.05992 -0.00009 -0.00106 0.00007 -0.00099 2.05893 A42 2.11204 0.00004 -0.00020 -0.00029 -0.00049 2.11155 A43 2.10663 0.00005 0.00137 0.00027 0.00163 2.10827 A44 2.19267 0.00006 -0.00043 0.00038 -0.00006 2.19262 A45 2.02824 -0.00011 -0.00027 -0.00019 -0.00047 2.02778 A46 2.12835 0.00001 -0.00051 0.00016 -0.00035 2.12801 A47 1.92791 -0.00008 0.00032 -0.00067 -0.00035 1.92756 A48 1.94682 0.00004 0.00049 -0.00008 0.00042 1.94723 A49 1.99222 0.00001 -0.00042 0.00030 -0.00012 1.99210 A50 2.19522 0.00001 -0.00036 0.00011 -0.00025 2.19497 A51 2.09562 -0.00002 0.00077 -0.00040 0.00037 2.09599 A52 1.93153 0.00008 -0.00053 0.00044 -0.00009 1.93143 A53 2.10302 -0.00011 0.00092 -0.00074 0.00018 2.10320 A54 2.24857 0.00003 -0.00039 0.00030 -0.00008 2.24848 A55 1.99705 0.00001 0.00032 -0.00017 0.00016 1.99720 A56 2.07820 0.00000 0.00014 -0.00004 0.00010 2.07829 A57 2.20791 -0.00001 -0.00046 0.00021 -0.00026 2.20765 A58 2.11825 -0.00001 -0.00039 0.00018 -0.00021 2.11803 A59 2.08786 0.00001 0.00008 -0.00002 0.00007 2.08793 A60 2.07707 -0.00000 0.00031 -0.00016 0.00015 2.07722 A61 2.10753 -0.00000 -0.00015 0.00006 -0.00009 2.10744 A62 2.10235 0.00004 0.00007 0.00008 0.00015 2.10250 A63 2.07325 -0.00003 0.00008 -0.00014 -0.00006 2.07319 A64 2.08877 -0.00005 -0.00012 -0.00006 -0.00018 2.08858 A65 2.09925 -0.00002 -0.00003 -0.00008 -0.00011 2.09913 A66 2.09515 0.00007 0.00016 0.00014 0.00030 2.09545 A67 2.09667 0.00010 0.00027 0.00011 0.00038 2.09704 A68 2.09256 -0.00005 -0.00021 0.00001 -0.00021 2.09236 A69 2.09395 -0.00004 -0.00006 -0.00011 -0.00017 2.09378 A70 2.08883 -0.00009 -0.00009 -0.00019 -0.00028 2.08855 A71 2.09490 0.00008 0.00007 0.00022 0.00028 2.09518 A72 2.09945 0.00000 0.00003 -0.00003 -0.00000 2.09945 A73 2.10747 0.00005 -0.00021 0.00024 0.00003 2.10750 A74 2.07973 0.00002 0.00013 0.00002 0.00015 2.07988 A75 2.09599 -0.00007 0.00008 -0.00026 -0.00018 2.09581 A76 3.14039 0.00010 0.00013 0.00025 0.00038 3.14076 A77 3.14096 0.00003 -0.00012 0.00080 0.00067 3.14163 D1 0.00601 0.00003 0.00070 -0.00028 0.00042 0.00643 D2 3.13067 0.00002 -0.00038 0.00055 0.00018 3.13085 D3 -0.00708 -0.00002 -0.00074 0.00034 -0.00040 -0.00748 D4 3.12295 -0.00001 -0.00038 0.00004 -0.00034 3.12261 D5 -0.86125 0.00006 0.00162 0.00089 0.00251 -0.85874 D6 1.66882 0.00006 0.00062 0.00094 0.00156 1.67038 D7 2.89372 -0.00002 0.00059 0.00048 0.00106 2.89478 D8 -0.00784 0.00002 0.00009 0.00009 0.00019 -0.00766 D9 3.13477 -0.00001 0.00005 -0.00015 -0.00010 3.13468 D10 0.00607 -0.00000 -0.00013 0.00006 -0.00007 0.00600 D11 -3.13122 -0.00004 -0.00019 -0.00051 -0.00070 -3.13192 D12 -0.00204 0.00003 -0.00008 0.00023 0.00016 -0.00188 D13 3.12289 0.00001 0.00135 -0.00091 0.00043 3.12332 D14 0.00623 -0.00003 -0.00001 -0.00020 -0.00021 0.00602 D15 -3.13636 -0.00000 0.00003 0.00003 0.00006 -3.13630 D16 -0.00272 -0.00002 0.00014 -0.00019 -0.00005 -0.00277 D17 3.13477 0.00002 0.00020 0.00035 0.00055 3.13532 D18 -3.12538 0.00001 -0.00145 0.00110 -0.00035 -3.12574 D19 0.01211 0.00004 -0.00140 0.00165 0.00025 0.01236 D20 -0.82604 -0.00000 -0.00424 0.00004 -0.00420 -0.83024 D21 -2.97798 -0.00004 -0.00495 -0.00006 -0.00501 -2.98299 D22 1.23176 -0.00002 -0.00582 0.00053 -0.00529 1.22647 D23 2.29491 -0.00003 -0.00250 -0.00137 -0.00387 2.29105 D24 0.14297 -0.00007 -0.00320 -0.00148 -0.00468 0.13829 D25 -1.93047 -0.00004 -0.00407 -0.00088 -0.00495 -1.93543 D26 -0.00314 -0.00002 -0.00045 0.00013 -0.00032 -0.00346 D27 -3.12886 -0.00002 0.00057 -0.00065 -0.00008 -3.12894 D28 -0.00256 0.00000 -0.00014 0.00014 -0.00000 -0.00256 D29 -3.13578 0.00002 -0.00046 0.00072 0.00025 -3.13552 D30 1.17898 -0.00005 0.00135 -0.00029 0.00106 1.18003 D31 -1.30886 -0.00005 0.00305 -0.00056 0.00249 -1.30637 D32 -2.61585 0.00000 0.00230 0.00004 0.00234 -2.61351 D33 -2.99493 -0.00001 0.00202 -0.00021 0.00181 -2.99312 D34 0.80041 -0.00002 0.00372 -0.00048 0.00324 0.80366 D35 -0.50657 0.00004 0.00297 0.00013 0.00309 -0.50348 D36 -0.89729 -0.00003 0.00199 -0.00042 0.00157 -0.89571 D37 2.89806 -0.00003 0.00370 -0.00069 0.00301 2.90107 D38 1.59107 0.00002 0.00294 -0.00008 0.00286 1.59393 D39 -0.02693 -0.00006 0.00014 -0.00098 -0.00084 -0.02777 D40 -2.58539 0.00000 0.00223 -0.00051 0.00171 -2.58369 D41 2.45054 -0.00006 -0.00151 -0.00065 -0.00216 2.44839 D42 -0.10792 0.00001 0.00057 -0.00018 0.00039 -0.10753 D43 0.07658 0.00004 0.00086 0.00022 0.00108 0.07766 D44 2.67567 0.00002 0.00055 0.00042 0.00096 2.67663 D45 -2.40038 -0.00002 0.00028 -0.00029 -0.00001 -2.40039 D46 0.19871 -0.00005 -0.00003 -0.00010 -0.00013 0.19858 D47 -2.89202 0.00006 0.00664 0.00035 0.00698 -2.88504 D48 0.26871 0.00004 0.00693 -0.00040 0.00653 0.27525 D49 -0.26330 -0.00002 0.00423 0.00001 0.00423 -0.25907 D50 2.89743 -0.00004 0.00452 -0.00073 0.00379 2.90122 D51 2.29117 0.00002 0.00746 0.00025 0.00771 2.29888 D52 -0.83129 -0.00000 0.00775 -0.00049 0.00727 -0.82402 D53 0.04447 -0.00003 -0.00957 -0.00046 -0.01003 0.03443 D54 3.08422 -0.00002 -0.00838 0.00004 -0.00835 3.07587 D55 -2.53538 -0.00001 -0.00701 -0.00010 -0.00711 -2.54249 D56 0.50437 -0.00000 -0.00582 0.00040 -0.00542 0.49895 D57 1.20068 -0.00005 -0.01011 -0.00055 -0.01066 1.19002 D58 -2.04276 -0.00005 -0.00892 -0.00005 -0.00897 -2.05173 D59 -0.22809 -0.00000 -0.00146 -0.00084 -0.00230 -0.23040 D60 -2.56669 0.00001 -0.00209 -0.00008 -0.00217 -2.56886 D61 2.27875 0.00002 0.00211 -0.00063 0.00148 2.28023 D62 -0.05985 0.00003 0.00148 0.00013 0.00161 -0.05823 D63 3.13086 -0.00001 -0.00157 0.00052 -0.00104 3.12982 D64 -0.20395 -0.00000 -0.00162 -0.00004 -0.00165 -0.20560 D65 -0.03009 0.00001 -0.00187 0.00127 -0.00059 -0.03067 D66 2.91829 0.00002 -0.00191 0.00071 -0.00120 2.91710 D67 -2.84625 -0.00001 0.00058 -0.00096 -0.00038 -2.84662 D68 0.46497 0.00000 -0.00130 -0.00023 -0.00152 0.46345 D69 0.48480 0.00001 0.00059 -0.00033 0.00027 0.48507 D70 -2.48717 0.00002 -0.00128 0.00041 -0.00087 -2.48805 D71 -0.25003 -0.00003 -0.00251 0.00077 -0.00174 -0.25177 D72 2.71055 -0.00004 -0.00055 0.00004 -0.00051 2.71004 D73 2.78273 0.00003 0.00641 -0.00026 0.00615 2.78888 D74 -0.25396 0.00003 0.00524 -0.00080 0.00443 -0.24953 D75 -0.04925 -0.00006 0.00212 -0.00044 0.00168 -0.04757 D76 3.07449 -0.00006 0.00097 0.00044 0.00142 3.07591 D77 1.28260 0.00006 0.00205 0.00042 0.00247 1.28507 D78 -1.87684 0.00006 0.00090 0.00131 0.00221 -1.87464 D79 -2.66956 -0.00000 0.00261 -0.00059 0.00202 -2.66754 D80 0.45418 -0.00000 0.00146 0.00030 0.00176 0.45594 D81 0.00703 0.00002 0.00066 -0.00034 0.00032 0.00735 D82 3.13952 -0.00000 0.00102 -0.00097 0.00004 3.13957 D83 -3.12176 -0.00000 0.00026 -0.00001 0.00025 -3.12151 D84 0.01073 -0.00002 0.00062 -0.00064 -0.00002 0.01070 D85 -2.95387 -0.00000 0.00077 -0.00005 0.00071 -2.95316 D86 0.18816 -0.00000 0.00082 -0.00006 0.00076 0.18893 D87 0.19720 0.00001 0.00040 0.00060 0.00100 0.19820 D88 -2.94395 0.00001 0.00045 0.00060 0.00105 -2.94290 D89 -3.13219 -0.00000 0.00010 -0.00003 0.00008 -3.13211 D90 0.02182 -0.00000 0.00015 -0.00015 -0.00000 0.02182 D91 0.00896 -0.00000 0.00005 -0.00002 0.00002 0.00899 D92 -3.12021 -0.00001 0.00009 -0.00014 -0.00005 -3.12026 D93 3.13416 0.00000 -0.00007 0.00001 -0.00005 3.13411 D94 -0.00654 0.00001 -0.00022 0.00027 0.00005 -0.00649 D95 -0.00700 0.00000 -0.00001 0.00000 -0.00000 -0.00700 D96 3.13548 0.00001 -0.00016 0.00026 0.00010 3.13558 D97 -0.00476 -0.00000 -0.00000 -0.00002 -0.00002 -0.00478 D98 -3.14014 -0.00000 -0.00002 -0.00002 -0.00004 -3.14018 D99 3.12462 0.00000 -0.00005 0.00010 0.00005 3.12467 D100 -0.01076 0.00000 -0.00007 0.00011 0.00004 -0.01073 D101 -0.00151 0.00000 -0.00007 0.00007 0.00000 -0.00151 D102 -3.13992 0.00000 -0.00018 0.00011 -0.00007 -3.13999 D103 3.13388 0.00000 -0.00006 0.00007 0.00002 3.13390 D104 -0.00452 0.00000 -0.00016 0.00011 -0.00006 -0.00458 D105 0.00345 -0.00000 0.00011 -0.00009 0.00002 0.00346 D106 -3.13991 -0.00000 0.00002 -0.00006 -0.00004 -3.13995 D107 -3.14134 -0.00000 0.00022 -0.00013 0.00009 -3.14125 D108 -0.00151 -0.00000 0.00013 -0.00010 0.00003 -0.00148 D109 0.00087 0.00000 -0.00007 0.00005 -0.00002 0.00085 D110 3.14156 -0.00001 0.00008 -0.00021 -0.00012 3.14144 D111 -3.13895 0.00000 0.00001 0.00002 0.00004 -3.13891 D112 0.00174 -0.00001 0.00017 -0.00023 -0.00006 0.00168 Item Value Threshold Converged? Maximum Force 0.000381 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.031444 0.000006 NO RMS Displacement 0.004479 0.000004 NO Predicted change in Energy=-3.043197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730539 5.240925 7.313497 2 9 0 -1.089005 8.018533 3.906993 3 9 0 3.935025 9.704262 4.044813 4 8 0 3.115124 5.631684 4.848962 5 1 0 3.277176 5.420524 3.907663 6 7 0 5.224365 7.481156 0.926978 7 7 0 4.339623 6.058081 2.430562 8 7 0 4.957767 7.085960 3.060597 9 7 0 2.065814 7.506151 8.471459 10 7 0 -0.543868 9.411261 15.371060 11 6 0 4.523870 6.343873 1.154162 12 6 0 5.475118 7.921411 2.148862 13 6 0 4.960555 7.155235 4.511916 14 6 0 3.561824 6.916790 5.051743 15 6 0 2.450280 8.027847 4.951842 16 6 0 1.090061 7.557214 4.620076 17 6 0 0.147465 8.434438 4.224481 18 6 0 0.391826 9.852841 4.370838 19 6 0 1.681260 10.261733 4.339812 20 6 0 2.690663 9.392164 4.467560 21 6 0 3.119985 7.538683 6.305371 22 6 0 2.338524 6.872858 7.367580 23 6 0 1.069296 5.465270 8.879156 24 6 0 1.345900 6.721071 9.344388 25 6 0 0.941727 7.282884 10.647935 26 6 0 0.409247 6.471375 11.657724 27 6 0 0.023601 7.013828 12.872664 28 6 0 0.172702 8.387697 13.096672 29 6 0 0.710272 9.208230 12.098865 30 6 0 1.090364 8.654678 10.886621 31 6 0 -0.223440 8.954227 14.354265 32 1 0 4.139743 5.708982 0.369121 33 1 0 6.011597 8.819609 2.415247 34 1 0 0.854973 6.505280 4.714900 35 1 0 -0.444325 10.489397 4.655813 36 1 0 3.765266 8.311570 6.709839 37 1 0 0.512196 4.673249 9.357687 38 1 0 0.302224 5.403197 11.505363 39 1 0 -0.386383 6.378402 13.649282 40 1 0 0.826374 10.271681 12.274747 41 1 0 1.507160 9.283688 10.109390 42 1 0 5.358682 8.122118 4.805890 43 1 0 5.603832 6.365938 4.908606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221993 0.000000 3 F 5.955286 5.301090 0.000000 4 O 2.853717 4.925348 4.231404 0.000000 5 H 3.744869 5.080668 4.336125 0.978209 0.000000 6 N 7.616631 7.001993 4.040482 4.821970 4.113664 7 N 5.596259 5.957619 4.008010 2.744061 1.927978 8 N 5.648568 6.176531 2.978286 2.951018 2.513083 9 N 2.566035 5.572233 5.284017 4.211551 5.161925 10 N 9.353554 11.561216 12.183193 11.763842 12.725401 11 C 6.852488 6.472012 4.471557 4.017876 3.160473 12 C 6.919561 6.796188 3.024082 4.254757 3.765470 13 C 4.684703 6.140716 2.787011 2.416697 2.491607 14 C 3.358222 4.914724 2.987171 1.375557 1.904929 15 C 3.723221 3.690303 2.416099 2.488815 2.927832 16 C 3.609698 2.338725 3.610341 2.803735 3.139498 17 C 4.716638 1.342622 3.998793 4.129456 4.356506 18 C 5.632155 2.402645 3.561268 5.046100 5.308975 19 C 5.835559 3.590774 2.340353 4.873659 5.115760 20 C 5.123864 4.060418 1.350761 3.803530 4.053566 21 C 2.868200 4.868067 3.234833 2.399540 3.203171 22 C 1.742349 5.003618 4.648272 2.913255 3.867992 23 C 1.714311 5.991646 7.039341 4.522783 5.439896 24 C 2.542302 6.097330 6.609727 4.952350 5.914324 25 C 3.988771 7.078514 7.643567 6.409228 7.372514 26 C 4.704480 8.044395 8.991056 7.374693 8.330231 27 C 6.079570 9.090137 10.023404 8.709055 9.669313 28 C 6.765660 9.283232 9.890630 9.180315 10.142966 29 C 6.299223 8.471101 8.689811 8.434221 9.382510 30 C 4.983047 7.339587 7.483585 7.049218 7.996733 31 C 8.196283 10.524743 11.141821 10.608302 11.570343 32 H 7.365303 6.722378 5.432760 4.596171 3.653561 33 H 7.424775 7.299698 2.783927 4.947261 4.610655 34 H 3.019589 2.592624 4.491016 2.426814 2.774057 35 H 6.272143 2.661112 4.490931 6.025310 6.332675 36 H 3.732744 5.613000 3.011772 3.326760 4.055682 37 H 2.446493 6.592786 8.077962 5.293622 6.156808 38 H 4.431496 8.155411 9.346454 7.229958 8.159392 39 H 6.776237 9.904338 11.044534 9.500725 10.451714 40 H 7.123204 8.874947 8.815752 9.050427 9.977387 41 H 4.920452 6.841814 6.546029 6.602634 7.517872 42 H 5.268092 6.510870 2.260358 3.352263 3.526767 43 H 4.695907 6.966230 3.830856 2.595449 2.703520 6 7 8 9 10 6 N 0.000000 7 N 2.251372 0.000000 8 N 2.186225 1.354837 0.000000 9 N 8.179014 6.615100 6.149584 0.000000 10 N 15.672566 14.231964 13.682928 7.618686 0.000000 11 C 1.354887 1.320917 2.091280 7.806137 15.401657 12 C 1.322763 2.200160 1.340481 7.195209 14.603916 13 C 3.609376 2.433380 1.452974 4.917383 12.381815 14 C 4.482883 2.865823 2.437610 3.778869 11.382768 15 C 4.918734 3.715703 3.278941 3.578783 10.928809 16 C 5.544117 4.195357 4.196810 3.973393 11.031358 17 C 6.128392 5.141927 5.129525 4.751695 11.210635 18 C 6.390500 5.809473 5.497289 5.012414 11.048774 19 C 5.650897 5.327553 4.738926 4.981127 11.285519 20 C 4.754715 4.240818 3.526738 4.469753 11.373165 21 C 5.775710 4.323637 3.756456 2.409206 9.955757 22 C 7.083745 5.389100 5.045389 1.301530 8.877352 23 C 9.195951 7.254710 7.183486 2.307479 7.766465 24 C 9.299086 7.563262 7.257049 1.377182 6.865065 25 C 10.624372 8.976138 8.586912 2.459769 5.389332 26 C 11.804826 10.037888 9.745633 3.737280 4.831172 27 C 13.037091 11.339268 10.983072 4.876845 3.508802 28 C 13.207671 11.685729 11.194382 5.074800 2.594994 29 C 12.172546 10.796838 10.209581 4.229969 3.510178 30 C 10.847193 9.423637 8.869292 2.846686 4.832528 31 C 14.565045 13.091367 12.565121 6.476496 1.159926 32 H 2.151327 2.100324 3.131976 8.554465 16.146246 33 H 2.150846 3.228277 2.128984 7.346569 14.531939 34 H 5.864493 4.190581 4.461707 4.071808 11.133518 35 H 7.422113 6.890171 6.581086 5.455247 10.769810 36 H 6.021630 4.870349 4.030030 2.576848 9.736258 37 H 10.058117 8.034427 8.076981 3.350292 7.728175 38 H 11.851059 9.953968 9.788762 4.091117 5.632412 39 H 13.948246 12.177742 11.881954 5.839087 3.491068 40 H 12.486041 11.269664 10.588569 4.863061 3.493571 41 H 10.068933 8.797260 8.149981 2.480836 5.648731 42 H 3.933806 3.307705 2.068914 4.965763 12.170654 43 H 4.152236 2.798876 2.085898 5.148939 12.511241 11 12 13 14 15 11 C 0.000000 12 C 2.093545 0.000000 13 C 3.481883 2.536892 0.000000 14 C 4.055232 3.618933 1.518129 0.000000 15 C 4.643051 4.125248 2.693783 1.574789 0.000000 16 C 5.027505 5.046609 3.892815 2.589613 1.477078 17 C 5.740231 5.740669 4.988468 3.826940 2.448944 18 C 6.303464 5.874305 5.307567 4.374120 2.811655 19 C 5.794690 4.966963 4.520367 3.902821 2.440536 20 C 4.861207 3.910583 3.187197 2.688433 1.467540 21 C 5.471144 4.792671 2.598309 1.467500 1.587397 22 C 6.607732 6.178405 3.887106 2.619445 2.679977 23 C 8.507735 8.410752 6.088568 4.792566 4.888529 24 C 8.793269 8.382532 6.050373 4.834814 4.713998 25 C 10.190447 9.653682 7.336075 6.190016 5.939375 26 C 11.281454 10.871252 8.499685 7.333221 7.180340 27 C 12.570782 12.064107 9.710593 8.584593 8.346043 28 C 12.873750 12.173232 9.906591 8.852717 8.464934 29 C 11.938785 11.106854 8.935407 7.940024 7.449890 30 C 10.575894 9.803681 7.606811 6.570705 6.120775 31 C 14.268623 13.509705 11.268629 10.247745 9.818987 32 H 1.080245 3.137762 4.464093 4.870291 5.406732 33 H 3.151657 1.079598 2.875908 4.071022 4.443443 34 H 5.115244 5.471354 4.161664 2.758595 2.217962 35 H 7.357302 6.922366 6.352170 5.382334 3.811246 36 H 5.942462 4.886545 2.756209 2.176254 2.213649 37 H 9.283444 9.335325 7.030622 5.733660 5.866938 38 H 11.218491 10.983822 8.583588 7.386824 7.379131 39 H 13.425342 12.999912 10.615304 9.476068 9.295848 40 H 12.359878 11.387192 9.330876 8.420794 7.829228 41 H 9.896422 8.998360 6.912884 5.950096 5.391374 42 H 4.146587 2.667140 1.086181 2.177604 2.913588 43 H 3.906745 3.170528 1.092776 2.119839 3.564927 16 17 18 19 20 16 C 0.000000 17 C 1.347036 0.000000 18 C 2.412376 1.446720 0.000000 19 C 2.782533 2.388480 1.353069 0.000000 20 C 2.439720 2.728403 2.346536 1.338419 0.000000 21 C 2.638400 3.737427 4.067014 3.653540 2.645233 22 C 3.094476 4.137432 4.652999 4.591715 3.857592 23 C 4.745147 5.597475 6.327296 6.632209 6.124664 24 C 4.804551 5.530399 5.954363 6.139588 5.720715 25 C 6.035920 6.574016 6.805073 7.015188 6.760538 26 C 7.153394 7.692545 8.033264 8.338865 8.089149 27 C 8.338933 8.764961 8.970877 9.279347 9.133208 28 C 8.566442 8.872350 8.850698 9.081320 9.044925 29 C 7.668270 7.932302 7.761400 7.890221 7.886229 30 C 6.361919 6.732137 6.661755 6.767015 6.656515 31 C 9.921258 10.149890 10.042653 10.277486 10.316527 32 H 5.548616 6.183057 6.872568 6.522121 5.697618 33 H 5.538631 6.148962 6.039349 4.953331 3.945682 34 H 1.082046 2.112517 3.396918 3.864503 3.430020 35 H 3.309579 2.181540 1.088835 2.160972 3.326787 36 H 3.477482 4.390966 4.384808 3.709885 2.711138 37 H 5.576390 6.374117 7.191059 7.601114 7.136331 38 H 7.257248 7.888194 8.408853 8.766541 8.434879 39 H 9.224751 9.661219 9.938152 10.296681 10.141745 40 H 8.125998 8.285117 7.926919 7.980860 8.074733 41 H 5.769510 6.099356 5.873575 5.854478 5.765648 42 H 4.309846 5.252844 5.277721 4.280025 2.974191 43 H 4.677234 5.875258 6.293862 5.557635 4.223637 21 22 23 24 25 21 C 0.000000 22 C 1.477258 0.000000 23 C 3.889567 2.424275 0.000000 24 C 3.612685 2.217231 1.367475 0.000000 25 C 4.864987 3.588857 2.539404 1.475880 0.000000 26 C 6.093844 4.721085 3.027929 2.508225 1.400627 27 C 7.279589 5.973667 4.409039 3.779274 2.421728 28 C 7.451784 6.309360 5.208830 4.270090 2.794339 29 C 6.492972 5.521796 4.950270 3.765252 2.421927 30 C 5.133484 4.137201 3.768645 2.486487 1.400316 31 C 8.829890 7.727194 6.619729 5.705144 4.229407 32 H 6.294980 7.319660 9.050288 9.454380 10.879268 33 H 5.013507 6.465825 8.801139 8.613105 9.789905 34 H 2.954285 3.061495 4.297509 4.660444 5.984404 35 H 4.912440 5.308228 6.735691 6.275980 6.936022 36 H 1.085051 2.130283 4.480582 3.914572 4.953703 37 H 4.932333 3.483430 1.080115 2.211066 2.942691 38 H 6.288084 4.840214 2.736644 2.737858 2.162723 39 H 8.220334 6.865085 5.070199 4.652992 3.404416 40 H 6.954379 6.157831 5.889876 4.632898 3.404810 41 H 4.485177 3.744434 4.035532 2.679223 2.147781 42 H 2.756920 4.152621 6.484533 6.217984 7.371791 43 H 3.081521 4.118950 6.094135 6.158917 7.450899 26 27 28 29 30 26 C 0.000000 27 C 1.385301 0.000000 28 C 2.408074 1.399974 0.000000 29 C 2.788476 2.426042 1.399241 0.000000 30 C 2.413573 2.788322 2.407844 1.385794 0.000000 31 C 3.719701 2.453837 1.435069 2.454214 3.720264 32 H 11.913454 13.228145 13.597922 12.711919 11.339913 33 H 11.060014 12.185012 12.180808 11.046607 9.798464 34 H 6.957200 8.215772 8.617604 7.864465 6.539530 35 H 8.117872 8.933934 8.720435 7.640256 6.674162 36 H 6.255458 7.325613 7.328299 6.259281 4.971754 37 H 2.921305 4.251129 5.281325 5.302767 4.303916 38 H 1.084284 2.131027 3.384713 3.872599 3.402372 39 H 2.146619 1.083969 2.157596 3.407987 3.872275 40 H 3.872601 3.408159 2.156906 1.084132 2.147390 41 H 3.392913 3.871549 3.392261 2.144466 1.083263 42 H 8.612172 9.734693 9.782740 8.716355 7.448319 43 H 8.517360 9.746022 10.031406 9.150157 7.832393 31 32 33 34 35 31 C 0.000000 32 H 15.005106 0.000000 33 H 13.469742 4.167310 0.000000 34 H 10.003883 5.505415 6.102073 0.000000 35 H 9.821686 7.889345 7.034718 4.191045 0.000000 36 H 8.646389 6.864284 4.873153 3.963871 5.165521 37 H 6.620704 9.748135 9.779222 5.002929 7.539902 38 H 4.582835 11.782866 11.264946 6.901486 8.564059 39 H 2.675523 14.046231 13.156640 9.021100 9.888687 40 H 2.676226 13.173480 11.234091 8.446176 7.727240 41 H 4.595920 10.704291 8.927774 6.102902 5.916378 42 H 11.091617 5.195570 2.574483 4.786005 6.269085 43 H 11.396350 4.814776 3.521876 4.754850 7.324412 36 37 38 39 40 36 H 0.000000 37 H 5.552562 0.000000 38 H 6.591536 2.278031 0.000000 39 H 8.314397 4.704549 2.453893 0.000000 40 H 6.591459 6.320632 4.956694 4.303225 0.000000 41 H 4.195356 4.776102 4.296373 4.955504 2.475555 42 H 2.489957 7.490126 8.822882 10.688868 8.997015 43 H 3.226491 6.970242 8.517694 10.596331 9.609316 41 42 43 41 H 0.000000 42 H 6.656620 0.000000 43 H 7.234925 1.776180 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): 0.3260998 0.0643759 0.0619637 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 2864.0429387639 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 = 2864.0087852575 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.001955 0.000632 -0.000516 Rot= 1.000000 -0.000024 0.000043 -0.000007 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 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3061 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2636 618. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458185 A.U. after 11 cycles NFock= 11 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 -0.000045223 -0.000095381 0.000004114 2 9 -0.000313020 -0.000187788 -0.000044245 3 9 -0.000318125 -0.000077976 0.000137074 4 8 -0.000016427 -0.000028599 -0.000179838 5 1 -0.000002102 0.000014086 0.000190420 6 7 0.000078264 0.000134518 -0.000596893 7 7 0.000007506 0.000029891 0.000235432 8 7 0.000198686 -0.000193276 -0.000467248 9 7 -0.000034894 0.000069243 0.000183701 10 7 -0.000023852 0.000059727 0.000058795 11 6 0.000056336 0.000071090 0.000337658 12 6 -0.000245463 -0.000115474 0.000471093 13 6 -0.000337311 0.000096816 -0.000002958 14 6 0.000404799 -0.000109240 -0.000061852 15 6 -0.000106884 0.000108938 0.000345867 16 6 -0.000137141 0.000116331 -0.000068208 17 6 0.000508212 0.000103920 0.000085873 18 6 -0.000185346 0.000033558 -0.000053536 19 6 -0.000024953 0.000082411 -0.000003621 20 6 0.000411736 0.000009933 -0.000132495 21 6 -0.000216149 -0.000068463 -0.000133619 22 6 0.000011005 -0.000144215 -0.000017736 23 6 0.000040715 0.000123459 -0.000056656 24 6 0.000071430 0.000044368 -0.000035157 25 6 0.000004704 0.000177748 0.000000572 26 6 0.000064756 -0.000035735 -0.000145903 27 6 -0.000056040 0.000170722 0.000208640 28 6 0.000025902 -0.000125805 -0.000156787 29 6 -0.000066393 0.000150748 0.000213968 30 6 0.000008633 -0.000334033 -0.000135699 31 6 0.000005626 -0.000055468 0.000024490 32 1 0.000013495 0.000023001 0.000001246 33 1 0.000023254 -0.000028655 -0.000005335 34 1 -0.000000258 -0.000006934 -0.000040353 35 1 0.000069784 0.000001610 0.000010734 36 1 0.000007720 0.000038378 -0.000043914 37 1 0.000035714 -0.000036643 -0.000069482 38 1 -0.000005081 0.000017844 0.000013542 39 1 0.000011853 0.000009114 -0.000028480 40 1 -0.000001727 -0.000050645 -0.000020274 41 1 -0.000000282 0.000027546 -0.000012878 42 1 0.000041595 -0.000014074 0.000002615 43 1 0.000034948 -0.000006596 -0.000012665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596893 RMS 0.000154040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360219 RMS 0.000074117 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= -3.23D-06 DEPred=-3.04D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 5.0454D-01 9.6104D-02 Trust test= 1.06D+00 RLast= 3.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00567 0.01053 0.01090 0.01123 Eigenvalues --- 0.01451 0.01523 0.01633 0.01683 0.01707 Eigenvalues --- 0.01787 0.01812 0.01837 0.01920 0.02076 Eigenvalues --- 0.02098 0.02106 0.02133 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02288 0.02375 0.02386 0.02472 0.02488 Eigenvalues --- 0.02525 0.02548 0.02676 0.02770 0.02943 Eigenvalues --- 0.03703 0.04649 0.05231 0.05698 0.06569 Eigenvalues --- 0.06804 0.09131 0.09333 0.10779 0.12563 Eigenvalues --- 0.12805 0.15805 0.15868 0.15975 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16011 0.16146 Eigenvalues --- 0.16627 0.17552 0.17946 0.20359 0.20895 Eigenvalues --- 0.21996 0.22748 0.22948 0.23235 0.23363 Eigenvalues --- 0.23860 0.24073 0.24229 0.24373 0.24634 Eigenvalues --- 0.24910 0.24990 0.25000 0.25642 0.26031 Eigenvalues --- 0.29242 0.30057 0.30571 0.31071 0.32857 Eigenvalues --- 0.33201 0.33413 0.34252 0.34555 0.34997 Eigenvalues --- 0.35035 0.35160 0.35257 0.35329 0.35383 Eigenvalues --- 0.35426 0.35453 0.35583 0.35711 0.35732 Eigenvalues --- 0.35920 0.35969 0.36275 0.38418 0.40467 Eigenvalues --- 0.41944 0.42550 0.42615 0.45808 0.46406 Eigenvalues --- 0.46816 0.47813 0.48010 0.49329 0.49485 Eigenvalues --- 0.50206 0.51135 0.52009 0.53033 0.54205 Eigenvalues --- 0.55018 0.56790 0.57644 0.58902 0.61901 Eigenvalues --- 0.63954 0.70545 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.36388914D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47661 -0.35630 -0.10670 0.09904 -0.18089 RFO-DIIS coefs: -0.01827 -0.00349 0.14406 -0.01709 -0.03697 Iteration 1 RMS(Cart)= 0.00256502 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00030 -0.00015 0.00015 3.29272 R2 3.23958 -0.00005 -0.00016 -0.00003 -0.00019 3.23939 R3 2.53719 0.00036 -0.00016 0.00044 0.00027 2.53746 R4 2.55257 -0.00035 0.00028 -0.00042 -0.00014 2.55243 R5 1.84855 -0.00019 -0.00047 0.00004 -0.00043 1.84812 R6 2.59943 0.00002 0.00016 -0.00011 0.00006 2.59948 R7 2.56036 0.00010 0.00032 -0.00000 0.00032 2.56068 R8 2.49966 0.00025 0.00011 0.00025 0.00036 2.50002 R9 2.56027 -0.00031 0.00010 -0.00029 -0.00019 2.56008 R10 2.49617 -0.00000 -0.00016 0.00006 -0.00010 2.49607 R11 2.53314 -0.00022 -0.00005 -0.00024 -0.00029 2.53286 R12 2.74572 0.00003 0.00006 -0.00001 0.00005 2.74577 R13 2.45954 0.00014 0.00005 0.00008 0.00013 2.45967 R14 2.60250 -0.00013 0.00036 -0.00028 0.00008 2.60258 R15 2.19194 0.00008 0.00012 -0.00003 0.00009 2.19203 R16 2.04137 -0.00002 -0.00011 0.00005 -0.00006 2.04131 R17 2.04014 -0.00002 -0.00013 0.00005 -0.00008 2.04007 R18 2.86885 -0.00011 0.00026 -0.00032 -0.00007 2.86878 R19 2.05258 0.00000 -0.00017 0.00003 -0.00015 2.05244 R20 2.06505 0.00002 -0.00036 0.00022 -0.00014 2.06490 R21 2.97592 0.00016 0.00034 0.00084 0.00118 2.97710 R22 2.77317 0.00002 -0.00027 0.00006 -0.00021 2.77297 R23 2.79127 -0.00001 -0.00054 0.00007 -0.00046 2.79081 R24 2.77325 0.00002 -0.00020 0.00016 -0.00004 2.77321 R25 2.99975 -0.00009 -0.00039 -0.00031 -0.00071 2.99904 R26 2.54553 -0.00013 0.00019 -0.00019 -0.00000 2.54553 R27 2.04477 0.00000 -0.00006 0.00005 -0.00001 2.04476 R28 2.73391 0.00003 -0.00007 -0.00009 -0.00017 2.73374 R29 2.55693 0.00006 0.00032 0.00003 0.00035 2.55728 R30 2.05760 -0.00005 -0.00004 -0.00004 -0.00008 2.05752 R31 2.52924 0.00012 -0.00008 0.00022 0.00014 2.52939 R32 2.79161 0.00000 0.00015 -0.00006 0.00008 2.79170 R33 2.05045 0.00002 -0.00016 0.00012 -0.00004 2.05041 R34 2.58415 0.00003 -0.00002 0.00001 -0.00001 2.58415 R35 2.04112 -0.00002 -0.00013 0.00004 -0.00008 2.04104 R36 2.78901 0.00004 0.00002 0.00003 0.00005 2.78906 R37 2.64680 -0.00001 0.00019 -0.00011 0.00008 2.64688 R38 2.64621 -0.00019 0.00035 -0.00040 -0.00005 2.64616 R39 2.61784 0.00017 -0.00012 0.00025 0.00013 2.61796 R40 2.04900 -0.00002 -0.00021 0.00008 -0.00013 2.04887 R41 2.64557 -0.00013 0.00023 -0.00027 -0.00003 2.64554 R42 2.04840 -0.00003 -0.00012 0.00001 -0.00011 2.04829 R43 2.64418 -0.00005 0.00019 -0.00015 0.00004 2.64422 R44 2.71189 0.00008 -0.00031 0.00027 -0.00004 2.71185 R45 2.61877 0.00019 -0.00022 0.00031 0.00009 2.61886 R46 2.04871 -0.00005 -0.00009 -0.00004 -0.00012 2.04859 R47 2.04707 0.00003 -0.00015 0.00011 -0.00003 2.04704 A1 1.55447 -0.00010 0.00028 -0.00030 -0.00002 1.55445 A2 1.86474 0.00003 -0.00010 0.00037 0.00027 1.86501 A3 1.79517 -0.00036 0.00008 -0.00050 -0.00042 1.79475 A4 1.79422 -0.00013 0.00007 -0.00024 -0.00017 1.79405 A5 1.90990 0.00016 0.00011 0.00014 0.00025 1.91015 A6 2.09618 -0.00012 -0.00045 0.00009 -0.00036 2.09582 A7 2.27697 -0.00004 0.00034 -0.00026 0.00008 2.27705 A8 1.94953 -0.00005 -0.00007 -0.00005 -0.00012 1.94941 A9 1.99957 0.00022 -0.00012 0.00039 0.00027 1.99983 A10 2.15955 -0.00013 0.00024 -0.00035 -0.00011 2.15944 A11 2.12407 -0.00009 -0.00012 -0.00004 -0.00016 2.12391 A12 1.92590 0.00010 -0.00014 0.00021 0.00007 1.92597 A13 2.21309 -0.00005 0.00042 -0.00025 0.00017 2.21326 A14 2.14419 -0.00005 -0.00028 0.00004 -0.00024 2.14395 A15 1.92402 0.00005 -0.00019 0.00021 0.00001 1.92404 A16 1.88966 0.00001 0.00039 -0.00012 0.00027 1.88993 A17 1.90635 -0.00007 0.00020 -0.00036 -0.00016 1.90619 A18 1.96198 -0.00001 0.00044 -0.00011 0.00033 1.96231 A19 1.87532 0.00003 -0.00068 0.00046 -0.00022 1.87510 A20 1.90598 -0.00001 -0.00016 -0.00009 -0.00025 1.90572 A21 1.97525 -0.00002 -0.00003 0.00006 0.00003 1.97528 A22 2.00487 0.00006 -0.00055 0.00028 -0.00028 2.00459 A23 2.00873 -0.00002 0.00007 -0.00023 -0.00016 2.00857 A24 2.11408 -0.00003 0.00012 -0.00002 0.00010 2.11418 A25 2.11135 0.00007 0.00052 0.00009 0.00061 2.11196 A26 2.02578 0.00006 -0.00031 -0.00021 -0.00052 2.02526 A27 2.16666 -0.00003 -0.00100 0.00028 -0.00073 2.16593 A28 1.95297 -0.00004 0.00019 -0.00010 0.00009 1.95306 A29 2.07355 0.00004 0.00052 0.00036 0.00087 2.07443 A30 2.09296 0.00001 0.00063 -0.00021 0.00042 2.09337 A31 2.09770 0.00003 0.00045 -0.00009 0.00037 2.09807 A32 2.08306 -0.00001 -0.00023 0.00013 -0.00010 2.08296 A33 2.10227 -0.00003 -0.00022 -0.00003 -0.00026 2.10202 A34 2.10848 -0.00014 0.00010 -0.00042 -0.00032 2.10815 A35 2.07508 0.00006 0.00033 0.00000 0.00033 2.07542 A36 2.08355 0.00008 -0.00043 0.00037 -0.00006 2.08349 A37 2.04308 -0.00007 0.00001 0.00005 0.00006 2.04314 A38 2.06003 0.00008 -0.00005 0.00017 0.00013 2.06015 A39 2.16657 -0.00002 0.00012 -0.00032 -0.00020 2.16637 A40 2.11786 -0.00002 -0.00012 -0.00015 -0.00026 2.11760 A41 2.05893 -0.00001 -0.00063 0.00024 -0.00039 2.05854 A42 2.11155 -0.00000 0.00015 -0.00029 -0.00014 2.11141 A43 2.10827 0.00002 0.00050 0.00008 0.00059 2.10885 A44 2.19262 0.00003 -0.00017 0.00024 0.00007 2.19268 A45 2.02778 -0.00007 -0.00046 -0.00003 -0.00049 2.02729 A46 2.12801 0.00004 -0.00004 0.00018 0.00013 2.12814 A47 1.92756 -0.00010 0.00010 -0.00047 -0.00038 1.92718 A48 1.94723 0.00002 0.00032 -0.00017 0.00015 1.94738 A49 1.99210 0.00007 -0.00023 0.00024 0.00002 1.99212 A50 2.19497 0.00002 -0.00023 0.00014 -0.00008 2.19488 A51 2.09599 -0.00009 0.00045 -0.00037 0.00007 2.09606 A52 1.93143 0.00012 -0.00022 0.00031 0.00009 1.93152 A53 2.10320 -0.00014 0.00021 -0.00047 -0.00026 2.10294 A54 2.24848 0.00002 0.00001 0.00016 0.00018 2.24866 A55 1.99720 -0.00004 0.00023 -0.00020 0.00003 1.99724 A56 2.07829 -0.00002 0.00011 -0.00007 0.00004 2.07834 A57 2.20765 0.00006 -0.00035 0.00026 -0.00008 2.20757 A58 2.11803 0.00005 -0.00030 0.00023 -0.00006 2.11797 A59 2.08793 -0.00001 0.00010 -0.00005 0.00004 2.08797 A60 2.07722 -0.00004 0.00020 -0.00018 0.00002 2.07724 A61 2.10744 0.00002 -0.00012 0.00008 -0.00003 2.10741 A62 2.10250 0.00000 0.00020 -0.00007 0.00013 2.10263 A63 2.07319 -0.00002 -0.00008 -0.00001 -0.00010 2.07309 A64 2.08858 -0.00001 -0.00022 0.00010 -0.00012 2.08846 A65 2.09913 -0.00001 -0.00016 0.00003 -0.00013 2.09900 A66 2.09545 0.00001 0.00038 -0.00013 0.00025 2.09570 A67 2.09704 0.00000 0.00046 -0.00020 0.00026 2.09730 A68 2.09236 0.00000 -0.00024 0.00014 -0.00010 2.09226 A69 2.09378 -0.00000 -0.00022 0.00006 -0.00016 2.09362 A70 2.08855 -0.00002 -0.00033 0.00008 -0.00025 2.08830 A71 2.09518 0.00003 0.00037 -0.00008 0.00028 2.09546 A72 2.09945 -0.00000 -0.00003 0.00000 -0.00003 2.09942 A73 2.10750 0.00005 0.00001 0.00011 0.00012 2.10762 A74 2.07988 -0.00001 0.00023 -0.00010 0.00013 2.08001 A75 2.09581 -0.00004 -0.00025 -0.00001 -0.00026 2.09555 A76 3.14076 0.00007 0.00074 -0.00015 0.00059 3.14135 A77 3.14163 -0.00002 0.00020 -0.00115 -0.00095 3.14068 D1 0.00643 0.00000 0.00082 -0.00045 0.00037 0.00680 D2 3.13085 0.00001 0.00025 0.00017 0.00042 3.13127 D3 -0.00748 -0.00000 -0.00079 0.00045 -0.00034 -0.00781 D4 3.12261 0.00000 -0.00028 0.00025 -0.00004 3.12257 D5 -0.85874 0.00004 0.00225 0.00031 0.00255 -0.85619 D6 1.67038 0.00005 0.00164 0.00074 0.00238 1.67277 D7 2.89478 -0.00003 0.00126 0.00038 0.00164 2.89642 D8 -0.00766 0.00000 -0.00005 0.00034 0.00028 -0.00737 D9 3.13468 -0.00000 -0.00011 -0.00010 -0.00021 3.13447 D10 0.00600 0.00000 0.00015 0.00001 0.00015 0.00615 D11 -3.13192 -0.00002 -0.00097 0.00024 -0.00073 -3.13265 D12 -0.00188 0.00001 0.00014 0.00050 0.00065 -0.00124 D13 3.12332 -0.00002 0.00049 -0.00092 -0.00043 3.12289 D14 0.00602 -0.00001 -0.00006 -0.00053 -0.00058 0.00544 D15 -3.13630 -0.00000 -0.00000 -0.00010 -0.00010 -3.13640 D16 -0.00277 -0.00001 -0.00019 -0.00033 -0.00052 -0.00330 D17 3.13532 0.00001 0.00088 -0.00056 0.00032 3.13564 D18 -3.12574 0.00002 -0.00057 0.00128 0.00071 -3.12503 D19 0.01236 0.00004 0.00050 0.00106 0.00155 0.01391 D20 -0.83024 -0.00001 -0.00342 0.00006 -0.00336 -0.83360 D21 -2.98299 -0.00003 -0.00410 0.00014 -0.00396 -2.98695 D22 1.22647 0.00001 -0.00425 0.00052 -0.00372 1.22275 D23 2.29105 -0.00004 -0.00300 -0.00170 -0.00470 2.28634 D24 0.13829 -0.00007 -0.00368 -0.00162 -0.00530 0.13299 D25 -1.93543 -0.00002 -0.00383 -0.00124 -0.00506 -1.94049 D26 -0.00346 -0.00001 -0.00060 0.00031 -0.00029 -0.00375 D27 -3.12894 -0.00001 -0.00007 -0.00027 -0.00034 -3.12928 D28 -0.00256 0.00001 -0.00003 0.00005 0.00002 -0.00254 D29 -3.13552 0.00002 0.00015 0.00023 0.00038 -3.13515 D30 1.18003 -0.00005 -0.00049 0.00003 -0.00046 1.17958 D31 -1.30637 -0.00009 0.00043 -0.00056 -0.00013 -1.30650 D32 -2.61351 -0.00001 0.00037 -0.00017 0.00020 -2.61331 D33 -2.99312 -0.00001 0.00017 -0.00005 0.00012 -2.99300 D34 0.80366 -0.00005 0.00109 -0.00063 0.00045 0.80411 D35 -0.50348 0.00003 0.00102 -0.00024 0.00078 -0.50270 D36 -0.89571 -0.00001 -0.00021 0.00007 -0.00014 -0.89585 D37 2.90107 -0.00005 0.00071 -0.00051 0.00019 2.90126 D38 1.59393 0.00003 0.00064 -0.00012 0.00052 1.59445 D39 -0.02777 -0.00009 -0.00056 -0.00103 -0.00159 -0.02936 D40 -2.58369 -0.00004 0.00155 -0.00094 0.00061 -2.58308 D41 2.44839 -0.00007 -0.00131 -0.00051 -0.00182 2.44657 D42 -0.10753 -0.00003 0.00080 -0.00042 0.00038 -0.10715 D43 0.07766 0.00003 0.00090 0.00008 0.00097 0.07864 D44 2.67663 -0.00000 0.00030 0.00010 0.00040 2.67703 D45 -2.40039 -0.00000 0.00005 0.00017 0.00023 -2.40016 D46 0.19858 -0.00004 -0.00054 0.00019 -0.00035 0.19823 D47 -2.88504 0.00003 0.00386 0.00007 0.00392 -2.88112 D48 0.27525 0.00002 0.00349 -0.00040 0.00310 0.27834 D49 -0.25907 -0.00001 0.00162 0.00012 0.00174 -0.25732 D50 2.90122 -0.00003 0.00126 -0.00034 0.00092 2.90214 D51 2.29888 0.00000 0.00393 0.00012 0.00406 2.30294 D52 -0.82402 -0.00001 0.00357 -0.00034 0.00324 -0.82079 D53 0.03443 -0.00002 -0.00510 -0.00021 -0.00531 0.02912 D54 3.07587 -0.00002 -0.00481 0.00018 -0.00462 3.07125 D55 -2.54249 -0.00000 -0.00295 -0.00009 -0.00303 -2.54552 D56 0.49895 -0.00000 -0.00265 0.00031 -0.00234 0.49661 D57 1.19002 -0.00003 -0.00524 -0.00031 -0.00555 1.18447 D58 -2.05173 -0.00003 -0.00495 0.00009 -0.00485 -2.05658 D59 -0.23040 -0.00001 -0.00066 -0.00091 -0.00157 -0.23197 D60 -2.56886 0.00002 -0.00125 -0.00025 -0.00150 -2.57036 D61 2.28023 -0.00001 0.00169 -0.00085 0.00084 2.28107 D62 -0.05823 0.00003 0.00109 -0.00018 0.00092 -0.05732 D63 3.12982 0.00001 -0.00084 0.00037 -0.00047 3.12935 D64 -0.20560 0.00000 -0.00083 0.00009 -0.00074 -0.20633 D65 -0.03067 0.00002 -0.00048 0.00084 0.00037 -0.03031 D66 2.91710 0.00002 -0.00047 0.00056 0.00010 2.91720 D67 -2.84662 -0.00004 0.00086 -0.00103 -0.00017 -2.84680 D68 0.46345 0.00000 0.00037 -0.00045 -0.00007 0.46337 D69 0.48507 -0.00001 0.00087 -0.00071 0.00016 0.48523 D70 -2.48805 0.00003 0.00038 -0.00012 0.00026 -2.48779 D71 -0.25177 0.00002 -0.00204 0.00123 -0.00082 -0.25258 D72 2.71004 -0.00001 -0.00154 0.00065 -0.00089 2.70915 D73 2.78888 0.00000 0.00321 -0.00056 0.00266 2.79153 D74 -0.24953 -0.00000 0.00295 -0.00100 0.00196 -0.24757 D75 -0.04757 -0.00007 0.00001 -0.00036 -0.00035 -0.04792 D76 3.07591 -0.00006 -0.00059 0.00030 -0.00029 3.07561 D77 1.28507 0.00007 0.00027 0.00039 0.00065 1.28573 D78 -1.87464 0.00008 -0.00033 0.00104 0.00071 -1.87393 D79 -2.66754 -0.00001 0.00078 -0.00041 0.00037 -2.66717 D80 0.45594 -0.00001 0.00018 0.00025 0.00043 0.45636 D81 0.00735 -0.00000 0.00064 -0.00038 0.00026 0.00761 D82 3.13957 -0.00001 0.00045 -0.00058 -0.00013 3.13944 D83 -3.12151 -0.00000 0.00008 -0.00015 -0.00007 -3.12158 D84 0.01070 -0.00002 -0.00011 -0.00035 -0.00046 0.01024 D85 -2.95316 -0.00000 0.00028 0.00011 0.00039 -2.95277 D86 0.18893 -0.00000 0.00029 0.00013 0.00042 0.18934 D87 0.19820 0.00001 0.00048 0.00031 0.00079 0.19899 D88 -2.94290 0.00001 0.00049 0.00033 0.00082 -2.94207 D89 -3.13211 0.00000 -0.00001 0.00004 0.00003 -3.13208 D90 0.02182 -0.00000 -0.00011 0.00004 -0.00007 0.02175 D91 0.00899 0.00000 -0.00002 0.00002 -0.00000 0.00899 D92 -3.12026 -0.00000 -0.00012 0.00002 -0.00010 -3.12036 D93 3.13411 -0.00000 0.00003 -0.00006 -0.00002 3.13408 D94 -0.00649 0.00000 0.00011 0.00001 0.00012 -0.00637 D95 -0.00700 -0.00000 0.00004 -0.00004 0.00001 -0.00700 D96 3.13558 0.00000 0.00012 0.00003 0.00015 3.13573 D97 -0.00478 -0.00000 -0.00001 -0.00003 -0.00004 -0.00482 D98 -3.14018 -0.00000 -0.00004 0.00002 -0.00002 -3.14020 D99 3.12467 0.00000 0.00009 -0.00003 0.00006 3.12473 D100 -0.01073 0.00000 0.00006 0.00002 0.00008 -0.01065 D101 -0.00151 0.00000 0.00003 0.00005 0.00007 -0.00144 D102 -3.13999 0.00000 -0.00004 0.00014 0.00011 -3.13988 D103 3.13390 0.00000 0.00005 0.00000 0.00005 3.13395 D104 -0.00458 0.00000 -0.00001 0.00010 0.00009 -0.00449 D105 0.00346 -0.00000 -0.00000 -0.00006 -0.00007 0.00340 D106 -3.13995 -0.00000 -0.00005 0.00000 -0.00005 -3.14000 D107 -3.14125 -0.00000 0.00006 -0.00016 -0.00010 -3.14134 D108 -0.00148 -0.00000 0.00001 -0.00009 -0.00008 -0.00156 D109 0.00085 0.00000 -0.00003 0.00006 0.00003 0.00088 D110 3.14144 -0.00000 -0.00010 -0.00001 -0.00012 3.14133 D111 -3.13891 0.00000 0.00002 -0.00001 0.00001 -3.13890 D112 0.00168 -0.00000 -0.00006 -0.00008 -0.00013 0.00154 Item Value Threshold Converged? Maximum Force 0.000360 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.016715 0.000006 NO RMS Displacement 0.002565 0.000004 NO Predicted change in Energy=-2.124952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730779 5.240998 7.314187 2 9 0 -1.086676 8.018366 3.901199 3 9 0 3.937992 9.704808 4.050981 4 8 0 3.114310 5.632231 4.849335 5 1 0 3.277651 5.420358 3.908656 6 7 0 5.219265 7.482276 0.926539 7 7 0 4.341202 6.055868 2.431312 8 7 0 4.956873 7.085615 3.060497 9 7 0 2.066616 7.506108 8.472521 10 7 0 -0.544680 9.410888 15.371549 11 6 0 4.523116 6.342342 1.154785 12 6 0 5.469878 7.923146 2.148437 13 6 0 4.960476 7.154820 4.511842 14 6 0 3.561971 6.916986 5.052423 15 6 0 2.450376 8.028955 4.953372 16 6 0 1.090726 7.558564 4.620028 17 6 0 0.149173 8.435152 4.220558 18 6 0 0.393387 9.853694 4.364931 19 6 0 1.683097 10.262486 4.336085 20 6 0 2.691945 9.392874 4.468619 21 6 0 3.120252 7.538783 6.306013 22 6 0 2.338998 6.872927 7.368415 23 6 0 1.069439 5.465377 8.879691 24 6 0 1.346476 6.720954 9.345263 25 6 0 0.942109 7.282587 10.648856 26 6 0 0.409820 6.470778 11.658561 27 6 0 0.023932 7.013045 12.873583 28 6 0 0.172708 8.386937 13.097563 29 6 0 0.710024 9.207883 12.099928 30 6 0 1.090304 8.654382 10.887664 31 6 0 -0.223530 8.953247 14.355198 32 1 0 4.140103 5.706204 0.370253 33 1 0 6.003908 8.822807 2.414640 34 1 0 0.855069 6.506871 4.716040 35 1 0 -0.443176 10.490940 4.646967 36 1 0 3.766092 8.311287 6.710262 37 1 0 0.512211 4.673300 9.357882 38 1 0 0.303012 5.402651 11.506184 39 1 0 -0.385876 6.377359 13.650000 40 1 0 0.825836 10.271310 12.275740 41 1 0 1.506791 9.283717 10.110555 42 1 0 5.359705 8.121131 4.805920 43 1 0 5.603315 6.364986 4.907966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224970 0.000000 3 F 5.953646 5.302246 0.000000 4 O 2.853544 4.923504 4.231041 0.000000 5 H 3.744679 5.079081 4.337374 0.977981 0.000000 6 N 7.615439 6.992918 4.042703 4.820979 4.112711 7 N 5.596497 5.955991 4.012564 2.744370 1.928097 8 N 5.648378 6.172625 2.979824 2.950815 2.512417 9 N 2.566174 5.576975 5.280753 4.211479 5.161959 10 N 9.353437 11.567273 12.179327 11.763649 12.725268 11 C 6.851885 6.466963 4.476214 4.017299 3.159912 12 C 6.918073 6.787462 3.023354 4.253450 3.764063 13 C 4.684741 6.138946 2.785732 2.416715 2.490801 14 C 3.358240 4.914089 2.986005 1.375587 1.904976 15 C 3.723434 3.690246 2.415739 2.489160 2.929265 16 C 3.610993 2.338635 3.610692 2.803254 3.140162 17 C 4.719601 1.342768 3.999491 4.128409 4.355874 18 C 5.635928 2.402928 3.561594 5.045673 5.308638 19 C 5.838382 3.591218 2.340265 4.873506 5.115809 20 C 5.124370 4.060692 1.350688 3.803389 4.054317 21 C 2.868251 4.869433 3.231955 2.399351 3.203095 22 C 1.742430 5.006882 4.645611 2.913108 3.867940 23 C 1.714211 5.995996 7.036889 4.522511 5.439615 24 C 2.542288 6.102569 6.606722 4.952163 5.914193 25 C 3.988748 7.084364 7.640316 6.409101 7.372446 26 C 4.704347 8.050540 8.987893 7.374482 8.329998 27 C 6.079504 9.096582 10.020168 8.708940 9.669191 28 C 6.765497 9.289510 9.887102 9.180124 10.142843 29 C 6.299320 8.477160 8.686326 8.434274 9.382696 30 C 4.983085 7.345369 7.480171 7.049213 7.996871 31 C 8.196094 10.531150 11.138223 10.608099 11.570213 32 H 7.364746 6.718103 5.438515 4.595640 3.653195 33 H 7.422570 7.289264 2.779127 4.945431 4.608819 34 H 3.019878 2.592095 4.491495 2.426300 2.775119 35 H 6.277103 2.661556 4.490862 6.025256 6.332493 36 H 3.732814 5.614802 3.007196 3.326441 4.055249 37 H 2.446197 6.597067 8.075596 5.293152 6.156283 38 H 4.431421 8.161433 9.343537 7.229781 8.159118 39 H 6.775993 9.910759 11.041238 9.500433 10.451367 40 H 7.123199 8.880675 8.812100 9.050395 9.977536 41 H 4.920713 6.847137 6.542667 6.602871 7.518313 42 H 5.268365 6.510370 2.258148 3.352358 3.526216 43 H 4.695719 6.964426 3.829117 2.595287 2.701787 6 7 8 9 10 6 N 0.000000 7 N 2.251661 0.000000 8 N 2.186314 1.354734 0.000000 9 N 8.178118 6.616128 6.149830 0.000000 10 N 15.671660 14.232980 13.683420 7.618638 0.000000 11 C 1.355054 1.320864 2.091014 7.806280 15.401782 12 C 1.322955 2.200149 1.340330 7.193758 14.602704 13 C 3.609515 2.433065 1.452999 4.917805 12.382642 14 C 4.482086 2.866870 2.437613 3.778918 11.382816 15 C 4.917417 3.718747 3.279542 3.578415 10.927877 16 C 5.540083 4.196923 4.195582 3.974522 11.031811 17 C 6.120814 5.141546 5.126497 4.755934 11.215083 18 C 6.382418 5.809269 5.494471 5.018282 11.055392 19 C 5.644383 5.328163 4.736797 4.985460 11.290247 20 C 4.752269 4.243380 3.526493 4.470140 11.373212 21 C 5.774755 4.324704 3.756582 2.409351 9.955925 22 C 7.082727 5.389935 5.045460 1.301599 8.877330 23 C 9.194649 7.254978 7.183337 2.307538 7.766380 24 C 9.298012 7.563957 7.257150 1.377225 6.865008 25 C 10.623436 8.977010 8.587219 2.459860 5.389251 26 C 11.803821 10.038428 9.745790 3.737342 4.831314 27 C 13.036239 11.340019 10.983435 4.876989 3.508961 28 C 13.206815 11.686707 11.194836 5.074816 2.595022 29 C 12.171919 10.798277 10.210341 4.230185 3.509843 30 C 10.846482 9.424993 8.869945 2.846864 4.832256 31 C 14.564226 13.092389 12.565624 6.476486 1.159975 32 H 2.151390 2.100160 3.131662 8.554868 16.146540 33 H 2.151077 3.228129 2.128673 7.343970 14.529671 34 H 5.861565 4.192435 4.461005 4.071544 11.132496 35 H 7.413291 6.889794 6.578272 5.462888 10.779307 36 H 6.020833 4.871045 4.030015 2.577225 9.737031 37 H 10.056553 8.034304 8.076592 3.350349 7.728256 38 H 11.850032 9.954243 9.788790 4.091202 5.632548 39 H 13.947219 12.178160 11.882095 5.839099 3.491597 40 H 12.485403 11.271225 10.589373 4.863162 3.493233 41 H 10.068456 8.799072 8.150953 2.481220 5.648253 42 H 3.934140 3.307782 2.069074 4.966553 12.172007 43 H 4.153023 2.796837 2.085746 5.149412 12.512471 11 12 13 14 15 11 C 0.000000 12 C 2.093476 0.000000 13 C 3.481557 2.536828 0.000000 14 C 4.055317 3.617402 1.518094 0.000000 15 C 4.644370 4.122651 2.694376 1.575413 0.000000 16 C 5.026768 5.041691 3.892259 2.589525 1.476832 17 C 5.736740 5.732864 4.987257 3.826750 2.448989 18 C 6.299943 5.866056 5.306958 4.374565 2.811964 19 C 5.792573 4.959640 4.519922 3.903291 2.440989 20 C 4.862142 3.906438 3.187002 2.688455 1.467521 21 C 5.471256 4.791024 2.598634 1.467391 1.587022 22 C 6.607654 6.176855 3.887367 2.619432 2.679783 23 C 8.507122 8.409177 6.088719 4.792480 4.888240 24 C 8.793083 8.381051 6.050719 4.834804 4.713615 25 C 10.190439 9.652364 7.336657 6.190106 5.938895 26 C 11.281179 10.869959 8.500116 7.333227 7.179926 27 C 12.570709 12.062975 9.711245 8.584725 8.345624 28 C 12.873863 12.172036 9.907342 8.852804 8.464263 29 C 11.939311 11.105806 8.936468 7.940349 7.449292 30 C 10.576325 9.802523 7.607761 6.570976 6.120194 31 C 14.268790 13.508554 11.269424 10.247830 9.818270 32 H 1.080214 3.137686 4.463661 4.870621 5.408820 33 H 3.151616 1.079556 2.875619 4.068551 4.438801 34 H 5.115093 5.467621 4.161239 2.758381 2.217672 35 H 7.353248 6.913786 6.351962 5.383191 3.811548 36 H 5.942487 4.885057 2.756269 2.175816 2.213026 37 H 9.282449 9.333598 7.030584 5.733423 5.866567 38 H 11.218010 10.982568 8.583873 7.386816 7.378887 39 H 13.424970 12.998664 10.615737 9.476024 9.295345 40 H 12.360513 11.386099 9.331981 8.421059 7.828432 41 H 9.897258 8.997362 6.914169 5.950620 5.390855 42 H 4.146656 2.667124 1.086104 2.177746 2.914521 43 H 3.905600 3.171855 1.092701 2.119589 3.565372 16 17 18 19 20 16 C 0.000000 17 C 1.347035 0.000000 18 C 2.412255 1.446632 0.000000 19 C 2.782575 2.388601 1.353253 0.000000 20 C 2.439573 2.728452 2.346588 1.338494 0.000000 21 C 2.638544 3.738972 4.069694 3.655762 2.645206 22 C 3.095467 4.140638 4.657391 4.595035 3.857917 23 C 4.746221 5.601247 6.332253 6.635751 6.124974 24 C 4.805710 5.534855 5.960382 6.143910 5.721110 25 C 6.036972 6.578767 6.811711 7.019967 6.760959 26 C 7.154569 7.697440 8.039989 8.343676 8.089623 27 C 8.340073 8.770001 8.977915 9.284427 9.133745 28 C 8.567237 8.877167 8.857705 9.086388 9.045282 29 C 7.669035 7.937011 7.768366 7.895335 7.886641 30 C 6.362710 6.736771 6.668590 6.772044 6.656933 31 C 9.921994 10.154716 10.049718 10.282605 10.316866 32 H 5.548921 6.180577 6.870008 6.521075 5.699588 33 H 5.531853 6.139180 6.028624 4.943080 3.938642 34 H 1.082041 2.112359 3.396712 3.864537 3.429919 35 H 3.309442 2.181505 1.088791 2.160990 3.326642 36 H 3.477536 4.392729 4.388022 3.712514 2.710827 37 H 5.577337 6.377729 7.195843 7.604500 7.136561 38 H 7.258622 7.893039 8.415310 8.771143 8.435413 39 H 9.225834 9.666187 9.945083 10.301645 10.142193 40 H 8.126443 8.289469 7.933619 7.985805 8.074970 41 H 5.770195 6.103708 5.880199 5.859486 5.766103 42 H 4.309898 5.252704 5.278310 4.280607 2.974566 43 H 4.676644 5.874162 6.293593 5.557488 4.223412 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.889558 2.424238 0.000000 24 C 3.612779 2.217233 1.367472 0.000000 25 C 4.865206 3.588929 2.539373 1.475906 0.000000 26 C 6.094001 4.721101 3.027878 2.508238 1.400667 27 C 7.279875 5.973779 4.409029 3.779349 2.421800 28 C 7.452015 6.309371 5.208654 4.270009 2.794231 29 C 6.493423 5.522027 4.950299 3.765377 2.422031 30 C 5.133885 4.137382 3.768573 2.486517 1.400290 31 C 8.830118 7.727187 6.619531 5.705042 4.229278 32 H 6.295371 7.319802 9.049725 9.454358 10.879423 33 H 5.010686 6.463241 8.798761 8.610633 9.787564 34 H 2.953627 3.061231 4.297284 4.660152 5.983947 35 H 4.915861 5.313830 6.742420 6.284078 6.945157 36 H 1.085030 2.130409 4.480800 3.914963 4.954354 37 H 4.932218 3.483315 1.080072 2.211118 2.942755 38 H 6.288217 4.840256 2.736751 2.737940 2.162780 39 H 8.220462 6.865044 5.070060 4.652941 3.404387 40 H 6.954760 6.157962 5.889778 4.632903 3.404810 41 H 4.485821 3.744837 4.035594 2.679389 2.147825 42 H 2.757636 4.153200 6.484985 6.218693 7.372802 43 H 3.081872 4.119172 6.094253 6.159301 7.451621 26 27 28 29 30 26 C 0.000000 27 C 1.385367 0.000000 28 C 2.408030 1.399957 0.000000 29 C 2.788668 2.426227 1.399262 0.000000 30 C 2.413600 2.788371 2.407729 1.385843 0.000000 31 C 3.719629 2.453733 1.435047 2.454100 3.720118 32 H 11.913248 13.228151 13.598197 12.712690 11.340589 33 H 11.057845 12.182974 12.178576 11.044379 9.796122 34 H 6.956877 8.215382 8.616854 7.863733 6.538813 35 H 8.127222 8.943777 8.730332 7.650015 6.683621 36 H 6.256013 7.326372 7.329102 6.260346 4.972750 37 H 2.921393 4.251232 5.281247 5.302866 4.303886 38 H 1.084215 2.130971 3.384587 3.872723 3.402374 39 H 2.146553 1.083911 2.157686 3.408165 3.872266 40 H 3.872728 3.408337 2.157042 1.084066 2.147360 41 H 3.392976 3.871582 3.392080 2.144340 1.083246 42 H 8.612997 9.735786 9.784014 8.717977 7.449816 43 H 8.517870 9.746823 10.032411 9.151540 7.833606 31 32 33 34 35 31 C 0.000000 32 H 15.005442 0.000000 33 H 13.467551 4.167313 0.000000 34 H 10.003075 5.506214 6.096765 0.000000 35 H 9.831708 7.886091 7.023592 4.190826 0.000000 36 H 8.647210 6.864551 4.870507 3.963193 5.169721 37 H 6.620606 9.747101 9.776796 5.002622 7.546550 38 H 4.582670 11.782375 11.262941 6.901457 8.573000 39 H 2.675605 14.045876 13.154576 9.020663 9.898456 40 H 2.676305 13.174414 11.231735 8.445171 7.736717 41 H 4.595674 10.705439 8.925447 6.102164 5.925416 42 H 11.092955 5.195618 2.574017 4.785986 6.270143 43 H 11.397430 4.813089 3.523923 4.754241 7.324730 36 37 38 39 40 36 H 0.000000 37 H 5.552709 0.000000 38 H 6.591961 2.278358 0.000000 39 H 8.314980 4.704536 2.453685 0.000000 40 H 6.592521 6.320599 4.956753 4.303452 0.000000 41 H 4.196671 4.776154 4.296456 4.955480 2.475291 42 H 2.490438 7.490400 8.823481 10.689724 8.998747 43 H 3.226724 6.970142 8.517967 10.596873 9.610815 41 42 43 41 H 0.000000 42 H 6.658506 0.000000 43 H 7.236534 1.775896 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): 0.3260767 0.0643706 0.0619565 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 2863.9765685780 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 = 2863.9424172680 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000619 0.001267 -0.000886 Rot= 1.000000 -0.000031 0.000024 0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3334 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2462 1708. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458467 A.U. after 10 cycles NFock= 10 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 -0.000032807 -0.000029047 -0.000048498 2 9 -0.000226699 -0.000124699 -0.000022422 3 9 -0.000230932 -0.000024525 0.000079200 4 8 0.000014123 0.000085270 0.000006180 5 1 0.000016856 -0.000039300 -0.000002867 6 7 0.000037989 0.000021857 -0.000326930 7 7 0.000058336 -0.000014785 0.000176873 8 7 0.000132454 -0.000159095 -0.000225073 9 7 -0.000057367 -0.000002204 0.000115492 10 7 0.000034713 -0.000012103 -0.000022555 11 6 0.000018269 0.000171110 0.000179670 12 6 -0.000154644 -0.000115290 0.000256388 13 6 -0.000319047 0.000070559 -0.000015475 14 6 0.000273342 -0.000172057 -0.000066339 15 6 -0.000083224 0.000154341 0.000235533 16 6 -0.000133820 0.000010898 -0.000060420 17 6 0.000408140 0.000122594 0.000086171 18 6 -0.000082411 -0.000044094 -0.000083988 19 6 -0.000071474 0.000083546 0.000062643 20 6 0.000305952 0.000001940 -0.000108450 21 6 -0.000171775 -0.000051411 -0.000080977 22 6 0.000014561 -0.000148978 0.000037784 23 6 0.000072965 0.000115645 -0.000033464 24 6 0.000050989 0.000080074 -0.000036093 25 6 0.000005045 0.000129096 0.000012379 26 6 0.000052237 0.000053846 -0.000106344 27 6 0.000002072 0.000168761 0.000073086 28 6 0.000038568 -0.000101957 -0.000088628 29 6 -0.000062725 0.000001058 0.000156987 30 6 -0.000003875 -0.000270733 -0.000105912 31 6 -0.000088198 0.000053612 0.000113352 32 1 0.000011478 0.000011700 -0.000026564 33 1 0.000018626 0.000010555 -0.000027250 34 1 -0.000010286 -0.000014581 -0.000030575 35 1 0.000039130 0.000021875 -0.000001292 36 1 0.000011070 0.000054744 -0.000004338 37 1 0.000012797 -0.000044590 -0.000034493 38 1 0.000001018 -0.000027823 -0.000006873 39 1 -0.000002800 0.000006646 0.000012770 40 1 -0.000004909 -0.000015100 0.000005247 41 1 0.000013574 0.000016614 -0.000036093 42 1 0.000025082 0.000017942 0.000003549 43 1 0.000067606 -0.000051910 -0.000011389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408140 RMS 0.000109673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252096 RMS 0.000054125 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= -2.82D-06 DEPred=-2.12D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6424D-02 Trust test= 1.33D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00509 0.01045 0.01090 0.01120 Eigenvalues --- 0.01451 0.01517 0.01613 0.01655 0.01788 Eigenvalues --- 0.01801 0.01819 0.01848 0.01908 0.02078 Eigenvalues --- 0.02100 0.02110 0.02136 0.02154 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02215 0.02217 Eigenvalues --- 0.02293 0.02360 0.02384 0.02463 0.02484 Eigenvalues --- 0.02513 0.02546 0.02706 0.02848 0.02925 Eigenvalues --- 0.03788 0.04683 0.05255 0.05684 0.06639 Eigenvalues --- 0.06913 0.08990 0.09211 0.10874 0.12396 Eigenvalues --- 0.12848 0.15649 0.15868 0.15978 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16024 0.16278 Eigenvalues --- 0.16582 0.17575 0.17888 0.20406 0.20914 Eigenvalues --- 0.21991 0.22696 0.22953 0.23265 0.23389 Eigenvalues --- 0.23883 0.24056 0.24276 0.24375 0.24640 Eigenvalues --- 0.24884 0.24997 0.25000 0.25687 0.26312 Eigenvalues --- 0.29090 0.30112 0.30678 0.31120 0.31979 Eigenvalues --- 0.32993 0.33363 0.34176 0.34655 0.34983 Eigenvalues --- 0.35062 0.35129 0.35248 0.35324 0.35370 Eigenvalues --- 0.35410 0.35436 0.35583 0.35704 0.35837 Eigenvalues --- 0.35941 0.35967 0.36383 0.38762 0.40629 Eigenvalues --- 0.41931 0.42515 0.42599 0.45771 0.46468 Eigenvalues --- 0.46939 0.47042 0.47972 0.49216 0.49370 Eigenvalues --- 0.50298 0.51063 0.51835 0.52706 0.54138 Eigenvalues --- 0.54894 0.56727 0.57868 0.58725 0.61975 Eigenvalues --- 0.64276 0.66333 1.29296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.34128839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73964 0.41677 -1.57075 -0.14244 0.76126 RFO-DIIS coefs: -0.19515 0.02475 0.00581 -0.04196 0.00208 Iteration 1 RMS(Cart)= 0.00320654 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29272 -0.00005 0.00021 -0.00025 -0.00004 3.29268 R2 3.23939 -0.00000 -0.00034 0.00019 -0.00015 3.23924 R3 2.53746 0.00025 0.00064 -0.00011 0.00053 2.53799 R4 2.55243 -0.00024 -0.00049 0.00016 -0.00033 2.55210 R5 1.84812 0.00001 -0.00078 0.00052 -0.00027 1.84785 R6 2.59948 -0.00005 0.00009 -0.00021 -0.00013 2.59936 R7 2.56068 -0.00002 0.00054 -0.00033 0.00021 2.56089 R8 2.50002 0.00011 0.00078 -0.00038 0.00041 2.50043 R9 2.56008 -0.00019 -0.00039 0.00009 -0.00030 2.55977 R10 2.49607 0.00005 -0.00016 0.00013 -0.00002 2.49605 R11 2.53286 -0.00010 -0.00062 0.00029 -0.00034 2.53252 R12 2.74577 -0.00000 0.00020 -0.00020 -0.00000 2.74577 R13 2.45967 0.00005 0.00029 -0.00017 0.00013 2.45979 R14 2.60258 -0.00016 0.00008 -0.00017 -0.00008 2.60249 R15 2.19203 -0.00003 0.00017 -0.00013 0.00004 2.19207 R16 2.04131 0.00001 -0.00009 0.00007 -0.00002 2.04129 R17 2.04007 0.00001 -0.00012 0.00008 -0.00004 2.04002 R18 2.86878 -0.00010 -0.00016 -0.00017 -0.00033 2.86845 R19 2.05244 0.00002 -0.00022 0.00014 -0.00008 2.05236 R20 2.06490 0.00007 -0.00023 0.00026 0.00002 2.06493 R21 2.97710 0.00016 0.00161 0.00031 0.00193 2.97903 R22 2.77297 0.00005 -0.00025 0.00002 -0.00023 2.77273 R23 2.79081 0.00003 -0.00065 0.00019 -0.00047 2.79034 R24 2.77321 0.00006 -0.00019 0.00017 -0.00002 2.77320 R25 2.99904 -0.00006 -0.00093 0.00002 -0.00091 2.99813 R26 2.54553 -0.00010 -0.00011 0.00005 -0.00006 2.54547 R27 2.04476 0.00001 -0.00002 0.00003 0.00002 2.04478 R28 2.73374 -0.00002 -0.00018 -0.00019 -0.00037 2.73337 R29 2.55728 -0.00001 0.00056 -0.00015 0.00041 2.55769 R30 2.05752 -0.00002 -0.00017 0.00011 -0.00006 2.05745 R31 2.52939 0.00009 0.00036 -0.00003 0.00034 2.52973 R32 2.79170 -0.00001 0.00012 -0.00008 0.00004 2.79174 R33 2.05041 0.00004 -0.00009 0.00015 0.00006 2.05047 R34 2.58415 0.00002 0.00001 -0.00001 -0.00000 2.58415 R35 2.04104 0.00001 -0.00015 0.00014 -0.00002 2.04102 R36 2.78906 0.00002 0.00011 -0.00007 0.00004 2.78910 R37 2.64688 -0.00005 0.00014 -0.00015 -0.00001 2.64687 R38 2.64616 -0.00019 -0.00015 -0.00010 -0.00025 2.64592 R39 2.61796 0.00013 0.00026 -0.00007 0.00020 2.61816 R40 2.04887 0.00003 -0.00024 0.00020 -0.00003 2.04884 R41 2.64554 -0.00013 -0.00008 -0.00007 -0.00016 2.64538 R42 2.04829 0.00001 -0.00020 0.00015 -0.00006 2.04824 R43 2.64422 -0.00007 0.00005 -0.00011 -0.00006 2.64416 R44 2.71185 0.00011 -0.00005 0.00019 0.00014 2.71199 R45 2.61886 0.00016 0.00022 0.00001 0.00023 2.61909 R46 2.04859 -0.00001 -0.00023 0.00014 -0.00010 2.04849 R47 2.04704 0.00004 -0.00005 0.00009 0.00004 2.04708 A1 1.55445 -0.00010 -0.00006 -0.00006 -0.00012 1.55432 A2 1.86501 0.00006 0.00029 0.00034 0.00063 1.86564 A3 1.79475 -0.00021 -0.00069 0.00008 -0.00061 1.79414 A4 1.79405 -0.00009 -0.00015 -0.00021 -0.00036 1.79368 A5 1.91015 0.00007 0.00039 -0.00006 0.00034 1.91049 A6 2.09582 -0.00005 -0.00030 -0.00007 -0.00037 2.09545 A7 2.27705 -0.00002 -0.00012 0.00011 -0.00001 2.27704 A8 1.94941 -0.00001 -0.00022 0.00011 -0.00011 1.94931 A9 1.99983 0.00014 0.00032 0.00017 0.00049 2.00033 A10 2.15944 -0.00010 -0.00011 -0.00025 -0.00036 2.15908 A11 2.12391 -0.00004 -0.00021 0.00007 -0.00014 2.12378 A12 1.92597 0.00008 0.00013 0.00001 0.00014 1.92611 A13 2.21326 -0.00007 0.00031 -0.00037 -0.00007 2.21320 A14 2.14395 -0.00001 -0.00043 0.00036 -0.00007 2.14387 A15 1.92404 0.00006 0.00019 -0.00019 0.00000 1.92404 A16 1.88993 0.00000 0.00028 -0.00000 0.00027 1.89020 A17 1.90619 -0.00007 -0.00020 -0.00019 -0.00039 1.90580 A18 1.96231 -0.00002 0.00034 -0.00004 0.00029 1.96261 A19 1.87510 0.00003 -0.00013 0.00015 0.00002 1.87512 A20 1.90572 0.00000 -0.00051 0.00028 -0.00023 1.90549 A21 1.97528 -0.00004 0.00032 -0.00028 0.00004 1.97532 A22 2.00459 0.00006 -0.00048 0.00026 -0.00022 2.00437 A23 2.00857 0.00001 -0.00016 -0.00004 -0.00020 2.00837 A24 2.11418 -0.00000 -0.00019 0.00023 0.00004 2.11423 A25 2.11196 0.00005 0.00075 0.00005 0.00080 2.11276 A26 2.02526 0.00000 -0.00050 -0.00032 -0.00082 2.02444 A27 2.16593 0.00001 -0.00095 0.00028 -0.00068 2.16525 A28 1.95306 -0.00002 -0.00001 0.00017 0.00017 1.95322 A29 2.07443 0.00002 0.00116 -0.00003 0.00114 2.07556 A30 2.09337 0.00000 0.00055 -0.00019 0.00036 2.09373 A31 2.09807 -0.00002 0.00045 -0.00026 0.00020 2.09828 A32 2.08296 0.00003 -0.00016 0.00024 0.00008 2.08303 A33 2.10202 -0.00001 -0.00027 0.00001 -0.00026 2.10176 A34 2.10815 -0.00011 -0.00058 0.00001 -0.00057 2.10759 A35 2.07542 0.00002 0.00048 -0.00022 0.00025 2.07567 A36 2.08349 0.00009 0.00005 0.00019 0.00024 2.08373 A37 2.04314 -0.00002 0.00002 0.00025 0.00026 2.04341 A38 2.06015 0.00005 0.00025 -0.00007 0.00018 2.06034 A39 2.16637 -0.00004 -0.00026 -0.00022 -0.00048 2.16589 A40 2.11760 -0.00002 -0.00053 0.00000 -0.00052 2.11707 A41 2.05854 0.00004 -0.00050 0.00020 -0.00030 2.05824 A42 2.11141 -0.00004 -0.00024 -0.00008 -0.00032 2.11109 A43 2.10885 -0.00001 0.00084 -0.00012 0.00072 2.10957 A44 2.19268 -0.00000 0.00025 -0.00011 0.00015 2.19283 A45 2.02729 -0.00002 -0.00073 0.00019 -0.00055 2.02674 A46 2.12814 0.00002 0.00013 0.00012 0.00025 2.12839 A47 1.92718 -0.00006 -0.00066 0.00005 -0.00061 1.92657 A48 1.94738 0.00000 0.00023 -0.00019 0.00004 1.94742 A49 1.99212 0.00007 0.00005 0.00007 0.00012 1.99223 A50 2.19488 0.00004 -0.00005 0.00005 0.00000 2.19489 A51 2.09606 -0.00011 0.00000 -0.00012 -0.00012 2.09594 A52 1.93152 0.00009 0.00019 -0.00002 0.00017 1.93169 A53 2.10294 -0.00010 -0.00057 0.00012 -0.00045 2.10249 A54 2.24866 0.00001 0.00039 -0.00010 0.00029 2.24895 A55 1.99724 -0.00005 0.00003 -0.00009 -0.00006 1.99718 A56 2.07834 -0.00003 0.00007 -0.00006 0.00001 2.07835 A57 2.20757 0.00007 -0.00011 0.00015 0.00004 2.20761 A58 2.11797 0.00006 -0.00008 0.00012 0.00004 2.11801 A59 2.08797 -0.00002 0.00007 -0.00006 0.00001 2.08799 A60 2.07724 -0.00005 0.00001 -0.00006 -0.00005 2.07719 A61 2.10741 0.00002 -0.00004 0.00005 0.00001 2.10741 A62 2.10263 -0.00002 0.00023 -0.00016 0.00007 2.10270 A63 2.07309 -0.00001 -0.00019 0.00011 -0.00008 2.07301 A64 2.08846 0.00002 -0.00022 0.00018 -0.00004 2.08842 A65 2.09900 0.00000 -0.00023 0.00013 -0.00010 2.09891 A66 2.09570 -0.00003 0.00044 -0.00031 0.00014 2.09584 A67 2.09730 -0.00005 0.00045 -0.00035 0.00010 2.09740 A68 2.09226 0.00003 -0.00016 0.00016 0.00000 2.09226 A69 2.09362 0.00002 -0.00029 0.00019 -0.00010 2.09352 A70 2.08830 0.00002 -0.00045 0.00030 -0.00015 2.08816 A71 2.09546 -0.00002 0.00051 -0.00033 0.00019 2.09565 A72 2.09942 -0.00000 -0.00007 0.00002 -0.00004 2.09937 A73 2.10762 0.00003 0.00024 -0.00011 0.00013 2.10775 A74 2.08001 -0.00002 0.00024 -0.00015 0.00009 2.08011 A75 2.09555 -0.00000 -0.00048 0.00026 -0.00022 2.09533 A76 3.14135 0.00002 0.00084 -0.00032 0.00052 3.14187 A77 3.14068 0.00005 0.00013 0.00049 0.00062 3.14130 D1 0.00680 -0.00001 0.00026 -0.00001 0.00024 0.00705 D2 3.13127 -0.00000 0.00065 -0.00016 0.00049 3.13176 D3 -0.00781 0.00002 -0.00019 -0.00005 -0.00024 -0.00806 D4 3.12257 0.00001 0.00006 0.00007 0.00013 3.12270 D5 -0.85619 0.00002 0.00317 0.00017 0.00334 -0.85284 D6 1.67277 0.00004 0.00262 0.00055 0.00317 1.67594 D7 2.89642 -0.00002 0.00159 0.00055 0.00214 2.89856 D8 -0.00737 -0.00002 0.00001 -0.00059 -0.00058 -0.00795 D9 3.13447 0.00000 -0.00013 0.00003 -0.00010 3.13437 D10 0.00615 0.00001 0.00027 0.00039 0.00066 0.00682 D11 -3.13265 0.00001 -0.00116 0.00109 -0.00007 -3.13273 D12 -0.00124 -0.00002 0.00044 -0.00026 0.00018 -0.00106 D13 3.12289 -0.00004 -0.00094 -0.00111 -0.00205 3.12084 D14 0.00544 0.00003 -0.00028 0.00054 0.00026 0.00570 D15 -3.13640 -0.00000 -0.00014 -0.00008 -0.00021 -3.13661 D16 -0.00330 0.00001 -0.00047 -0.00009 -0.00056 -0.00386 D17 3.13564 0.00000 0.00090 -0.00076 0.00014 3.13578 D18 -3.12503 0.00003 0.00110 0.00088 0.00198 -3.12305 D19 0.01391 0.00003 0.00248 0.00021 0.00268 0.01660 D20 -0.83360 -0.00001 -0.00407 0.00028 -0.00379 -0.83739 D21 -2.98695 -0.00002 -0.00479 0.00046 -0.00433 -2.99129 D22 1.22275 0.00002 -0.00422 0.00023 -0.00399 1.21876 D23 2.28634 -0.00004 -0.00577 -0.00078 -0.00655 2.27979 D24 0.13299 -0.00005 -0.00650 -0.00060 -0.00709 0.12589 D25 -1.94049 -0.00001 -0.00593 -0.00083 -0.00676 -1.94725 D26 -0.00375 0.00001 -0.00024 0.00007 -0.00017 -0.00392 D27 -3.12928 -0.00000 -0.00061 0.00021 -0.00040 -3.12968 D28 -0.00254 0.00001 0.00009 -0.00011 -0.00002 -0.00256 D29 -3.13515 0.00001 0.00068 -0.00034 0.00035 -3.13480 D30 1.17958 -0.00003 -0.00099 0.00022 -0.00078 1.17880 D31 -1.30650 -0.00007 -0.00030 -0.00018 -0.00049 -1.30699 D32 -2.61331 -0.00001 0.00032 -0.00023 0.00009 -2.61322 D33 -2.99300 -0.00000 -0.00028 0.00005 -0.00023 -2.99323 D34 0.80411 -0.00004 0.00041 -0.00035 0.00006 0.80417 D35 -0.50270 0.00002 0.00104 -0.00039 0.00064 -0.50206 D36 -0.89585 0.00000 -0.00079 0.00047 -0.00032 -0.89617 D37 2.90126 -0.00004 -0.00010 0.00007 -0.00004 2.90122 D38 1.59445 0.00003 0.00052 0.00002 0.00055 1.59500 D39 -0.02936 -0.00006 -0.00191 -0.00031 -0.00222 -0.03158 D40 -2.58308 -0.00004 0.00090 -0.00061 0.00029 -2.58278 D41 2.44657 -0.00005 -0.00233 -0.00009 -0.00242 2.44415 D42 -0.10715 -0.00003 0.00048 -0.00039 0.00009 -0.10706 D43 0.07864 0.00003 0.00134 -0.00004 0.00130 0.07994 D44 2.67703 -0.00001 0.00083 -0.00033 0.00051 2.67754 D45 -2.40016 0.00002 -0.00017 0.00049 0.00032 -2.39984 D46 0.19823 -0.00001 -0.00068 0.00021 -0.00047 0.19776 D47 -2.88112 0.00001 0.00465 -0.00011 0.00454 -2.87657 D48 0.27834 0.00000 0.00338 0.00011 0.00349 0.28183 D49 -0.25732 -0.00000 0.00188 0.00022 0.00210 -0.25523 D50 2.90214 -0.00001 0.00061 0.00044 0.00104 2.90318 D51 2.30294 0.00000 0.00477 0.00008 0.00485 2.30779 D52 -0.82079 -0.00001 0.00350 0.00029 0.00380 -0.81699 D53 0.02912 -0.00002 -0.00637 0.00017 -0.00620 0.02292 D54 3.07125 -0.00001 -0.00528 0.00020 -0.00508 3.06618 D55 -2.54552 -0.00000 -0.00353 0.00003 -0.00350 -2.54902 D56 0.49661 0.00000 -0.00243 0.00005 -0.00238 0.49424 D57 1.18447 -0.00001 -0.00669 0.00011 -0.00658 1.17789 D58 -2.05658 -0.00001 -0.00559 0.00013 -0.00545 -2.06204 D59 -0.23197 -0.00003 -0.00208 -0.00030 -0.00237 -0.23434 D60 -2.57036 0.00001 -0.00178 -0.00019 -0.00198 -2.57233 D61 2.28107 -0.00003 0.00089 -0.00032 0.00057 2.28164 D62 -0.05732 0.00001 0.00119 -0.00022 0.00097 -0.05635 D63 3.12935 0.00001 -0.00052 0.00021 -0.00032 3.12903 D64 -0.20633 0.00000 -0.00080 0.00009 -0.00071 -0.20704 D65 -0.03031 0.00002 0.00076 -0.00001 0.00075 -0.02956 D66 2.91720 0.00001 0.00049 -0.00013 0.00036 2.91756 D67 -2.84680 -0.00003 -0.00025 -0.00076 -0.00101 -2.84781 D68 0.46337 -0.00000 -0.00031 -0.00046 -0.00078 0.46260 D69 0.48523 -0.00001 0.00013 -0.00066 -0.00054 0.48469 D70 -2.48779 0.00002 0.00007 -0.00037 -0.00030 -2.48809 D71 -0.25258 0.00004 -0.00076 0.00102 0.00026 -0.25233 D72 2.70915 0.00002 -0.00063 0.00072 0.00008 2.70923 D73 2.79153 -0.00001 0.00309 -0.00064 0.00245 2.79399 D74 -0.24757 -0.00002 0.00197 -0.00068 0.00129 -0.24628 D75 -0.04792 -0.00006 -0.00046 -0.00022 -0.00068 -0.04860 D76 3.07561 -0.00004 -0.00005 -0.00038 -0.00042 3.07519 D77 1.28573 0.00005 0.00095 -0.00005 0.00090 1.28663 D78 -1.87393 0.00006 0.00136 -0.00020 0.00116 -1.87277 D79 -2.66717 -0.00002 0.00029 -0.00005 0.00024 -2.66693 D80 0.45636 -0.00000 0.00070 -0.00020 0.00050 0.45686 D81 0.00761 -0.00002 0.00010 0.00010 0.00020 0.00781 D82 3.13944 -0.00002 -0.00054 0.00034 -0.00020 3.13924 D83 -3.12158 -0.00000 -0.00017 -0.00003 -0.00021 -3.12179 D84 0.01024 -0.00001 -0.00081 0.00021 -0.00060 0.00964 D85 -2.95277 0.00000 0.00042 0.00014 0.00056 -2.95221 D86 0.18934 0.00000 0.00048 0.00007 0.00056 0.18990 D87 0.19899 0.00001 0.00109 -0.00011 0.00098 0.19997 D88 -2.94207 0.00001 0.00115 -0.00018 0.00097 -2.94110 D89 -3.13208 0.00000 0.00003 -0.00002 0.00000 -3.13208 D90 0.02175 0.00000 -0.00018 0.00014 -0.00004 0.02171 D91 0.00899 0.00000 -0.00003 0.00004 0.00001 0.00900 D92 -3.12036 0.00000 -0.00024 0.00021 -0.00003 -3.12040 D93 3.13408 -0.00000 -0.00002 0.00002 -0.00000 3.13408 D94 -0.00637 0.00000 0.00027 -0.00018 0.00008 -0.00629 D95 -0.00700 -0.00000 0.00004 -0.00004 -0.00001 -0.00700 D96 3.13573 0.00000 0.00033 -0.00025 0.00008 3.13581 D97 -0.00482 0.00000 -0.00004 0.00002 -0.00002 -0.00485 D98 -3.14020 0.00000 -0.00005 0.00004 -0.00001 -3.14021 D99 3.12473 -0.00000 0.00017 -0.00015 0.00002 3.12475 D100 -0.01065 -0.00000 0.00016 -0.00012 0.00004 -0.01061 D101 -0.00144 -0.00000 0.00011 -0.00007 0.00003 -0.00140 D102 -3.13988 -0.00000 0.00012 -0.00004 0.00008 -3.13981 D103 3.13395 -0.00000 0.00011 -0.00010 0.00001 3.13397 D104 -0.00449 -0.00000 0.00012 -0.00007 0.00006 -0.00443 D105 0.00340 0.00000 -0.00010 0.00007 -0.00003 0.00337 D106 -3.14000 0.00000 -0.00010 0.00009 -0.00001 -3.14001 D107 -3.14134 0.00000 -0.00011 0.00004 -0.00007 -3.14142 D108 -0.00156 0.00000 -0.00011 0.00006 -0.00005 -0.00161 D109 0.00088 0.00000 0.00003 -0.00001 0.00002 0.00089 D110 3.14133 -0.00000 -0.00026 0.00019 -0.00007 3.14126 D111 -3.13890 0.00000 0.00003 -0.00003 -0.00001 -3.13891 D112 0.00154 -0.00000 -0.00026 0.00017 -0.00009 0.00145 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.020824 0.000006 NO RMS Displacement 0.003208 0.000004 NO Predicted change in Energy=-1.937268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730811 5.240599 7.314803 2 9 0 -1.083470 8.018059 3.893588 3 9 0 3.941423 9.706193 4.059655 4 8 0 3.113728 5.632594 4.849648 5 1 0 3.278904 5.419607 3.909687 6 7 0 5.212318 7.484351 0.926426 7 7 0 4.343571 6.052945 2.432521 8 7 0 4.956209 7.084867 3.060759 9 7 0 2.067331 7.505533 8.473566 10 7 0 -0.544042 9.411040 15.372332 11 6 0 4.521376 6.341359 1.155865 12 6 0 5.463245 7.925433 2.148416 13 6 0 4.960547 7.154109 4.512098 14 6 0 3.562378 6.916841 5.053310 15 6 0 2.450577 8.030141 4.955326 16 6 0 1.091770 7.559893 4.619449 17 6 0 0.151648 8.435927 4.215524 18 6 0 0.395335 9.854552 4.357991 19 6 0 1.685251 10.263671 4.333074 20 6 0 2.693496 9.393884 4.470776 21 6 0 3.120460 7.538366 6.306819 22 6 0 2.339398 6.872359 7.369300 23 6 0 1.069434 5.465137 8.880183 24 6 0 1.346937 6.720476 9.346115 25 6 0 0.942415 7.282105 10.649687 26 6 0 0.410439 6.470257 11.659517 27 6 0 0.024383 7.012589 12.874575 28 6 0 0.172744 8.386477 13.098323 29 6 0 0.709716 9.207526 12.100631 30 6 0 1.090131 8.653843 10.888356 31 6 0 -0.223556 8.952883 14.355982 32 1 0 4.139497 5.704082 0.371719 33 1 0 5.994003 8.827097 2.414292 34 1 0 0.855441 6.508407 4.716183 35 1 0 -0.442036 10.492471 4.635948 36 1 0 3.766809 8.310484 6.711083 37 1 0 0.512121 4.672894 9.357975 38 1 0 0.303918 5.402089 11.507344 39 1 0 -0.385164 6.376797 13.651000 40 1 0 0.825239 10.270977 12.276170 41 1 0 1.506305 9.283362 10.111198 42 1 0 5.360749 8.119949 4.806239 43 1 0 5.603208 6.363773 4.907547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228688 0.000000 3 F 5.951834 5.303483 0.000000 4 O 2.853614 4.921480 4.231239 0.000000 5 H 3.744790 5.077649 4.340075 0.977841 0.000000 6 N 7.613585 6.980390 4.045848 4.819207 4.111096 7 N 5.596704 5.953920 4.019391 2.744396 1.927862 8 N 5.648133 6.167834 2.983108 2.950247 2.511398 9 N 2.566301 5.582690 5.276147 4.211369 5.162169 10 N 9.353679 11.575532 12.173051 11.763623 12.725513 11 C 6.850653 6.459160 4.482238 4.015950 3.158623 12 C 6.915993 6.775964 3.023224 4.251352 3.761992 13 C 4.684855 6.136702 2.785041 2.416545 2.489844 14 C 3.358389 4.913405 2.985216 1.375520 1.905241 15 C 3.723807 3.690112 2.415367 2.489813 2.931617 16 C 3.612815 2.338473 3.611164 2.802818 3.141360 17 C 4.723284 1.343047 4.000033 4.127313 4.355623 18 C 5.640461 2.403174 3.561707 5.045426 5.308925 19 C 5.841578 3.591899 2.340054 4.873835 5.117025 20 C 5.124942 4.060974 1.350512 3.803610 4.056157 21 C 2.868255 4.871018 3.228499 2.399034 3.203200 22 C 1.742409 5.010911 4.642289 2.912946 3.868086 23 C 1.714133 6.001544 7.033660 4.522432 5.439638 24 C 2.542365 6.109063 6.602463 4.952096 5.914347 25 C 3.988830 7.091595 7.635364 6.409052 7.372631 26 C 4.704463 8.058356 8.983153 7.374535 8.330175 27 C 6.079713 9.104749 10.015065 8.709070 9.669474 28 C 6.765591 9.297363 9.881403 9.180082 10.143056 29 C 6.299467 8.484451 8.680432 8.434226 9.382997 30 C 4.983069 7.352248 7.474521 7.049035 7.997051 31 C 8.196268 10.539214 11.132335 10.608119 11.570495 32 H 7.363627 6.710994 5.445824 4.594471 3.652227 33 H 7.419757 7.275540 2.773646 4.942853 4.606405 34 H 3.021000 2.591349 4.492232 2.425845 2.776525 35 H 6.283287 2.661813 4.490553 6.025573 6.332993 36 H 3.732822 5.616850 3.001428 3.326042 4.055003 37 H 2.445822 6.602694 8.072572 5.292863 6.156014 38 H 4.431648 8.169298 9.339424 7.230013 8.159366 39 H 6.776112 9.919096 11.036220 9.500521 10.451545 40 H 7.123196 8.887435 8.805720 9.050139 9.977691 41 H 4.920788 6.853218 6.536801 6.602714 7.518607 42 H 5.268776 6.509322 2.255669 3.352302 3.525583 43 H 4.695941 6.962502 3.827822 2.595282 2.699920 6 7 8 9 10 6 N 0.000000 7 N 2.252103 0.000000 8 N 2.186449 1.354573 0.000000 9 N 8.176228 6.617061 6.149882 0.000000 10 N 15.669461 14.233913 13.683518 7.618609 0.000000 11 C 1.355166 1.320851 2.090575 7.805535 15.400952 12 C 1.323169 2.200135 1.340152 7.191388 14.600222 13 C 3.609639 2.432665 1.452996 4.918071 12.383009 14 C 4.480574 2.867945 2.437469 3.778872 11.382704 15 C 4.914991 3.722536 3.280414 3.577723 10.926511 16 C 5.533810 4.198542 4.193931 3.976040 11.033001 17 C 6.110159 5.141004 5.122758 4.760923 11.220927 18 C 6.371564 5.809322 5.491406 5.025079 11.063220 19 C 5.636495 5.330007 4.735266 4.989687 11.294333 20 C 4.749022 4.247247 3.526979 4.469930 11.372153 21 C 5.772991 4.325813 3.756666 2.409346 9.955853 22 C 7.080878 5.390727 5.045432 1.301665 8.877367 23 C 9.192550 7.255194 7.183052 2.307456 7.766689 24 C 9.296012 7.564601 7.257087 1.377180 6.865146 25 C 10.621431 8.977779 8.587274 2.459850 5.389368 26 C 11.801935 10.038980 9.745789 3.737295 4.831587 27 C 13.034397 11.340758 10.983584 4.877040 3.509197 28 C 13.204780 11.687622 11.195018 5.074831 2.595116 29 C 12.169865 10.799474 10.210665 4.230307 3.509609 30 C 10.844362 9.426064 8.870148 2.846884 4.832174 31 C 14.562222 13.093403 12.565887 6.476558 1.159994 32 H 2.151279 2.100061 3.131217 8.554474 16.146067 33 H 2.151219 3.228030 2.128451 7.340305 14.525764 34 H 5.856373 4.193997 4.459712 4.071961 11.132715 35 H 7.401423 6.889595 6.575259 5.472297 10.791193 36 H 6.019490 4.871882 4.030097 2.577307 9.737140 37 H 10.054212 8.034082 8.076042 3.350329 7.729036 38 H 11.848377 9.954639 9.788787 4.091200 5.632837 39 H 13.945368 12.178674 11.882123 5.839059 3.492113 40 H 12.483127 11.272439 10.589618 4.863155 3.492941 41 H 10.066331 8.800440 8.151313 2.481383 5.647987 42 H 3.934332 3.307823 2.069239 4.967232 12.172748 43 H 4.154253 2.794468 2.085476 5.150003 12.513442 11 12 13 14 15 11 C 0.000000 12 C 2.093219 0.000000 13 C 3.481053 2.536659 0.000000 14 C 4.054742 3.615101 1.517920 0.000000 15 C 4.645008 4.118965 2.695150 1.576433 0.000000 16 C 5.024285 5.034821 3.891481 2.589529 1.476586 17 C 5.730903 5.722465 4.985632 3.826564 2.448886 18 C 6.294470 5.855548 5.306346 4.375361 2.812349 19 C 5.789887 4.951093 4.519844 3.904308 2.441634 20 C 4.862890 3.901438 3.187134 2.688874 1.467513 21 C 5.470623 4.788609 2.598961 1.467267 1.586543 22 C 6.606797 6.174546 3.887597 2.619441 2.679569 23 C 8.505807 8.406861 6.088806 4.792408 4.887873 24 C 8.792098 8.378710 6.050945 4.834761 4.712989 25 C 10.189535 9.650046 7.337014 6.190078 5.938001 26 C 11.280209 10.867816 8.500396 7.333221 7.179246 27 C 12.569871 12.060887 9.711682 8.584799 8.344839 28 C 12.873050 12.169734 9.907828 8.852779 8.463091 29 C 11.938659 11.103440 8.937109 7.940382 7.447967 30 C 10.575557 9.800064 7.608284 6.570917 6.118878 31 C 14.268060 13.506296 11.269985 10.247853 9.817066 32 H 1.080203 3.137413 4.463120 4.870436 5.410403 33 H 3.151375 1.079534 2.875363 4.065254 4.432591 34 H 5.113008 5.461982 4.160586 2.758257 2.217504 35 H 7.346984 6.902887 6.352000 5.384669 3.812123 36 H 5.941993 4.883042 2.756402 2.175373 2.212180 37 H 9.280760 9.331151 7.030466 5.733194 5.866178 38 H 11.217054 10.980686 8.584127 7.386921 7.378601 39 H 13.424001 12.996600 10.616043 9.476024 9.294607 40 H 12.359794 11.383501 9.332548 8.420919 7.826738 41 H 9.896667 8.994845 6.914870 5.950638 5.389362 42 H 4.146463 2.666901 1.086061 2.177763 2.915372 43 H 3.904610 3.173511 1.092714 2.119461 3.566251 16 17 18 19 20 16 C 0.000000 17 C 1.347004 0.000000 18 C 2.412228 1.446436 0.000000 19 C 2.782921 2.388808 1.353471 0.000000 20 C 2.439499 2.728337 2.346589 1.338674 0.000000 21 C 2.638800 3.740718 4.072954 3.658248 2.645052 22 C 3.096928 4.144550 4.662707 4.598649 3.858097 23 C 4.747879 5.605976 6.338106 6.639379 6.124989 24 C 4.807401 5.540257 5.967358 6.148111 5.720949 25 C 6.038481 6.584457 6.819254 7.024325 6.760535 26 C 7.156401 7.703497 8.047730 8.348168 8.089372 27 C 8.341820 8.776176 8.985909 9.288986 9.133376 28 C 8.568498 8.882962 8.865562 9.090717 9.044535 29 C 7.669990 7.942400 7.775986 7.899497 7.885733 30 C 6.363641 6.742027 6.676085 6.776241 6.656108 31 C 9.923234 10.160557 10.057627 10.286904 10.316054 32 H 5.547602 6.175821 6.865532 6.519625 5.701564 33 H 5.522718 6.126219 6.014874 4.930599 3.929850 34 H 1.082049 2.112183 3.396570 3.864889 3.429963 35 H 3.309508 2.181419 1.088756 2.160887 3.326520 36 H 3.477666 4.394649 4.391814 3.715205 2.710117 37 H 5.578923 6.382411 7.201601 7.608065 7.136586 38 H 7.260849 7.899241 8.422947 8.775718 8.435508 39 H 9.227674 9.672456 9.953089 10.306220 10.141867 40 H 8.126894 8.294284 7.940767 7.989522 8.073651 41 H 5.770745 6.108372 5.887266 5.863424 5.765067 42 H 4.309610 5.252001 5.278742 4.281205 2.974842 43 H 4.676193 5.873008 6.293607 5.557842 4.223596 21 22 23 24 25 21 C 0.000000 22 C 1.477325 0.000000 23 C 3.889368 2.424015 0.000000 24 C 3.612706 2.217170 1.367471 0.000000 25 C 4.865188 3.588926 2.539420 1.475929 0.000000 26 C 6.093968 4.721073 3.028075 2.508280 1.400662 27 C 7.279942 5.973861 4.409298 3.779486 2.421889 28 C 7.452037 6.309409 5.208741 4.270054 2.794253 29 C 6.493538 5.522170 4.950369 3.765478 2.422113 30 C 5.133907 4.137403 3.768425 2.486436 1.400159 31 C 8.830194 7.727292 6.619711 5.705161 4.229374 32 H 6.295113 7.319247 9.048555 9.453636 10.878793 33 H 5.006980 6.459818 8.795562 8.607162 9.784032 34 H 2.953176 3.061637 4.298034 4.660773 5.984367 35 H 4.920358 5.320977 6.750715 6.293969 6.956164 36 H 1.085063 2.130482 4.480717 3.915009 4.954529 37 H 4.931928 3.483019 1.080062 2.211256 2.943070 38 H 6.288247 4.840277 2.737146 2.738056 2.162803 39 H 8.220440 6.865026 5.070274 4.652992 3.404399 40 H 6.954736 6.157975 5.889691 4.632866 3.404780 41 H 4.485956 3.744994 4.035479 2.679390 2.147782 42 H 2.758419 4.153833 6.485402 6.219300 7.373571 43 H 3.082478 4.119629 6.094628 6.159867 7.452416 26 27 28 29 30 26 C 0.000000 27 C 1.385471 0.000000 28 C 2.408021 1.399873 0.000000 29 C 2.788690 2.426195 1.399232 0.000000 30 C 2.413445 2.788297 2.407704 1.385962 0.000000 31 C 3.719719 2.453729 1.435122 2.454068 3.720165 32 H 11.912484 13.227538 13.597678 12.712392 11.340167 33 H 11.054640 12.179751 12.174963 11.040543 9.792229 34 H 6.957684 8.216095 8.617047 7.863622 6.538631 35 H 8.138516 8.955563 8.742137 7.661535 6.694826 36 H 6.256089 7.326589 7.329387 6.260809 4.973138 37 H 2.921977 4.251886 5.281674 5.303215 4.303965 38 H 1.084198 2.131002 3.384523 3.872727 3.402232 39 H 2.146561 1.083880 2.157667 3.408142 3.872161 40 H 3.872699 3.408307 2.157087 1.084015 2.147398 41 H 3.392900 3.871532 3.392006 2.144329 1.083268 42 H 8.613622 9.736586 9.784943 8.719122 7.450864 43 H 8.518526 9.747707 10.033448 9.152795 7.834689 31 32 33 34 35 31 C 0.000000 32 H 15.005018 0.000000 33 H 13.463946 4.167076 0.000000 34 H 10.003271 5.505119 6.089322 0.000000 35 H 9.843634 7.880531 7.009410 4.190781 0.000000 36 H 8.647553 6.864384 4.867207 3.962723 5.175097 37 H 6.621148 9.745461 9.773596 5.003320 7.554828 38 H 4.582697 11.781554 11.260167 6.902752 8.583969 39 H 2.675694 14.045085 13.151478 9.021496 9.910256 40 H 2.676371 13.174096 11.227536 8.444599 7.747777 41 H 4.595631 10.705251 8.921321 6.101654 5.936021 42 H 11.093955 5.195463 2.573418 4.785706 6.271378 43 H 11.398579 4.811588 3.526614 4.753823 7.325632 36 37 38 39 40 36 H 0.000000 37 H 5.552575 0.000000 38 H 6.592002 2.279224 0.000000 39 H 8.315075 4.705154 2.453600 0.000000 40 H 6.592917 6.320794 4.956707 4.303472 0.000000 41 H 4.197279 4.776208 4.296422 4.955398 2.475144 42 H 2.491061 7.490640 8.824009 10.690365 8.999870 43 H 3.227195 6.970262 8.518488 10.597582 9.612067 41 42 43 41 H 0.000000 42 H 6.659795 0.000000 43 H 7.237858 1.775726 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): 0.3260049 0.0643704 0.0619545 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 2863.9222607116 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 = 2863.8881111620 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.001122 0.001791 -0.001182 Rot= 1.000000 -0.000044 0.000030 0.000080 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1097. 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 4.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2420 2005. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458702 A.U. after 10 cycles NFock= 10 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 -0.000024641 0.000036811 -0.000071791 2 9 -0.000073573 -0.000026734 -0.000001260 3 9 -0.000071457 0.000016907 0.000008335 4 8 0.000009010 0.000147703 0.000141735 5 1 0.000030115 -0.000045700 -0.000128677 6 7 -0.000084861 -0.000056303 0.000022530 7 7 0.000031864 0.000017926 0.000019221 8 7 0.000091827 -0.000056606 0.000071405 9 7 -0.000047799 -0.000041975 0.000025156 10 7 0.000023295 -0.000047039 -0.000071023 11 6 0.000048960 0.000084126 -0.000067439 12 6 -0.000019335 -0.000047552 0.000011199 13 6 -0.000168295 0.000039435 -0.000019461 14 6 0.000076740 -0.000192248 -0.000030842 15 6 -0.000040481 0.000142622 0.000063722 16 6 -0.000068396 -0.000078717 -0.000029908 17 6 0.000168234 0.000083650 0.000054935 18 6 0.000019193 -0.000070048 -0.000063331 19 6 -0.000073074 0.000043562 0.000086555 20 6 0.000101690 -0.000017652 -0.000048310 21 6 -0.000072252 -0.000000686 -0.000029380 22 6 0.000025113 -0.000102621 0.000065308 23 6 0.000069293 0.000043775 0.000009893 24 6 0.000008898 0.000071709 -0.000027430 25 6 0.000002900 0.000035826 0.000011139 26 6 0.000019535 0.000080520 -0.000023846 27 6 0.000034480 0.000079627 -0.000051214 28 6 0.000000201 -0.000029503 -0.000005986 29 6 -0.000033390 -0.000096062 0.000043065 30 6 -0.000005313 -0.000094153 -0.000034414 31 6 -0.000044220 0.000085347 0.000129165 32 1 0.000002085 -0.000003062 -0.000033774 33 1 0.000014033 0.000025706 -0.000025271 34 1 -0.000009985 -0.000010912 -0.000009541 35 1 -0.000001097 0.000023449 -0.000015276 36 1 0.000003010 0.000039124 0.000025703 37 1 -0.000004906 -0.000026710 0.000002345 38 1 0.000005577 -0.000040698 -0.000016895 39 1 -0.000011311 0.000002695 0.000032332 40 1 -0.000006692 0.000014508 0.000018782 41 1 0.000014029 -0.000000679 -0.000032791 42 1 0.000008985 0.000023568 -0.000001557 43 1 0.000052010 -0.000052938 -0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192248 RMS 0.000058819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138588 RMS 0.000031802 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= -2.35D-06 DEPred=-1.94D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8468D-02 Trust test= 1.21D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00466 0.01039 0.01090 0.01121 Eigenvalues --- 0.01450 0.01513 0.01570 0.01635 0.01787 Eigenvalues --- 0.01803 0.01823 0.01852 0.01921 0.02076 Eigenvalues --- 0.02099 0.02110 0.02141 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02296 0.02349 0.02384 0.02441 0.02499 Eigenvalues --- 0.02517 0.02559 0.02670 0.02878 0.02970 Eigenvalues --- 0.03746 0.04666 0.05277 0.05684 0.06564 Eigenvalues --- 0.07131 0.08776 0.09181 0.10910 0.12229 Eigenvalues --- 0.12816 0.15690 0.15873 0.15984 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16028 0.16283 Eigenvalues --- 0.16533 0.17628 0.17930 0.20450 0.20925 Eigenvalues --- 0.22019 0.22743 0.22960 0.23221 0.23371 Eigenvalues --- 0.23883 0.24128 0.24330 0.24460 0.24690 Eigenvalues --- 0.24859 0.24999 0.25000 0.25724 0.26327 Eigenvalues --- 0.28685 0.30308 0.30373 0.31028 0.31554 Eigenvalues --- 0.33024 0.33434 0.34190 0.34627 0.34996 Eigenvalues --- 0.35058 0.35102 0.35212 0.35320 0.35373 Eigenvalues --- 0.35403 0.35431 0.35581 0.35697 0.35777 Eigenvalues --- 0.35924 0.35972 0.36575 0.39048 0.40331 Eigenvalues --- 0.41933 0.42552 0.43574 0.45815 0.46505 Eigenvalues --- 0.46662 0.47289 0.47985 0.48875 0.49428 Eigenvalues --- 0.50746 0.50905 0.52031 0.52453 0.54327 Eigenvalues --- 0.54985 0.56510 0.57972 0.59484 0.60610 Eigenvalues --- 0.62802 0.66312 1.29610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.34369422D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15097 0.28543 0.00251 -0.87565 0.19381 RFO-DIIS coefs: 0.39589 -0.14613 0.01351 0.01707 -0.03740 Iteration 1 RMS(Cart)= 0.00128645 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29268 -0.00006 -0.00002 -0.00010 -0.00012 3.29255 R2 3.23924 0.00003 -0.00014 0.00016 0.00002 3.23926 R3 2.53799 0.00008 0.00048 -0.00022 0.00026 2.53825 R4 2.55210 -0.00006 -0.00044 0.00024 -0.00020 2.55190 R5 1.84785 0.00014 -0.00029 0.00036 0.00006 1.84791 R6 2.59936 -0.00011 -0.00003 -0.00014 -0.00018 2.59918 R7 2.56089 -0.00011 0.00019 -0.00025 -0.00006 2.56083 R8 2.50043 0.00000 0.00042 -0.00029 0.00013 2.50056 R9 2.55977 0.00001 -0.00030 0.00021 -0.00008 2.55969 R10 2.49605 0.00006 -0.00003 0.00009 0.00006 2.49611 R11 2.53252 0.00001 -0.00036 0.00026 -0.00010 2.53242 R12 2.74577 0.00000 0.00013 -0.00012 0.00001 2.74578 R13 2.45979 -0.00002 0.00015 -0.00012 0.00003 2.45982 R14 2.60249 -0.00010 -0.00008 -0.00007 -0.00014 2.60235 R15 2.19207 -0.00009 0.00005 -0.00008 -0.00002 2.19205 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 2.86845 -0.00002 -0.00021 0.00004 -0.00017 2.86828 R19 2.05236 0.00002 -0.00005 0.00006 0.00002 2.05238 R20 2.06493 0.00007 -0.00000 0.00010 0.00010 2.06503 R21 2.97903 0.00010 0.00087 -0.00002 0.00086 2.97988 R22 2.77273 0.00005 -0.00006 0.00007 0.00001 2.77274 R23 2.79034 0.00004 -0.00015 0.00008 -0.00008 2.79027 R24 2.77320 0.00003 -0.00003 0.00000 -0.00003 2.77317 R25 2.99813 -0.00001 -0.00053 0.00013 -0.00040 2.99774 R26 2.54547 -0.00003 -0.00014 0.00009 -0.00005 2.54542 R27 2.04478 0.00001 0.00001 0.00001 0.00001 2.04479 R28 2.73337 -0.00005 -0.00006 -0.00011 -0.00017 2.73319 R29 2.55769 -0.00005 0.00019 -0.00010 0.00009 2.55778 R30 2.05745 0.00001 -0.00009 0.00008 -0.00001 2.05744 R31 2.52973 0.00003 0.00025 -0.00009 0.00016 2.52988 R32 2.79174 -0.00001 0.00001 0.00001 0.00002 2.79176 R33 2.05047 0.00004 0.00001 0.00006 0.00007 2.05054 R34 2.58415 0.00001 0.00001 0.00001 0.00002 2.58416 R35 2.04102 0.00002 -0.00004 0.00006 0.00002 2.04104 R36 2.78910 -0.00000 0.00005 -0.00003 0.00002 2.78912 R37 2.64687 -0.00005 0.00001 -0.00005 -0.00004 2.64682 R38 2.64592 -0.00009 -0.00022 0.00005 -0.00017 2.64575 R39 2.61816 0.00004 0.00019 -0.00010 0.00009 2.61825 R40 2.04884 0.00004 -0.00005 0.00010 0.00004 2.04888 R41 2.64538 -0.00006 -0.00014 0.00003 -0.00011 2.64527 R42 2.04824 0.00003 -0.00007 0.00009 0.00002 2.04825 R43 2.64416 -0.00005 -0.00004 -0.00003 -0.00007 2.64409 R44 2.71199 0.00007 0.00010 0.00003 0.00013 2.71212 R45 2.61909 0.00006 0.00021 -0.00008 0.00013 2.61922 R46 2.04849 0.00002 -0.00010 0.00010 -0.00000 2.04849 R47 2.04708 0.00003 0.00003 0.00002 0.00005 2.04713 A1 1.55432 -0.00005 -0.00011 -0.00001 -0.00012 1.55420 A2 1.86564 0.00002 0.00015 0.00015 0.00030 1.86594 A3 1.79414 0.00003 -0.00053 0.00037 -0.00016 1.79398 A4 1.79368 0.00003 -0.00019 0.00015 -0.00004 1.79364 A5 1.91049 -0.00006 0.00023 -0.00022 0.00001 1.91049 A6 2.09545 0.00005 -0.00003 0.00001 -0.00002 2.09543 A7 2.27704 0.00001 -0.00022 0.00020 -0.00002 2.27702 A8 1.94931 0.00002 -0.00010 0.00009 -0.00001 1.94930 A9 2.00033 -0.00002 0.00033 -0.00023 0.00011 2.00043 A10 2.15908 -0.00001 -0.00022 0.00007 -0.00015 2.15893 A11 2.12378 0.00003 -0.00011 0.00016 0.00005 2.12382 A12 1.92611 0.00002 0.00016 -0.00007 0.00009 1.92620 A13 2.21320 -0.00004 -0.00002 -0.00014 -0.00016 2.21304 A14 2.14387 0.00002 -0.00013 0.00020 0.00007 2.14394 A15 1.92404 0.00008 0.00030 -0.00013 0.00017 1.92421 A16 1.89020 -0.00002 0.00001 -0.00000 0.00001 1.89021 A17 1.90580 -0.00005 -0.00023 -0.00002 -0.00025 1.90555 A18 1.96261 -0.00003 0.00001 -0.00001 -0.00000 1.96260 A19 1.87512 0.00001 0.00017 -0.00003 0.00013 1.87525 A20 1.90549 0.00001 -0.00027 0.00020 -0.00007 1.90542 A21 1.97532 -0.00002 0.00028 -0.00020 0.00008 1.97540 A22 2.00437 0.00002 -0.00001 -0.00006 -0.00007 2.00430 A23 2.00837 0.00001 -0.00027 0.00025 -0.00002 2.00835 A24 2.11423 0.00001 -0.00023 0.00013 -0.00010 2.11412 A25 2.11276 0.00001 0.00032 -0.00002 0.00030 2.11306 A26 2.02444 -0.00003 -0.00019 -0.00018 -0.00037 2.02407 A27 2.16525 0.00002 -0.00028 0.00014 -0.00014 2.16511 A28 1.95322 0.00001 -0.00009 0.00016 0.00008 1.95330 A29 2.07556 -0.00000 0.00059 -0.00016 0.00044 2.07600 A30 2.09373 -0.00001 0.00011 -0.00008 0.00003 2.09376 A31 2.09828 -0.00005 0.00010 -0.00020 -0.00010 2.09818 A32 2.08303 0.00004 -0.00001 0.00014 0.00013 2.08316 A33 2.10176 0.00001 -0.00008 0.00005 -0.00003 2.10173 A34 2.10759 -0.00003 -0.00040 0.00013 -0.00026 2.10732 A35 2.07567 -0.00003 0.00016 -0.00018 -0.00002 2.07565 A36 2.08373 0.00006 0.00023 0.00002 0.00025 2.08398 A37 2.04341 0.00002 -0.00006 0.00019 0.00012 2.04353 A38 2.06034 0.00001 0.00022 -0.00013 0.00009 2.06043 A39 2.16589 -0.00003 -0.00019 -0.00004 -0.00023 2.16566 A40 2.11707 -0.00001 -0.00016 -0.00005 -0.00021 2.11687 A41 2.05824 0.00005 -0.00008 0.00008 -0.00000 2.05824 A42 2.11109 -0.00004 -0.00012 -0.00000 -0.00012 2.11097 A43 2.10957 -0.00001 0.00025 -0.00007 0.00017 2.10975 A44 2.19283 -0.00002 0.00017 -0.00003 0.00014 2.19297 A45 2.02674 0.00002 -0.00033 0.00022 -0.00011 2.02663 A46 2.12839 0.00000 0.00016 0.00001 0.00017 2.12857 A47 1.92657 -0.00001 -0.00040 0.00011 -0.00029 1.92628 A48 1.94742 -0.00001 0.00003 -0.00018 -0.00015 1.94727 A49 1.99223 0.00004 0.00010 0.00001 0.00011 1.99235 A50 2.19489 0.00003 0.00003 0.00007 0.00010 2.19499 A51 2.09594 -0.00007 -0.00013 -0.00008 -0.00021 2.09573 A52 1.93169 0.00003 0.00017 -0.00005 0.00011 1.93180 A53 2.10249 -0.00003 -0.00043 0.00020 -0.00023 2.10226 A54 2.24895 -0.00000 0.00026 -0.00015 0.00011 2.24906 A55 1.99718 -0.00003 -0.00005 -0.00003 -0.00009 1.99709 A56 2.07835 -0.00002 0.00001 -0.00004 -0.00004 2.07831 A57 2.20761 0.00005 0.00004 0.00008 0.00012 2.20774 A58 2.11801 0.00004 0.00004 0.00005 0.00010 2.11811 A59 2.08799 -0.00002 0.00001 -0.00004 -0.00003 2.08796 A60 2.07719 -0.00003 -0.00006 -0.00001 -0.00007 2.07712 A61 2.10741 0.00002 0.00001 0.00002 0.00004 2.10745 A62 2.10270 -0.00002 0.00007 -0.00010 -0.00003 2.10266 A63 2.07301 0.00001 -0.00008 0.00008 -0.00000 2.07301 A64 2.08842 0.00003 -0.00005 0.00010 0.00005 2.08847 A65 2.09891 0.00001 -0.00009 0.00010 0.00001 2.09892 A66 2.09584 -0.00004 0.00014 -0.00020 -0.00006 2.09578 A67 2.09740 -0.00006 0.00011 -0.00020 -0.00009 2.09730 A68 2.09226 0.00004 -0.00000 0.00008 0.00007 2.09233 A69 2.09352 0.00003 -0.00010 0.00012 0.00002 2.09354 A70 2.08816 0.00004 -0.00015 0.00020 0.00005 2.08821 A71 2.09565 -0.00004 0.00019 -0.00022 -0.00004 2.09561 A72 2.09937 -0.00000 -0.00004 0.00003 -0.00001 2.09936 A73 2.10775 0.00000 0.00014 -0.00010 0.00003 2.10779 A74 2.08011 -0.00002 0.00008 -0.00010 -0.00003 2.08008 A75 2.09533 0.00002 -0.00021 0.00021 -0.00001 2.09532 A76 3.14187 -0.00002 0.00032 -0.00023 0.00009 3.14196 A77 3.14130 0.00001 0.00017 -0.00004 0.00013 3.14143 D1 0.00705 -0.00003 -0.00013 -0.00035 -0.00048 0.00657 D2 3.13176 -0.00001 0.00020 -0.00007 0.00013 3.13189 D3 -0.00806 0.00003 0.00017 0.00032 0.00048 -0.00757 D4 3.12270 0.00001 0.00022 -0.00003 0.00019 3.12289 D5 -0.85284 0.00001 0.00125 0.00022 0.00147 -0.85137 D6 1.67594 0.00002 0.00121 0.00008 0.00129 1.67723 D7 2.89856 -0.00001 0.00065 0.00019 0.00085 2.89940 D8 -0.00795 0.00001 -0.00005 0.00033 0.00028 -0.00768 D9 3.13437 0.00001 -0.00006 0.00015 0.00009 3.13447 D10 0.00682 -0.00002 0.00022 -0.00043 -0.00021 0.00661 D11 -3.13273 0.00000 -0.00036 0.00037 0.00000 -3.13272 D12 -0.00106 -0.00001 0.00027 -0.00019 0.00008 -0.00097 D13 3.12084 -0.00002 -0.00090 -0.00035 -0.00125 3.11959 D14 0.00570 -0.00000 -0.00013 -0.00009 -0.00023 0.00547 D15 -3.13661 0.00000 -0.00013 0.00008 -0.00005 -3.13666 D16 -0.00386 0.00002 -0.00032 0.00041 0.00008 -0.00378 D17 3.13578 -0.00000 0.00023 -0.00035 -0.00012 3.13566 D18 -3.12305 0.00003 0.00100 0.00059 0.00160 -3.12145 D19 0.01660 0.00001 0.00156 -0.00016 0.00140 0.01799 D20 -0.83739 -0.00001 -0.00154 -0.00008 -0.00162 -0.83901 D21 -2.99129 -0.00001 -0.00175 0.00003 -0.00173 -2.99302 D22 1.21876 0.00001 -0.00130 -0.00020 -0.00151 1.21725 D23 2.27979 -0.00003 -0.00299 -0.00028 -0.00327 2.27653 D24 0.12589 -0.00003 -0.00320 -0.00018 -0.00338 0.12252 D25 -1.94725 -0.00000 -0.00275 -0.00041 -0.00316 -1.95040 D26 -0.00392 0.00002 0.00006 0.00027 0.00033 -0.00360 D27 -3.12968 0.00000 -0.00026 0.00001 -0.00025 -3.12993 D28 -0.00256 0.00000 0.00008 -0.00002 0.00006 -0.00250 D29 -3.13480 0.00000 0.00030 -0.00018 0.00012 -3.13468 D30 1.17880 -0.00001 -0.00081 -0.00007 -0.00089 1.17791 D31 -1.30699 -0.00003 -0.00087 0.00016 -0.00072 -1.30770 D32 -2.61322 0.00000 -0.00041 0.00005 -0.00035 -2.61357 D33 -2.99323 0.00000 -0.00058 -0.00018 -0.00076 -2.99398 D34 0.80417 -0.00002 -0.00064 0.00005 -0.00058 0.80359 D35 -0.50206 0.00001 -0.00017 -0.00005 -0.00022 -0.50228 D36 -0.89617 0.00000 -0.00080 0.00005 -0.00076 -0.89693 D37 2.90122 -0.00002 -0.00086 0.00028 -0.00059 2.90064 D38 1.59500 0.00001 -0.00040 0.00017 -0.00022 1.59477 D39 -0.03158 -0.00002 -0.00126 0.00041 -0.00085 -0.03243 D40 -2.58278 -0.00002 -0.00019 0.00015 -0.00004 -2.58282 D41 2.44415 -0.00001 -0.00110 0.00013 -0.00097 2.44318 D42 -0.10706 -0.00002 -0.00003 -0.00013 -0.00016 -0.10722 D43 0.07994 0.00002 0.00048 0.00014 0.00063 0.08056 D44 2.67754 0.00000 0.00019 0.00013 0.00032 2.67786 D45 -2.39984 0.00002 -0.00013 0.00017 0.00005 -2.39979 D46 0.19776 -0.00000 -0.00042 0.00016 -0.00025 0.19751 D47 -2.87657 -0.00001 0.00143 -0.00012 0.00131 -2.87526 D48 0.28183 -0.00001 0.00073 0.00021 0.00094 0.28277 D49 -0.25523 0.00000 0.00042 0.00012 0.00054 -0.25468 D50 2.90318 0.00000 -0.00027 0.00045 0.00018 2.90335 D51 2.30779 0.00000 0.00144 -0.00002 0.00142 2.30921 D52 -0.81699 -0.00000 0.00074 0.00031 0.00105 -0.81594 D53 0.02292 -0.00001 -0.00196 0.00019 -0.00177 0.02115 D54 3.06618 -0.00000 -0.00147 0.00024 -0.00123 3.06495 D55 -2.54902 -0.00000 -0.00089 0.00004 -0.00086 -2.54988 D56 0.49424 0.00000 -0.00041 0.00009 -0.00032 0.49392 D57 1.17789 0.00000 -0.00210 0.00021 -0.00190 1.17600 D58 -2.06204 0.00001 -0.00162 0.00026 -0.00136 -2.06339 D59 -0.23434 -0.00003 -0.00099 -0.00009 -0.00108 -0.23542 D60 -2.57233 0.00000 -0.00072 0.00005 -0.00067 -2.57301 D61 2.28164 -0.00003 0.00007 -0.00016 -0.00010 2.28155 D62 -0.05635 0.00000 0.00033 -0.00003 0.00031 -0.05604 D63 3.12903 0.00001 -0.00003 0.00009 0.00005 3.12908 D64 -0.20704 -0.00000 -0.00009 -0.00005 -0.00014 -0.20719 D65 -0.02956 0.00001 0.00067 -0.00025 0.00043 -0.02913 D66 2.91756 0.00000 0.00062 -0.00039 0.00023 2.91779 D67 -2.84781 -0.00002 -0.00045 -0.00028 -0.00073 -2.84854 D68 0.46260 -0.00001 -0.00018 -0.00040 -0.00058 0.46202 D69 0.48469 -0.00001 -0.00033 -0.00017 -0.00051 0.48418 D70 -2.48809 0.00000 -0.00006 -0.00030 -0.00036 -2.48845 D71 -0.25233 0.00004 0.00038 0.00039 0.00078 -0.25155 D72 2.70923 0.00003 0.00014 0.00052 0.00066 2.70989 D73 2.79399 -0.00001 0.00052 -0.00028 0.00024 2.79423 D74 -0.24628 -0.00002 0.00001 -0.00034 -0.00032 -0.24660 D75 -0.04860 -0.00003 -0.00054 -0.00034 -0.00089 -0.04949 D76 3.07519 -0.00001 -0.00019 -0.00005 -0.00024 3.07495 D77 1.28663 0.00001 0.00027 -0.00041 -0.00014 1.28649 D78 -1.87277 0.00003 0.00063 -0.00012 0.00051 -1.87226 D79 -2.66693 -0.00002 -0.00017 -0.00044 -0.00060 -2.66753 D80 0.45686 -0.00000 0.00019 -0.00014 0.00004 0.45690 D81 0.00781 -0.00003 -0.00017 -0.00024 -0.00042 0.00739 D82 3.13924 -0.00002 -0.00042 -0.00006 -0.00048 3.13876 D83 -3.12179 -0.00000 -0.00023 0.00014 -0.00009 -3.12188 D84 0.00964 0.00000 -0.00047 0.00032 -0.00015 0.00949 D85 -2.95221 0.00000 0.00020 0.00002 0.00022 -2.95199 D86 0.18990 0.00000 0.00022 0.00001 0.00023 0.19013 D87 0.19997 -0.00000 0.00046 -0.00017 0.00028 0.20026 D88 -2.94110 -0.00000 0.00047 -0.00018 0.00029 -2.94081 D89 -3.13208 0.00000 0.00000 0.00001 0.00002 -3.13206 D90 0.02171 0.00000 -0.00008 0.00011 0.00003 0.02175 D91 0.00900 0.00000 -0.00001 0.00002 0.00001 0.00900 D92 -3.12040 0.00000 -0.00009 0.00011 0.00002 -3.12037 D93 3.13408 -0.00000 -0.00000 -0.00002 -0.00002 3.13406 D94 -0.00629 -0.00000 0.00012 -0.00012 0.00000 -0.00629 D95 -0.00700 -0.00000 0.00001 -0.00002 -0.00001 -0.00701 D96 3.13581 -0.00000 0.00013 -0.00012 0.00001 3.13582 D97 -0.00485 0.00000 -0.00002 0.00002 -0.00000 -0.00485 D98 -3.14021 0.00000 -0.00001 0.00002 0.00000 -3.14020 D99 3.12475 -0.00000 0.00006 -0.00008 -0.00002 3.12473 D100 -0.01061 -0.00000 0.00007 -0.00008 -0.00001 -0.01062 D101 -0.00140 -0.00000 0.00005 -0.00005 0.00000 -0.00140 D102 -3.13981 -0.00000 0.00008 -0.00006 0.00003 -3.13978 D103 3.13397 -0.00000 0.00004 -0.00005 -0.00000 3.13397 D104 -0.00443 -0.00000 0.00008 -0.00006 0.00002 -0.00442 D105 0.00337 0.00000 -0.00005 0.00004 -0.00001 0.00336 D106 -3.14001 0.00000 -0.00003 0.00003 -0.00000 -3.14002 D107 -3.14142 0.00000 -0.00008 0.00005 -0.00003 -3.14145 D108 -0.00161 -0.00000 -0.00006 0.00004 -0.00003 -0.00164 D109 0.00089 0.00000 0.00002 -0.00001 0.00001 0.00091 D110 3.14126 0.00000 -0.00010 0.00009 -0.00001 3.14125 D111 -3.13891 0.00000 0.00000 0.00001 0.00001 -3.13890 D112 0.00145 0.00000 -0.00012 0.00011 -0.00001 0.00144 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.009031 0.000006 NO RMS Displacement 0.001287 0.000004 NO Predicted change in Energy=-6.170296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729954 5.240286 7.314604 2 9 0 -1.082308 8.018221 3.890976 3 9 0 3.942375 9.707054 4.063237 4 8 0 3.113609 5.632661 4.849313 5 1 0 3.279648 5.419382 3.909536 6 7 0 5.209304 7.485394 0.926357 7 7 0 4.345601 6.051275 2.432888 8 7 0 4.956370 7.084400 3.060870 9 7 0 2.067511 7.504866 8.473859 10 7 0 -0.543523 9.411727 15.372389 11 6 0 4.521547 6.340589 1.156145 12 6 0 5.460447 7.926493 2.148372 13 6 0 4.960563 7.153960 4.512202 14 6 0 3.562557 6.916613 5.053546 15 6 0 2.450624 8.030472 4.956127 16 6 0 1.092160 7.560245 4.619008 17 6 0 0.152599 8.436330 4.213981 18 6 0 0.395946 9.854920 4.356442 19 6 0 1.685868 10.264289 4.333501 20 6 0 2.693955 9.394354 4.472216 21 6 0 3.120383 7.537835 6.307121 22 6 0 2.339378 6.871650 7.369547 23 6 0 1.069177 5.464777 8.880254 24 6 0 1.346933 6.720018 9.346323 25 6 0 0.942481 7.281798 10.649865 26 6 0 0.410505 6.470194 11.659859 27 6 0 0.024512 7.012761 12.874885 28 6 0 0.172924 8.386614 13.098457 29 6 0 0.709891 9.207399 12.100598 30 6 0 1.090255 8.653472 10.888339 31 6 0 -0.223279 8.953298 14.356100 32 1 0 4.140504 5.702701 0.372069 33 1 0 5.989224 8.829406 2.413983 34 1 0 0.855636 6.508761 4.715359 35 1 0 -0.441820 10.492916 4.633013 36 1 0 3.766763 8.309847 6.711641 37 1 0 0.511739 4.672507 9.357881 38 1 0 0.303935 5.401982 11.507870 39 1 0 -0.385040 6.377123 13.651446 40 1 0 0.825478 10.270872 12.275949 41 1 0 1.506432 9.282867 10.111046 42 1 0 5.360681 8.119894 4.806184 43 1 0 5.603501 6.363770 4.907640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229434 0.000000 3 F 5.951320 5.303703 0.000000 4 O 2.854140 4.920877 4.231483 0.000000 5 H 3.745412 5.077498 4.341309 0.977874 0.000000 6 N 7.612889 6.975476 4.047333 4.818106 4.109907 7 N 5.597362 5.954586 4.023102 2.744477 1.927702 8 N 5.648430 6.166582 2.985170 2.949889 2.510760 9 N 2.566348 5.584597 5.274308 4.211509 5.162516 10 N 9.354011 11.578212 12.169938 11.763973 12.726054 11 C 6.850567 6.457317 4.485500 4.015338 3.157863 12 C 6.915363 6.771465 3.023516 4.250224 3.760744 13 C 4.685343 6.135892 2.785062 2.416451 2.489466 14 C 3.358704 4.913236 2.985219 1.375426 1.905386 15 C 3.723831 3.690028 2.415264 2.490071 2.932649 16 C 3.613202 2.338394 3.611287 2.802655 3.141935 17 C 4.724046 1.343185 3.999982 4.126958 4.355812 18 C 5.641378 2.403197 3.561599 5.045402 5.309375 19 C 5.842049 3.592137 2.339952 4.874062 5.117911 20 C 5.124914 4.061003 1.350406 3.803767 4.057099 21 C 2.868283 4.871462 3.227413 2.398945 3.203377 22 C 1.742345 5.012287 4.641207 2.913092 3.868445 23 C 1.714142 6.003487 7.032484 4.522871 5.440246 24 C 2.542478 6.111249 6.600735 4.952432 5.914871 25 C 3.988967 7.093989 7.633145 6.409357 7.373126 26 C 4.704770 8.061044 8.981093 7.375077 8.330888 27 C 6.080044 9.107504 10.012692 8.709592 9.670173 28 C 6.765847 9.299948 9.878639 9.180428 10.143593 29 C 6.299544 8.486697 8.677429 8.434319 9.383295 30 C 4.983035 7.354364 7.471722 7.049049 7.997279 31 C 8.196600 10.541874 11.129413 10.608508 11.571074 32 H 7.363652 6.709852 5.449663 4.594033 3.651714 33 H 7.418844 7.269532 2.771263 4.941576 4.605078 34 H 3.021512 2.591082 4.492471 2.425682 2.777037 35 H 6.284716 2.661758 4.490366 6.025773 6.333522 36 H 3.732875 5.617356 2.999512 3.325988 4.055103 37 H 2.445691 6.604683 8.071504 5.293279 6.156590 38 H 4.432060 8.172114 9.337796 7.230757 8.160260 39 H 6.776516 9.922005 11.033980 9.501174 10.452369 40 H 7.123190 8.889424 8.802362 9.050053 9.977815 41 H 4.920622 6.854938 6.533738 6.602488 7.518613 42 H 5.269392 6.508460 2.254471 3.352241 3.525257 43 H 4.696813 6.962102 3.827519 2.595667 2.699698 6 7 8 9 10 6 N 0.000000 7 N 2.252180 0.000000 8 N 2.186531 1.354529 0.000000 9 N 8.175331 6.617851 6.150020 0.000000 10 N 15.668236 14.234706 13.683522 7.618617 0.000000 11 C 1.355135 1.320882 2.090527 7.805560 15.400922 12 C 1.323239 2.200063 1.340100 7.190381 14.598911 13 C 3.609709 2.432620 1.453003 4.918091 12.382897 14 C 4.479841 2.868765 2.437544 3.778856 11.382619 15 C 4.913906 3.724902 3.281130 3.577356 10.925717 16 C 5.531018 4.200118 4.193608 3.976714 11.033523 17 C 6.105982 5.142182 5.121874 4.762465 11.222568 18 C 6.367775 5.810985 5.491061 5.026928 11.064814 19 C 5.634314 5.332541 4.735765 4.990254 11.293985 20 C 4.748076 4.250055 3.527932 4.469423 11.370810 21 C 5.772258 4.326742 3.756939 2.409228 9.955640 22 C 7.080103 5.391526 5.045652 1.301683 8.877420 23 C 9.191736 7.255857 7.183222 2.307334 7.767048 24 C 9.295135 7.565369 7.257253 1.377103 6.865318 25 C 10.620445 8.978537 8.587381 2.459767 5.389530 26 C 11.801151 10.039794 9.746012 3.737220 4.831735 27 C 13.033525 11.341586 10.983772 4.876991 3.509306 28 C 13.203687 11.688430 11.195100 5.074825 2.595172 29 C 12.168553 10.800191 10.210602 4.230247 3.509617 30 C 10.843065 9.426737 8.870068 2.846759 4.832275 31 C 14.561102 13.094250 12.565976 6.476606 1.159982 32 H 2.151177 2.100129 3.131195 8.554771 16.146411 33 H 2.151204 3.227982 2.128449 7.338687 14.523641 34 H 5.853612 4.195095 4.459228 4.072737 11.133604 35 H 7.397276 6.891163 6.574958 5.475152 10.794142 36 H 6.019149 4.872774 4.030510 2.576987 9.736594 37 H 10.053360 8.034614 8.076157 3.350251 7.729689 38 H 11.847855 9.955498 9.789151 4.091154 5.633006 39 H 13.944635 12.179540 11.882391 5.839026 3.492218 40 H 12.481589 11.273071 10.589408 4.863057 3.492883 41 H 10.064824 8.801033 8.151092 2.481225 5.648066 42 H 3.934280 3.307886 2.069259 4.967400 12.172639 43 H 4.155002 2.793630 2.085340 5.150072 12.513469 11 12 13 14 15 11 C 0.000000 12 C 2.093117 0.000000 13 C 3.481008 2.536609 0.000000 14 C 4.054774 3.614122 1.517830 0.000000 15 C 4.645890 4.117443 2.695393 1.576886 0.000000 16 C 5.023911 5.031910 3.891147 2.589585 1.476545 17 C 5.729764 5.718385 4.984970 3.826516 2.448758 18 C 6.293886 5.851801 5.306145 4.375732 2.812460 19 C 5.790690 4.948487 4.519924 3.904788 2.441814 20 C 4.864350 3.899788 3.187237 2.689166 1.467499 21 C 5.470759 4.787708 2.599107 1.467271 1.586333 22 C 6.606834 6.173689 3.887768 2.619552 2.679523 23 C 8.505748 8.406042 6.089015 4.792543 4.887735 24 C 8.792107 8.377773 6.051063 4.834830 4.712669 25 C 10.189519 9.648992 7.337046 6.190069 5.937480 26 C 11.280313 10.866974 8.500563 7.333355 7.178898 27 C 12.569964 12.059950 9.711798 8.584891 8.344368 28 C 12.873055 12.168565 9.907811 8.852746 8.462404 29 C 11.938525 11.102041 8.936923 7.940174 7.447065 30 C 10.575386 9.798679 7.608085 6.570675 6.117996 31 C 14.268091 13.505099 11.269968 10.247837 9.816356 32 H 1.080218 3.137317 4.463110 4.870711 5.411821 33 H 3.151261 1.079540 2.875375 4.063838 4.429727 34 H 5.112259 5.459274 4.160286 2.758285 2.217556 35 H 7.346118 6.899038 6.352084 5.385335 3.812383 36 H 5.942323 4.882515 2.756586 2.175334 2.211809 37 H 9.280599 9.330335 7.030665 5.733307 5.866058 38 H 11.217283 10.980117 8.584462 7.387220 7.378520 39 H 13.424175 12.995807 10.616249 9.476205 9.294253 40 H 12.359535 11.381866 9.332195 8.420557 7.825618 41 H 9.896371 8.993229 6.914501 5.950220 5.388245 42 H 4.146426 2.666706 1.086070 2.177687 2.915290 43 H 3.904468 3.174292 1.092767 2.119522 3.566635 16 17 18 19 20 16 C 0.000000 17 C 1.346976 0.000000 18 C 2.412299 1.446344 0.000000 19 C 2.783138 2.388856 1.353517 0.000000 20 C 2.439518 2.728183 2.346565 1.338757 0.000000 21 C 2.638923 3.741159 4.073891 3.658765 2.644877 22 C 3.097609 4.145819 4.664293 4.599419 3.858016 23 C 4.748655 5.607525 6.339673 6.639924 6.124726 24 C 4.808159 5.541939 5.969162 6.148587 5.720442 25 C 6.039137 6.586157 6.821058 7.024553 6.759726 26 C 7.157265 7.705408 8.049626 8.348487 8.088700 27 C 8.342608 8.778053 8.987753 9.289122 9.132511 28 C 8.569068 8.884638 8.867270 9.090606 9.043404 29 C 7.670295 7.943793 7.777519 7.899200 7.884394 30 C 6.363934 6.743397 6.677666 6.776090 6.654877 31 C 9.923806 10.162239 10.059300 10.286692 10.314840 32 H 5.547916 6.175468 6.865702 6.521217 5.703684 33 H 5.518527 6.120514 6.009124 4.925678 3.926103 34 H 1.082056 2.112146 3.396603 3.865112 3.430041 35 H 3.309660 2.181391 1.088753 2.160795 3.326527 36 H 3.477717 4.395051 4.392791 3.715578 2.709630 37 H 5.579680 6.383968 7.203138 7.608614 7.136359 38 H 7.261942 7.901327 8.424965 8.776294 8.435143 39 H 9.228588 9.674458 9.955005 10.306446 10.141112 40 H 8.126953 8.295398 7.942047 7.988918 8.072034 41 H 5.770747 6.109407 5.888624 5.863055 5.763596 42 H 4.309120 5.251185 5.278368 4.280901 2.974426 43 H 4.676223 5.872733 6.293693 5.558015 4.223682 21 22 23 24 25 21 C 0.000000 22 C 1.477336 0.000000 23 C 3.889220 2.423827 0.000000 24 C 3.612575 2.217111 1.367479 0.000000 25 C 4.865002 3.588876 2.539516 1.475941 0.000000 26 C 6.093858 4.721069 3.028352 2.508338 1.400638 27 C 7.279811 5.973882 4.409610 3.779583 2.421933 28 C 7.451858 6.309441 5.208996 4.270170 2.794358 29 C 6.493250 5.522119 4.950446 3.765490 2.422119 30 C 5.133578 4.137281 3.768372 2.486351 1.400070 31 C 8.830044 7.727379 6.620053 5.705345 4.229549 32 H 6.295491 7.319508 9.048694 9.453899 10.879062 33 H 5.005489 6.458467 8.794330 8.605679 9.782354 34 H 2.953265 3.062334 4.299052 4.661741 5.985273 35 H 4.921832 5.323274 6.753098 6.296800 6.959172 36 H 1.085101 2.130417 4.480432 3.914675 4.954096 37 H 4.931761 3.482810 1.080072 2.211330 2.943325 38 H 6.288246 4.840317 2.737500 2.738128 2.162781 39 H 8.220363 6.865076 5.070641 4.653106 3.404444 40 H 6.954351 6.157872 5.889710 4.632838 3.404762 41 H 4.485512 3.744807 4.035326 2.679261 2.147707 42 H 2.758720 4.154181 6.485730 6.219541 7.373704 43 H 3.082669 4.119882 6.095075 6.160129 7.452586 26 27 28 29 30 26 C 0.000000 27 C 1.385517 0.000000 28 C 2.408044 1.399816 0.000000 29 C 2.788579 2.426046 1.399193 0.000000 30 C 2.413298 2.788208 2.407764 1.386032 0.000000 31 C 3.719839 2.453789 1.435191 2.454111 3.720300 32 H 11.912856 13.227927 13.598016 12.712608 11.340327 33 H 11.053244 12.178196 12.173060 11.038331 9.790074 34 H 6.958858 8.217217 8.617932 7.864200 6.539152 35 H 8.141580 8.958650 8.745179 7.664452 6.697754 36 H 6.255690 7.326148 7.328915 6.260266 4.972583 37 H 2.922504 4.252469 5.282168 5.303490 4.304075 38 H 1.084221 2.131060 3.384548 3.872638 3.402103 39 H 2.146619 1.083889 2.157586 3.408000 3.872083 40 H 3.872587 3.408161 2.157029 1.084013 2.147453 41 H 3.392788 3.871470 3.392070 2.144410 1.083294 42 H 8.613862 9.736754 9.784976 8.719002 7.450762 43 H 8.518861 9.747989 10.033571 9.152720 7.834595 31 32 33 34 35 31 C 0.000000 32 H 15.005402 0.000000 33 H 13.461972 4.166949 0.000000 34 H 10.004184 5.504930 6.085675 0.000000 35 H 9.846654 7.880323 7.003548 4.190902 0.000000 36 H 8.647093 6.864915 4.866121 3.962790 5.176742 37 H 6.621753 9.745463 9.772429 5.004308 7.557169 38 H 4.582817 11.782010 11.259153 6.904168 8.587049 39 H 2.675702 14.045542 13.150114 9.022763 9.913381 40 H 2.676363 13.174216 11.224993 8.444934 7.750472 41 H 4.595759 10.705307 8.918846 6.101855 5.938750 42 H 11.093965 5.195482 2.573149 4.785334 6.271383 43 H 11.398702 4.811318 3.527955 4.753968 7.326061 36 37 38 39 40 36 H 0.000000 37 H 5.552297 0.000000 38 H 6.591712 2.279861 0.000000 39 H 8.314673 4.705808 2.453672 0.000000 40 H 6.592291 6.321016 4.956617 4.303328 0.000000 41 H 4.196644 4.776200 4.296323 4.955346 2.475209 42 H 2.491470 7.490972 8.824416 10.690614 8.999565 43 H 3.227265 6.970728 8.519006 10.597969 9.611812 41 42 43 41 H 0.000000 42 H 6.659527 0.000000 43 H 7.237578 1.775732 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): 0.3259470 0.0643721 0.0619558 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 2863.8830581675 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 = 2863.8489100754 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.001242 0.001088 -0.000685 Rot= 1.000000 -0.000025 0.000012 0.000057 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2844 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2248 183. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458771 A.U. after 8 cycles NFock= 8 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 0.000016841 0.000048818 -0.000029824 2 9 -0.000003132 0.000013071 0.000000122 3 9 0.000003986 0.000031854 -0.000020682 4 8 -0.000003893 0.000120056 0.000129618 5 1 0.000032425 -0.000035903 -0.000104069 6 7 -0.000028481 -0.000081419 0.000128316 7 7 0.000013505 -0.000011872 -0.000029171 8 7 0.000058715 -0.000014699 0.000117322 9 7 -0.000008215 -0.000037339 -0.000015029 10 7 0.000011518 -0.000039816 -0.000050915 11 6 -0.000007593 0.000055503 -0.000100876 12 6 -0.000015321 0.000044908 -0.000073067 13 6 -0.000041216 0.000014553 -0.000002903 14 6 -0.000007193 -0.000135774 -0.000017675 15 6 -0.000026048 0.000092902 -0.000017808 16 6 -0.000015750 -0.000075135 -0.000008257 17 6 0.000025453 0.000041101 0.000032820 18 6 0.000035693 -0.000051441 -0.000030336 19 6 -0.000043987 0.000026628 0.000054396 20 6 -0.000000801 -0.000029977 -0.000001251 21 6 -0.000008015 0.000012645 -0.000023839 22 6 0.000002152 -0.000035839 0.000026387 23 6 0.000007015 0.000005978 0.000017649 24 6 -0.000000459 0.000025549 -0.000010639 25 6 0.000003216 -0.000015399 0.000009871 26 6 -0.000000712 0.000050053 0.000014629 27 6 0.000029492 0.000009505 -0.000068976 28 6 -0.000009065 0.000004526 0.000023781 29 6 -0.000008588 -0.000080028 -0.000013858 30 6 -0.000004431 0.000007850 0.000003832 31 6 -0.000015550 0.000060548 0.000067892 32 1 0.000000458 -0.000007848 -0.000017373 33 1 0.000009381 0.000017846 -0.000014111 34 1 -0.000005285 -0.000003252 0.000000308 35 1 -0.000014947 0.000012332 -0.000016848 36 1 0.000001515 0.000014091 0.000023833 37 1 -0.000008739 -0.000011558 0.000013890 38 1 0.000004499 -0.000027684 -0.000013000 39 1 -0.000008072 -0.000001690 0.000022485 40 1 -0.000004021 0.000016716 0.000013314 41 1 0.000007381 -0.000004795 -0.000014955 42 1 0.000005862 0.000005007 -0.000004253 43 1 0.000020406 -0.000030571 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135774 RMS 0.000039895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113205 RMS 0.000021351 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= -6.95D-07 DEPred=-6.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.14D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00417 0.01053 0.01090 0.01134 Eigenvalues --- 0.01356 0.01459 0.01538 0.01630 0.01787 Eigenvalues --- 0.01805 0.01824 0.01858 0.01908 0.02060 Eigenvalues --- 0.02099 0.02109 0.02152 0.02155 0.02159 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02217 Eigenvalues --- 0.02301 0.02376 0.02412 0.02434 0.02484 Eigenvalues --- 0.02520 0.02612 0.02690 0.02887 0.03202 Eigenvalues --- 0.03757 0.04635 0.05258 0.05721 0.06605 Eigenvalues --- 0.07334 0.08636 0.09182 0.10899 0.12131 Eigenvalues --- 0.12869 0.15778 0.15871 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16034 0.16088 Eigenvalues --- 0.16567 0.17685 0.18013 0.20401 0.20913 Eigenvalues --- 0.22017 0.22670 0.22992 0.23075 0.23327 Eigenvalues --- 0.23872 0.24139 0.24218 0.24509 0.24634 Eigenvalues --- 0.24879 0.24995 0.25002 0.25748 0.26232 Eigenvalues --- 0.28586 0.30153 0.30368 0.31122 0.31968 Eigenvalues --- 0.33083 0.33468 0.34183 0.34597 0.35009 Eigenvalues --- 0.35039 0.35103 0.35195 0.35324 0.35378 Eigenvalues --- 0.35401 0.35431 0.35580 0.35706 0.35751 Eigenvalues --- 0.35923 0.35976 0.36605 0.38788 0.40305 Eigenvalues --- 0.41942 0.42552 0.43668 0.45849 0.46382 Eigenvalues --- 0.46684 0.47775 0.48067 0.48445 0.49435 Eigenvalues --- 0.50453 0.51043 0.52212 0.52445 0.54302 Eigenvalues --- 0.55354 0.56021 0.57481 0.59298 0.60582 Eigenvalues --- 0.62853 0.66395 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.56407798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20641 0.14418 -0.32437 -0.33946 0.32975 RFO-DIIS coefs: 0.09688 -0.14544 0.02542 0.01239 -0.00575 Iteration 1 RMS(Cart)= 0.00077913 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29255 -0.00004 -0.00012 -0.00001 -0.00013 3.29242 R2 3.23926 0.00003 0.00001 0.00006 0.00007 3.23932 R3 2.53825 -0.00000 0.00021 -0.00011 0.00010 2.53835 R4 2.55190 0.00002 -0.00016 0.00012 -0.00005 2.55185 R5 1.84791 0.00011 0.00007 0.00008 0.00015 1.84807 R6 2.59918 -0.00009 -0.00012 -0.00009 -0.00021 2.59897 R7 2.56083 -0.00008 -0.00004 -0.00008 -0.00012 2.56071 R8 2.50056 -0.00004 0.00007 -0.00008 -0.00001 2.50055 R9 2.55969 0.00007 -0.00011 0.00016 0.00005 2.55974 R10 2.49611 0.00003 0.00005 0.00001 0.00006 2.49616 R11 2.53242 0.00004 -0.00007 0.00009 0.00003 2.53245 R12 2.74578 -0.00001 -0.00002 -0.00000 -0.00002 2.74576 R13 2.45982 -0.00003 0.00001 -0.00003 -0.00002 2.45981 R14 2.60235 -0.00003 -0.00012 0.00002 -0.00010 2.60225 R15 2.19205 -0.00006 -0.00003 -0.00001 -0.00003 2.19201 R16 2.04132 0.00002 0.00002 0.00001 0.00003 2.04135 R17 2.04003 0.00001 0.00002 0.00001 0.00002 2.04006 R18 2.86828 0.00001 -0.00018 0.00014 -0.00004 2.86824 R19 2.05238 0.00000 0.00003 -0.00002 0.00001 2.05239 R20 2.06503 0.00003 0.00011 -0.00002 0.00009 2.06512 R21 2.97988 0.00006 0.00062 -0.00001 0.00061 2.98050 R22 2.77274 0.00001 -0.00002 -0.00002 -0.00003 2.77271 R23 2.79027 0.00003 -0.00001 -0.00001 -0.00003 2.79024 R24 2.77317 0.00002 0.00004 -0.00009 -0.00006 2.77312 R25 2.99774 0.00000 -0.00027 0.00013 -0.00014 2.99760 R26 2.54542 0.00001 -0.00005 0.00006 0.00000 2.54542 R27 2.04479 0.00000 0.00002 -0.00001 0.00000 2.04479 R28 2.73319 -0.00004 -0.00013 -0.00003 -0.00016 2.73303 R29 2.55778 -0.00004 0.00005 -0.00000 0.00004 2.55782 R30 2.05744 0.00001 -0.00000 0.00003 0.00002 2.05747 R31 2.52988 0.00001 0.00013 -0.00002 0.00011 2.52999 R32 2.79176 -0.00001 -0.00002 0.00003 0.00001 2.79177 R33 2.05054 0.00002 0.00007 -0.00002 0.00005 2.05060 R34 2.58416 -0.00000 0.00000 0.00001 0.00001 2.58417 R35 2.04104 0.00002 0.00003 -0.00000 0.00003 2.04107 R36 2.78912 -0.00001 0.00000 -0.00001 -0.00000 2.78912 R37 2.64682 -0.00003 -0.00005 0.00001 -0.00004 2.64678 R38 2.64575 -0.00002 -0.00016 0.00008 -0.00008 2.64567 R39 2.61825 -0.00001 0.00007 -0.00006 0.00001 2.61826 R40 2.04888 0.00003 0.00005 0.00000 0.00005 2.04893 R41 2.64527 -0.00001 -0.00010 0.00006 -0.00004 2.64522 R42 2.04825 0.00002 0.00002 0.00001 0.00004 2.04829 R43 2.64409 -0.00002 -0.00007 0.00002 -0.00005 2.64404 R44 2.71212 0.00002 0.00013 -0.00006 0.00007 2.71219 R45 2.61922 -0.00000 0.00012 -0.00007 0.00004 2.61927 R46 2.04849 0.00002 0.00000 0.00003 0.00003 2.04852 R47 2.04713 0.00001 0.00005 -0.00002 0.00003 2.04716 A1 1.55420 -0.00000 -0.00010 0.00005 -0.00005 1.55416 A2 1.86594 0.00001 0.00024 -0.00013 0.00011 1.86605 A3 1.79398 0.00009 -0.00022 0.00031 0.00009 1.79407 A4 1.79364 0.00003 -0.00016 0.00022 0.00006 1.79370 A5 1.91049 -0.00005 0.00008 -0.00015 -0.00007 1.91042 A6 2.09543 0.00004 -0.00004 0.00006 0.00002 2.09545 A7 2.27702 0.00001 -0.00006 0.00008 0.00003 2.27705 A8 1.94930 0.00002 -0.00001 0.00003 0.00002 1.94931 A9 2.00043 -0.00005 0.00022 -0.00029 -0.00007 2.00036 A10 2.15893 0.00002 -0.00021 0.00019 -0.00001 2.15892 A11 2.12382 0.00003 -0.00002 0.00010 0.00008 2.12391 A12 1.92620 -0.00002 0.00008 -0.00009 -0.00001 1.92619 A13 2.21304 -0.00001 -0.00017 0.00006 -0.00011 2.21293 A14 2.14394 0.00003 0.00008 0.00004 0.00012 2.14406 A15 1.92421 0.00003 0.00007 0.00004 0.00011 1.92432 A16 1.89021 -0.00002 0.00001 -0.00004 -0.00004 1.89018 A17 1.90555 -0.00001 -0.00020 0.00005 -0.00015 1.90540 A18 1.96260 -0.00001 -0.00001 0.00002 0.00001 1.96261 A19 1.87525 0.00000 0.00015 -0.00008 0.00007 1.87532 A20 1.90542 0.00001 -0.00003 0.00002 -0.00001 1.90541 A21 1.97540 -0.00000 0.00003 0.00001 0.00004 1.97543 A22 2.00430 -0.00001 0.00007 -0.00010 -0.00003 2.00427 A23 2.00835 0.00000 -0.00011 0.00007 -0.00004 2.00830 A24 2.11412 0.00002 -0.00004 0.00005 0.00001 2.11414 A25 2.11306 -0.00000 0.00020 -0.00007 0.00013 2.11319 A26 2.02407 -0.00003 -0.00025 -0.00006 -0.00031 2.02376 A27 2.16511 0.00004 -0.00003 0.00014 0.00011 2.16522 A28 1.95330 0.00001 0.00004 0.00008 0.00012 1.95342 A29 2.07600 -0.00001 0.00030 -0.00013 0.00017 2.07617 A30 2.09376 0.00000 -0.00002 -0.00008 -0.00010 2.09366 A31 2.09818 -0.00003 -0.00007 -0.00008 -0.00014 2.09803 A32 2.08316 0.00002 0.00010 0.00003 0.00013 2.08330 A33 2.10173 0.00001 -0.00003 0.00005 0.00001 2.10174 A34 2.10732 0.00001 -0.00021 0.00011 -0.00010 2.10723 A35 2.07565 -0.00003 -0.00002 -0.00008 -0.00010 2.07556 A36 2.08398 0.00003 0.00021 -0.00001 0.00020 2.08418 A37 2.04353 0.00002 0.00009 0.00010 0.00019 2.04372 A38 2.06043 -0.00001 0.00008 -0.00011 -0.00003 2.06040 A39 2.16566 -0.00001 -0.00020 0.00006 -0.00014 2.16552 A40 2.11687 -0.00000 -0.00012 -0.00009 -0.00021 2.11666 A41 2.05824 0.00005 0.00004 0.00000 0.00004 2.05828 A42 2.11097 -0.00004 -0.00011 -0.00003 -0.00014 2.11082 A43 2.10975 -0.00001 0.00010 0.00004 0.00014 2.10989 A44 2.19297 -0.00003 0.00006 -0.00002 0.00004 2.19302 A45 2.02663 0.00003 -0.00008 0.00010 0.00001 2.02664 A46 2.12857 -0.00002 0.00014 -0.00005 0.00008 2.12865 A47 1.92628 0.00002 -0.00021 0.00009 -0.00012 1.92616 A48 1.94727 -0.00001 -0.00008 -0.00006 -0.00014 1.94713 A49 1.99235 0.00000 0.00009 -0.00004 0.00005 1.99240 A50 2.19499 0.00001 0.00005 0.00002 0.00008 2.19507 A51 2.09573 -0.00002 -0.00014 0.00002 -0.00013 2.09561 A52 1.93180 -0.00002 0.00009 -0.00007 0.00002 1.93182 A53 2.10226 0.00001 -0.00018 0.00013 -0.00005 2.10221 A54 2.24906 0.00000 0.00009 -0.00006 0.00003 2.24909 A55 1.99709 -0.00001 -0.00007 0.00003 -0.00004 1.99705 A56 2.07831 -0.00001 -0.00003 -0.00001 -0.00003 2.07828 A57 2.20774 0.00001 0.00010 -0.00002 0.00008 2.20781 A58 2.11811 0.00001 0.00008 -0.00001 0.00007 2.11817 A59 2.08796 -0.00001 -0.00002 -0.00001 -0.00003 2.08793 A60 2.07712 -0.00000 -0.00006 0.00002 -0.00004 2.07708 A61 2.10745 0.00000 0.00003 -0.00001 0.00002 2.10747 A62 2.10266 -0.00001 -0.00003 -0.00002 -0.00006 2.10261 A63 2.07301 0.00001 0.00000 0.00003 0.00003 2.07304 A64 2.08847 0.00002 0.00005 0.00000 0.00005 2.08853 A65 2.09892 0.00001 0.00001 0.00003 0.00004 2.09896 A66 2.09578 -0.00002 -0.00006 -0.00004 -0.00010 2.09568 A67 2.09730 -0.00003 -0.00010 -0.00002 -0.00011 2.09719 A68 2.09233 0.00002 0.00007 0.00000 0.00007 2.09240 A69 2.09354 0.00001 0.00003 0.00002 0.00005 2.09359 A70 2.08821 0.00003 0.00005 0.00004 0.00009 2.08830 A71 2.09561 -0.00002 -0.00004 -0.00005 -0.00009 2.09552 A72 2.09936 -0.00000 -0.00001 0.00001 0.00000 2.09936 A73 2.10779 -0.00001 0.00003 -0.00004 -0.00002 2.10777 A74 2.08008 -0.00001 -0.00003 -0.00002 -0.00005 2.08003 A75 2.09532 0.00002 0.00000 0.00007 0.00007 2.09539 A76 3.14196 -0.00003 0.00019 -0.00034 -0.00015 3.14182 A77 3.14143 -0.00000 0.00005 -0.00005 -0.00000 3.14143 D1 0.00657 -0.00001 -0.00011 -0.00001 -0.00012 0.00645 D2 3.13189 -0.00000 0.00009 0.00008 0.00016 3.13205 D3 -0.00757 0.00001 0.00010 0.00003 0.00013 -0.00744 D4 3.12289 0.00000 0.00013 -0.00010 0.00003 3.12292 D5 -0.85137 0.00000 0.00082 -0.00002 0.00081 -0.85057 D6 1.67723 0.00002 0.00089 -0.00006 0.00084 1.67807 D7 2.89940 0.00001 0.00059 -0.00000 0.00059 2.89999 D8 -0.00768 -0.00001 -0.00009 -0.00010 -0.00019 -0.00786 D9 3.13447 0.00000 -0.00001 0.00005 0.00004 3.13450 D10 0.00661 0.00001 0.00016 0.00014 0.00029 0.00690 D11 -3.13272 0.00001 0.00020 -0.00010 0.00010 -3.13262 D12 -0.00097 -0.00000 0.00011 0.00007 0.00018 -0.00080 D13 3.11959 -0.00001 -0.00093 0.00012 -0.00081 3.11878 D14 0.00547 0.00001 -0.00001 0.00002 0.00001 0.00548 D15 -3.13666 -0.00000 -0.00009 -0.00012 -0.00021 -3.13687 D16 -0.00378 -0.00000 -0.00018 -0.00013 -0.00031 -0.00409 D17 3.13566 -0.00000 -0.00022 0.00010 -0.00013 3.13554 D18 -3.12145 0.00001 0.00101 -0.00019 0.00081 -3.12063 D19 0.01799 0.00001 0.00096 0.00003 0.00099 0.01899 D20 -0.83901 -0.00001 -0.00074 -0.00024 -0.00099 -0.83999 D21 -2.99302 -0.00000 -0.00078 -0.00026 -0.00104 -2.99406 D22 1.21725 0.00001 -0.00064 -0.00029 -0.00093 1.21633 D23 2.27653 -0.00002 -0.00203 -0.00018 -0.00221 2.27432 D24 0.12252 -0.00002 -0.00207 -0.00020 -0.00226 0.12025 D25 -1.95040 -0.00001 -0.00193 -0.00022 -0.00215 -1.95255 D26 -0.00360 0.00000 0.00008 -0.00001 0.00007 -0.00353 D27 -3.12993 0.00000 -0.00010 -0.00009 -0.00019 -3.13013 D28 -0.00250 0.00000 0.00000 0.00003 0.00003 -0.00247 D29 -3.13468 -0.00000 0.00005 0.00001 0.00006 -3.13462 D30 1.17791 0.00001 -0.00039 0.00013 -0.00026 1.17765 D31 -1.30770 -0.00000 -0.00051 0.00023 -0.00028 -1.30798 D32 -2.61357 0.00001 -0.00027 0.00017 -0.00010 -2.61367 D33 -2.99398 0.00001 -0.00034 0.00012 -0.00022 -2.99421 D34 0.80359 -0.00001 -0.00046 0.00022 -0.00024 0.80335 D35 -0.50228 0.00000 -0.00022 0.00016 -0.00006 -0.50234 D36 -0.89693 0.00001 -0.00028 0.00009 -0.00018 -0.89712 D37 2.90064 -0.00000 -0.00040 0.00020 -0.00020 2.90044 D38 1.59477 0.00001 -0.00016 0.00013 -0.00002 1.59475 D39 -0.03243 -0.00000 -0.00074 0.00027 -0.00047 -0.03289 D40 -2.58282 -0.00002 -0.00029 -0.00006 -0.00034 -2.58316 D41 2.44318 0.00001 -0.00064 0.00021 -0.00043 2.44275 D42 -0.10722 -0.00000 -0.00018 -0.00012 -0.00030 -0.10752 D43 0.08056 0.00001 0.00029 0.00005 0.00034 0.08090 D44 2.67786 -0.00000 0.00004 0.00007 0.00011 2.67797 D45 -2.39979 0.00002 0.00012 0.00003 0.00014 -2.39965 D46 0.19751 0.00001 -0.00013 0.00005 -0.00008 0.19743 D47 -2.87526 -0.00002 0.00076 -0.00023 0.00053 -2.87474 D48 0.28277 -0.00002 0.00048 -0.00008 0.00041 0.28318 D49 -0.25468 0.00001 0.00035 0.00009 0.00043 -0.25425 D50 2.90335 0.00001 0.00007 0.00024 0.00031 2.90366 D51 2.30921 0.00001 0.00085 -0.00014 0.00071 2.30992 D52 -0.81594 0.00001 0.00057 0.00001 0.00058 -0.81535 D53 0.02115 0.00000 -0.00102 0.00016 -0.00086 0.02029 D54 3.06495 0.00000 -0.00071 0.00026 -0.00045 3.06450 D55 -2.54988 0.00000 -0.00050 -0.00012 -0.00062 -2.55050 D56 0.49392 0.00000 -0.00019 -0.00001 -0.00020 0.49371 D57 1.17600 0.00000 -0.00113 0.00013 -0.00099 1.17500 D58 -2.06339 0.00000 -0.00082 0.00024 -0.00058 -2.06397 D59 -0.23542 -0.00002 -0.00070 0.00001 -0.00069 -0.23611 D60 -2.57301 -0.00001 -0.00047 0.00005 -0.00041 -2.57342 D61 2.28155 -0.00002 -0.00012 -0.00019 -0.00031 2.28124 D62 -0.05604 -0.00000 0.00011 -0.00015 -0.00003 -0.05607 D63 3.12908 -0.00000 0.00008 -0.00015 -0.00007 3.12901 D64 -0.20719 -0.00000 -0.00003 -0.00002 -0.00005 -0.20724 D65 -0.02913 -0.00000 0.00036 -0.00031 0.00005 -0.02908 D66 2.91779 -0.00000 0.00025 -0.00018 0.00007 2.91786 D67 -2.84854 -0.00000 -0.00060 0.00007 -0.00052 -2.84906 D68 0.46202 -0.00000 -0.00036 -0.00027 -0.00063 0.46139 D69 0.48418 -0.00001 -0.00047 -0.00008 -0.00054 0.48364 D70 -2.48845 -0.00001 -0.00023 -0.00042 -0.00065 -2.48910 D71 -0.25155 0.00002 0.00067 0.00014 0.00080 -0.25075 D72 2.70989 0.00003 0.00045 0.00048 0.00093 2.71082 D73 2.79423 -0.00001 0.00002 0.00002 0.00004 2.79427 D74 -0.24660 -0.00002 -0.00031 -0.00009 -0.00040 -0.24700 D75 -0.04949 -0.00001 -0.00043 -0.00015 -0.00057 -0.05006 D76 3.07495 -0.00000 -0.00022 -0.00005 -0.00027 3.07467 D77 1.28649 -0.00000 0.00010 -0.00023 -0.00013 1.28636 D78 -1.87226 0.00000 0.00031 -0.00014 0.00017 -1.87209 D79 -2.66753 -0.00001 -0.00018 -0.00021 -0.00039 -2.66793 D80 0.45690 -0.00000 0.00002 -0.00012 -0.00010 0.45681 D81 0.00739 -0.00000 -0.00008 -0.00004 -0.00012 0.00728 D82 3.13876 -0.00000 -0.00013 -0.00002 -0.00015 3.13861 D83 -3.12188 -0.00000 -0.00011 0.00010 -0.00001 -3.12189 D84 0.00949 0.00000 -0.00016 0.00012 -0.00004 0.00945 D85 -2.95199 0.00000 0.00015 -0.00010 0.00006 -2.95193 D86 0.19013 0.00000 0.00014 -0.00002 0.00012 0.19026 D87 0.20026 -0.00000 0.00021 -0.00012 0.00009 0.20035 D88 -2.94081 -0.00000 0.00019 -0.00003 0.00016 -2.94065 D89 -3.13206 0.00000 -0.00000 0.00007 0.00007 -3.13199 D90 0.02175 0.00000 0.00002 0.00006 0.00009 0.02183 D91 0.00900 0.00000 0.00001 -0.00001 0.00000 0.00901 D92 -3.12037 0.00000 0.00004 -0.00002 0.00002 -3.12035 D93 3.13406 -0.00000 -0.00000 -0.00008 -0.00008 3.13399 D94 -0.00629 -0.00000 -0.00001 -0.00006 -0.00008 -0.00637 D95 -0.00701 -0.00000 -0.00001 0.00000 -0.00001 -0.00702 D96 3.13582 -0.00000 -0.00003 0.00002 -0.00001 3.13581 D97 -0.00485 0.00000 -0.00000 0.00001 0.00001 -0.00484 D98 -3.14020 0.00000 0.00001 -0.00001 0.00000 -3.14020 D99 3.12473 -0.00000 -0.00003 0.00002 -0.00001 3.12473 D100 -0.01062 -0.00000 -0.00002 -0.00000 -0.00002 -0.01064 D101 -0.00140 -0.00000 0.00000 -0.00001 -0.00001 -0.00142 D102 -3.13978 -0.00000 0.00003 -0.00005 -0.00002 -3.13980 D103 3.13397 -0.00000 -0.00001 0.00001 -0.00000 3.13396 D104 -0.00442 -0.00000 0.00002 -0.00002 -0.00001 -0.00442 D105 0.00336 0.00000 -0.00000 0.00001 0.00001 0.00337 D106 -3.14002 0.00000 0.00002 -0.00002 -0.00000 -3.14002 D107 -3.14145 0.00000 -0.00004 0.00004 0.00001 -3.14144 D108 -0.00164 0.00000 -0.00002 0.00002 -0.00000 -0.00164 D109 0.00091 -0.00000 0.00001 -0.00000 0.00001 0.00091 D110 3.14125 0.00000 0.00002 -0.00002 0.00001 3.14125 D111 -3.13890 0.00000 -0.00001 0.00002 0.00002 -3.13888 D112 0.00144 0.00000 0.00000 0.00001 0.00002 0.00146 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.005170 0.000006 NO RMS Displacement 0.000779 0.000004 NO Predicted change in Energy=-2.497850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729350 5.240134 7.314402 2 9 0 -1.081735 8.018175 3.889467 3 9 0 3.942637 9.707951 4.065539 4 8 0 3.113513 5.632658 4.849211 5 1 0 3.280163 5.419140 3.909513 6 7 0 5.207885 7.486072 0.926510 7 7 0 4.346934 6.050362 2.432980 8 7 0 4.956640 7.084103 3.061037 9 7 0 2.067646 7.504420 8.473965 10 7 0 -0.543137 9.412102 15.372396 11 6 0 4.521810 6.340315 1.156204 12 6 0 5.458900 7.927270 2.148508 13 6 0 4.960620 7.153699 4.512356 14 6 0 3.562611 6.916406 5.053652 15 6 0 2.450566 8.030632 4.956460 16 6 0 1.092330 7.560262 4.618684 17 6 0 0.153009 8.436386 4.213179 18 6 0 0.396033 9.854937 4.355716 19 6 0 1.685881 10.264695 4.334156 20 6 0 2.693953 9.394706 4.473211 21 6 0 3.120281 7.537507 6.307211 22 6 0 2.339297 6.871221 7.369599 23 6 0 1.068788 5.464631 8.880181 24 6 0 1.346881 6.719760 9.346365 25 6 0 0.942594 7.281642 10.649912 26 6 0 0.410461 6.470254 11.659966 27 6 0 0.024566 7.012987 12.874956 28 6 0 0.173200 8.386799 13.098491 29 6 0 0.710334 9.207324 12.100546 30 6 0 1.090625 8.653263 10.888298 31 6 0 -0.222923 8.953683 14.356113 32 1 0 4.141399 5.702104 0.372058 33 1 0 5.986488 8.830933 2.413982 34 1 0 0.855765 6.508764 4.714798 35 1 0 -0.442155 10.492872 4.631202 36 1 0 3.766648 8.309459 6.711940 37 1 0 0.511138 4.672435 9.357722 38 1 0 0.303710 5.402025 11.508022 39 1 0 -0.385125 6.377511 13.651604 40 1 0 0.826104 10.270802 12.275850 41 1 0 1.506948 9.282499 10.110929 42 1 0 5.360766 8.119628 4.806337 43 1 0 5.603599 6.363467 4.907773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229713 0.000000 3 F 5.951062 5.303835 0.000000 4 O 2.854321 4.920560 4.231974 0.000000 5 H 3.745709 5.077553 4.342478 0.977954 0.000000 6 N 7.612464 6.972917 4.048593 4.817585 4.109334 7 N 5.597901 5.955173 4.025750 2.744809 1.927846 8 N 5.648604 6.166098 2.986939 2.949809 2.510495 9 N 2.566324 5.585711 5.273078 4.211433 5.162636 10 N 9.354185 11.579757 12.167773 11.764043 12.726313 11 C 6.850667 6.456444 4.487833 4.015269 3.157683 12 C 6.914963 6.768981 3.024052 4.249692 3.760153 13 C 4.685541 6.135582 2.785703 2.416370 2.489187 14 C 3.358827 4.913163 2.985551 1.375315 1.905422 15 C 3.723832 3.689956 2.415247 2.490237 2.933295 16 C 3.613266 2.338375 3.611480 2.802496 3.142283 17 C 4.724242 1.343236 3.999995 4.126743 4.356039 18 C 5.641628 2.403099 3.561489 5.045382 5.309764 19 C 5.842086 3.592255 2.339886 4.874339 5.118736 20 C 5.124773 4.060962 1.350382 3.804000 4.057896 21 C 2.868282 4.871700 3.226793 2.398803 3.203434 22 C 1.742276 5.013011 4.640534 2.913040 3.868587 23 C 1.714177 6.004378 7.031753 4.523035 5.440568 24 C 2.542528 6.112429 6.599572 4.952491 5.915112 25 C 3.989030 7.095351 7.631592 6.409381 7.373338 26 C 4.704953 8.062466 8.979658 7.375258 8.331239 27 C 6.080219 9.108969 10.010991 8.709735 9.670493 28 C 6.766002 9.301444 9.876655 9.180487 10.143842 29 C 6.299536 8.488074 8.675237 8.434178 9.383356 30 C 4.982985 7.355686 7.469697 7.048879 7.997316 31 C 8.196799 10.543406 11.127297 10.608591 11.571347 32 H 7.363935 6.709507 5.452350 4.594157 3.651765 33 H 7.418299 7.266182 2.770222 4.940980 4.604469 34 H 3.021674 2.591023 4.492785 2.425501 2.777314 35 H 6.285400 2.661457 4.490264 6.025942 6.333975 36 H 3.732866 5.617652 2.998365 3.325899 4.055145 37 H 2.445706 6.605530 8.070861 5.293491 6.156951 38 H 4.432280 8.173499 9.336667 7.231041 8.160693 39 H 6.776781 9.923526 11.032406 9.501442 10.452806 40 H 7.123161 8.890758 8.799931 9.049838 9.977806 41 H 4.920441 6.856120 6.531488 6.602126 7.518470 42 H 5.269636 6.508208 2.254472 3.352164 3.525030 43 H 4.697184 6.961946 3.828018 2.595773 2.699375 6 7 8 9 10 6 N 0.000000 7 N 2.252100 0.000000 8 N 2.186529 1.354554 0.000000 9 N 8.174687 6.618378 6.150019 0.000000 10 N 15.667401 14.235258 13.683445 7.618647 0.000000 11 C 1.355071 1.320914 2.090619 7.805619 15.400963 12 C 1.323232 2.200040 1.340114 7.189632 14.597958 13 C 3.609696 2.432647 1.452992 4.917992 12.382737 14 C 4.479369 2.869341 2.437612 3.778785 11.382536 15 C 4.913232 3.726343 3.281608 3.577201 10.925312 16 C 5.529507 4.201136 4.193552 3.977129 11.033874 17 C 6.103856 5.143075 5.121618 4.763265 11.223403 18 C 6.365917 5.812170 5.491161 5.027841 11.065504 19 C 5.633588 5.334442 4.736545 4.990278 11.293280 20 C 4.747823 4.252003 3.528863 4.468946 11.369753 21 C 5.771714 4.327348 3.757051 2.409140 9.955517 22 C 7.079565 5.392089 5.045742 1.301675 8.877458 23 C 9.191258 7.256425 7.183349 2.307264 7.767219 24 C 9.294544 7.565930 7.257303 1.377053 6.865415 25 C 10.619748 8.979061 8.587352 2.459699 5.389630 26 C 11.800603 10.040388 9.746083 3.737160 4.831765 27 C 13.032881 11.342150 10.983780 4.876926 3.509308 28 C 13.202897 11.688974 11.195034 5.074816 2.595193 29 C 12.167569 10.800606 10.210382 4.230161 3.509719 30 C 10.842111 9.427143 8.869856 2.846649 4.832406 31 C 14.560282 13.094807 12.565904 6.476631 1.159963 32 H 2.151128 2.100222 3.131318 8.555097 16.146798 33 H 2.151150 3.228014 2.128540 7.337598 14.522198 34 H 5.852112 4.195842 4.459049 4.073244 11.134212 35 H 7.395170 6.892274 6.575112 5.476931 10.795903 36 H 6.018831 4.873371 4.030716 2.576708 9.736199 37 H 10.052926 8.035176 8.076315 3.350206 7.729957 38 H 11.847472 9.956123 9.789316 4.091093 5.633050 39 H 13.944127 12.180186 11.882501 5.839003 3.492110 40 H 12.480474 11.273439 10.589105 4.862985 3.492962 41 H 10.063679 8.801314 8.150724 2.481048 5.648245 42 H 3.934186 3.307951 2.069227 4.967355 12.172435 43 H 4.155392 2.793177 2.085258 5.149996 12.513387 11 12 13 14 15 11 C 0.000000 12 C 2.093139 0.000000 13 C 3.481079 2.536627 0.000000 14 C 4.054879 3.613534 1.517808 0.000000 15 C 4.646415 4.116473 2.695666 1.577210 0.000000 16 C 5.023781 5.030248 3.891050 2.589602 1.476531 17 C 5.729313 5.716165 4.984769 3.826502 2.448646 18 C 6.293765 5.849811 5.306287 4.375991 2.812487 19 C 5.791600 4.947351 4.520395 3.905231 2.441934 20 C 4.865481 3.899044 3.187699 2.689508 1.467469 21 C 5.470871 4.787052 2.599165 1.467253 1.586260 22 C 6.606929 6.173084 3.887797 2.619570 2.679525 23 C 8.505880 8.405540 6.089105 4.792611 4.887663 24 C 8.792206 8.377107 6.051037 4.834823 4.712512 25 C 10.189572 9.648198 7.336927 6.189993 5.937202 26 C 11.280474 10.866346 8.500551 7.333381 7.178705 27 C 12.570078 12.059212 9.711720 8.584864 8.344080 28 C 12.873101 12.167659 9.907655 8.852660 8.462028 29 C 11.938413 11.100922 8.936606 7.939930 7.446541 30 C 10.575273 9.797593 7.607771 6.570424 6.117500 31 C 14.268139 13.504158 11.269810 10.247758 9.815959 32 H 1.080237 3.137347 4.463219 4.871022 5.412735 33 H 3.151264 1.079552 2.875533 4.063059 4.428026 34 H 5.111933 5.457734 4.160140 2.758262 2.217627 35 H 7.345766 6.896994 6.352494 5.385882 3.812643 36 H 5.942558 4.882079 2.756722 2.175349 2.211679 37 H 9.280744 9.329902 7.030799 5.733402 5.866001 38 H 11.217526 10.979679 8.584551 7.387332 7.378451 39 H 13.424396 12.995215 10.616275 9.476276 9.294056 40 H 12.359348 11.380597 9.331794 8.420248 7.825005 41 H 9.896108 8.991926 6.914019 5.949807 5.387591 42 H 4.146477 2.666587 1.086075 2.177676 2.915429 43 H 3.904494 3.174896 1.092814 2.119588 3.566991 16 17 18 19 20 16 C 0.000000 17 C 1.346978 0.000000 18 C 2.412367 1.446259 0.000000 19 C 2.783381 2.388942 1.353540 0.000000 20 C 2.439579 2.728074 2.346498 1.338815 0.000000 21 C 2.638982 3.741344 4.074351 3.658962 2.644712 22 C 3.097941 4.146394 4.665011 4.599623 3.857827 23 C 4.748956 5.608108 6.340202 6.639861 6.124381 24 C 4.808556 5.542718 5.969926 6.148473 5.719927 25 C 6.039517 6.586988 6.821838 7.024233 6.758989 26 C 7.157703 7.706269 8.050363 8.348171 8.088029 27 C 8.343001 8.778892 8.988444 9.288640 9.131678 28 C 8.569428 8.885473 8.867987 9.090009 9.042430 29 C 7.670527 7.944527 7.778211 7.898515 7.883279 30 C 6.364174 6.744136 6.678405 6.775531 6.653852 31 C 9.924165 10.163072 10.059985 10.286006 10.313798 32 H 5.548279 6.175578 6.866099 6.522655 5.705249 33 H 5.516166 6.117373 6.006005 4.923207 3.924162 34 H 1.082058 2.112158 3.396640 3.865358 3.430155 35 H 3.309833 2.181306 1.088766 2.160749 3.326574 36 H 3.477785 4.395259 4.393328 3.715696 2.709307 37 H 5.579947 6.384505 7.203585 7.608521 7.136033 38 H 7.262430 7.902202 8.425701 8.776122 8.434651 39 H 9.229053 9.675351 9.955713 10.306022 10.140369 40 H 8.127121 8.296071 7.942696 7.988101 8.070786 41 H 5.770855 6.110034 5.889337 5.862409 5.762416 42 H 4.309020 5.250991 5.278535 4.281244 2.974675 43 H 4.676263 5.872681 6.293955 5.558518 4.224132 21 22 23 24 25 21 C 0.000000 22 C 1.477343 0.000000 23 C 3.889165 2.423746 0.000000 24 C 3.612494 2.217077 1.367484 0.000000 25 C 4.864858 3.588827 2.539568 1.475939 0.000000 26 C 6.093778 4.721062 3.028511 2.508363 1.400616 27 C 7.279688 5.973863 4.409766 3.779611 2.421936 28 C 7.451716 6.309449 5.209154 4.270245 2.794437 29 C 6.492985 5.522024 4.950453 3.765458 2.422093 30 C 5.133300 4.137160 3.768340 2.486294 1.400030 31 C 8.829915 7.727419 6.620260 5.705460 4.229667 32 H 6.295826 7.319836 9.049060 9.454266 10.879411 33 H 5.004530 6.457601 8.793604 8.604704 9.781191 34 H 2.953324 3.062713 4.299535 4.662309 5.985854 35 H 4.922818 5.324626 6.754256 6.298395 6.960919 36 H 1.085129 2.130346 4.480263 3.914410 4.953717 37 H 4.931721 3.482737 1.080089 2.211365 2.943446 38 H 6.288226 4.840320 2.737666 2.738137 2.162750 39 H 8.220314 6.865115 5.070867 4.653178 3.404474 40 H 6.954049 6.157775 5.889715 4.632816 3.404749 41 H 4.485099 3.744590 4.035201 2.679144 2.147656 42 H 2.758852 4.154288 6.485853 6.219547 7.373591 43 H 3.082801 4.119960 6.095280 6.160170 7.452528 26 27 28 29 30 26 C 0.000000 27 C 1.385524 0.000000 28 C 2.408068 1.399792 0.000000 29 C 2.788474 2.425923 1.399167 0.000000 30 C 2.413218 2.788154 2.407826 1.386055 0.000000 31 C 3.719920 2.453850 1.435230 2.454157 3.720404 32 H 11.913304 13.228348 13.598393 12.712836 11.340541 33 H 11.052289 12.177086 12.171701 11.036710 9.788517 34 H 6.959535 8.217865 8.618539 7.864645 6.539582 35 H 8.143214 8.960297 8.746953 7.666287 6.699614 36 H 6.255368 7.325762 7.328498 6.259735 4.972048 37 H 2.922776 4.252749 5.282429 5.303582 4.304121 38 H 1.084250 2.131110 3.384598 3.872561 3.402036 39 H 2.146667 1.083909 2.157521 3.407881 3.872047 40 H 3.872497 3.408042 2.156963 1.084029 2.147488 41 H 3.392716 3.871432 3.392151 2.144486 1.083312 42 H 8.613837 9.736648 9.784787 8.718663 7.450444 43 H 8.518932 9.748000 10.033492 9.152461 7.834333 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.460548 4.166939 0.000000 34 H 10.004806 5.505042 6.083629 0.000000 35 H 9.848405 7.880401 7.000396 4.191025 0.000000 36 H 8.646681 6.865336 4.865395 3.962867 5.177913 37 H 6.622073 9.745828 9.771800 5.004759 7.558190 38 H 4.582930 11.782513 11.258461 6.904892 8.588579 39 H 2.675688 14.046065 13.149177 9.023499 9.914994 40 H 2.676333 13.174386 11.223155 8.445312 7.752318 41 H 4.595885 10.705381 8.917016 6.102120 5.940658 42 H 11.093758 5.195586 2.573099 4.785217 6.271910 43 H 11.398628 4.811251 3.529020 4.753975 7.326637 36 37 38 39 40 36 H 0.000000 37 H 5.552157 0.000000 38 H 6.591473 2.280158 0.000000 39 H 8.314359 4.706166 2.453775 0.000000 40 H 6.591719 6.321106 4.956556 4.303195 0.000000 41 H 4.195972 4.776154 4.296246 4.955328 2.475312 42 H 2.491701 7.491137 8.824499 10.690603 8.999130 43 H 3.227428 6.970996 8.519183 10.598094 9.611466 41 42 43 41 H 0.000000 42 H 6.659045 0.000000 43 H 7.237136 1.775770 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): 0.3258951 0.0643741 0.0619582 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 2863.8523793067 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 = 2863.8182322013 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000570 0.000584 -0.000353 Rot= 1.000000 -0.000014 0.000006 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2336 1464. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3293 2687. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458800 A.U. after 8 cycles NFock= 8 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 0.000014040 0.000037229 -0.000001874 2 9 0.000018551 0.000019150 0.000001291 3 9 0.000030846 0.000009577 -0.000024466 4 8 -0.000008746 0.000066520 0.000038323 5 1 0.000020040 -0.000024974 -0.000040640 6 7 -0.000019731 -0.000022568 0.000096412 7 7 -0.000004728 -0.000032592 -0.000011801 8 7 0.000003876 0.000009163 0.000069166 9 7 0.000007566 -0.000013221 -0.000022492 10 7 0.000001914 -0.000018459 -0.000017088 11 6 0.000000865 0.000021134 -0.000048487 12 6 0.000015379 0.000044168 -0.000075363 13 6 0.000009436 0.000007198 -0.000001895 14 6 -0.000019907 -0.000059103 0.000012642 15 6 -0.000014806 0.000042136 -0.000048263 16 6 0.000008745 -0.000042820 0.000002192 17 6 -0.000031200 0.000008561 0.000011040 18 6 0.000017410 -0.000026339 -0.000006262 19 6 -0.000012670 0.000028540 0.000021081 20 6 -0.000028295 -0.000041044 0.000018969 21 6 0.000024818 0.000015727 -0.000007924 22 6 0.000001169 -0.000001982 -0.000001123 23 6 -0.000014096 -0.000015385 0.000017224 24 6 -0.000005550 -0.000003871 -0.000002439 25 6 -0.000000430 -0.000027689 0.000004772 26 6 -0.000008247 0.000012059 0.000023304 27 6 0.000012940 -0.000024545 -0.000042003 28 6 -0.000007134 0.000014244 0.000023003 29 6 0.000005601 -0.000033072 -0.000028729 30 6 -0.000002267 0.000043920 0.000017066 31 6 0.000000884 0.000020530 0.000008799 32 1 -0.000001678 -0.000003033 -0.000000529 33 1 0.000004102 0.000005608 -0.000003674 34 1 0.000000909 0.000000584 0.000001809 35 1 -0.000014261 0.000001064 -0.000010572 36 1 -0.000001118 -0.000000861 0.000012688 37 1 -0.000003241 -0.000001646 0.000011812 38 1 0.000002671 -0.000009596 -0.000004958 39 1 -0.000002312 -0.000003891 0.000007148 40 1 -0.000001354 0.000008718 0.000004226 41 1 0.000000722 -0.000003750 0.000000203 42 1 0.000003201 0.000001008 -0.000002368 43 1 -0.000003915 -0.000006395 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096412 RMS 0.000023324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055498 RMS 0.000012105 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= -2.84D-07 DEPred=-2.50D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.76D-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 0.00396 0.01060 0.01091 0.01133 Eigenvalues --- 0.01226 0.01460 0.01529 0.01643 0.01786 Eigenvalues --- 0.01810 0.01825 0.01850 0.01902 0.02055 Eigenvalues --- 0.02097 0.02107 0.02153 0.02156 0.02161 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02312 0.02360 0.02391 0.02431 0.02473 Eigenvalues --- 0.02520 0.02597 0.02782 0.02953 0.03260 Eigenvalues --- 0.03750 0.04667 0.05245 0.05750 0.06696 Eigenvalues --- 0.07366 0.08690 0.09200 0.10771 0.12107 Eigenvalues --- 0.12962 0.15666 0.15869 0.15938 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16013 0.16175 Eigenvalues --- 0.16585 0.17695 0.17914 0.20345 0.20932 Eigenvalues --- 0.21991 0.22722 0.22889 0.23205 0.23391 Eigenvalues --- 0.23830 0.24067 0.24242 0.24528 0.24604 Eigenvalues --- 0.24880 0.24995 0.25001 0.25786 0.26377 Eigenvalues --- 0.29313 0.30223 0.30400 0.31145 0.32659 Eigenvalues --- 0.32904 0.33278 0.34197 0.34682 0.34996 Eigenvalues --- 0.35068 0.35170 0.35182 0.35332 0.35378 Eigenvalues --- 0.35409 0.35432 0.35593 0.35669 0.35730 Eigenvalues --- 0.35919 0.35977 0.36395 0.39418 0.40636 Eigenvalues --- 0.41940 0.42281 0.42554 0.45801 0.46522 Eigenvalues --- 0.46817 0.47452 0.47888 0.48739 0.49389 Eigenvalues --- 0.50092 0.51115 0.52009 0.53014 0.54004 Eigenvalues --- 0.54938 0.56408 0.57179 0.59584 0.61305 Eigenvalues --- 0.62716 0.64718 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.09373528D-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: 1.34616 -0.15460 -0.10232 -0.19739 -0.05364 RFO-DIIS coefs: 0.30127 -0.13947 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055173 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29242 -0.00002 -0.00010 0.00000 -0.00010 3.29233 R2 3.23932 0.00001 0.00005 0.00000 0.00005 3.23938 R3 2.53835 -0.00002 0.00007 -0.00006 0.00001 2.53836 R4 2.55185 0.00004 -0.00004 0.00007 0.00003 2.55188 R5 1.84807 0.00005 0.00012 -0.00001 0.00011 1.84818 R6 2.59897 -0.00004 -0.00012 -0.00002 -0.00014 2.59883 R7 2.56071 -0.00002 -0.00009 0.00002 -0.00008 2.56064 R8 2.50055 -0.00005 -0.00002 -0.00006 -0.00008 2.50047 R9 2.55974 0.00004 0.00001 0.00004 0.00005 2.55979 R10 2.49616 0.00001 0.00005 -0.00001 0.00003 2.49620 R11 2.53245 0.00004 0.00002 0.00005 0.00007 2.53252 R12 2.74576 -0.00003 -0.00002 -0.00005 -0.00007 2.74568 R13 2.45981 -0.00002 -0.00001 -0.00001 -0.00002 2.45979 R14 2.60225 0.00001 -0.00008 0.00006 -0.00002 2.60223 R15 2.19201 -0.00002 -0.00003 0.00001 -0.00002 2.19199 R16 2.04135 0.00000 0.00003 -0.00001 0.00001 2.04137 R17 2.04006 0.00000 0.00002 -0.00001 0.00001 2.04007 R18 2.86824 -0.00000 -0.00007 0.00003 -0.00003 2.86821 R19 2.05239 -0.00000 0.00003 -0.00002 0.00001 2.05239 R20 2.06512 0.00000 0.00008 -0.00004 0.00004 2.06516 R21 2.98050 0.00001 0.00034 -0.00003 0.00032 2.98081 R22 2.77271 -0.00001 0.00001 -0.00007 -0.00007 2.77264 R23 2.79024 0.00001 0.00002 -0.00002 -0.00000 2.79024 R24 2.77312 -0.00001 -0.00001 -0.00007 -0.00007 2.77304 R25 2.99760 0.00002 -0.00009 0.00011 0.00001 2.99761 R26 2.54542 0.00002 -0.00001 0.00003 0.00002 2.54544 R27 2.04479 -0.00000 0.00001 -0.00001 -0.00000 2.04479 R28 2.73303 -0.00001 -0.00009 0.00000 -0.00009 2.73295 R29 2.55782 -0.00000 0.00000 0.00003 0.00003 2.55785 R30 2.05747 0.00001 0.00002 0.00001 0.00002 2.05749 R31 2.52999 0.00001 0.00006 0.00001 0.00007 2.53007 R32 2.79177 -0.00000 -0.00000 0.00000 -0.00000 2.79177 R33 2.05060 0.00000 0.00005 -0.00002 0.00003 2.05062 R34 2.58417 -0.00001 0.00001 -0.00001 -0.00000 2.58417 R35 2.04107 0.00001 0.00003 -0.00000 0.00003 2.04110 R36 2.78912 -0.00001 -0.00000 -0.00001 -0.00001 2.78910 R37 2.64678 -0.00000 -0.00004 0.00002 -0.00002 2.64676 R38 2.64567 0.00002 -0.00007 0.00007 -0.00000 2.64567 R39 2.61826 -0.00003 0.00001 -0.00004 -0.00003 2.61823 R40 2.04893 0.00001 0.00005 -0.00001 0.00004 2.04897 R41 2.64522 0.00002 -0.00004 0.00005 0.00001 2.64523 R42 2.04829 0.00001 0.00003 -0.00001 0.00003 2.04832 R43 2.64404 0.00000 -0.00004 0.00003 -0.00002 2.64403 R44 2.71219 -0.00001 0.00007 -0.00005 0.00002 2.71221 R45 2.61927 -0.00003 0.00004 -0.00005 -0.00001 2.61925 R46 2.04852 0.00001 0.00003 0.00000 0.00003 2.04855 R47 2.04716 -0.00000 0.00003 -0.00002 0.00001 2.04717 A1 1.55416 0.00002 -0.00005 0.00007 0.00003 1.55418 A2 1.86605 0.00002 0.00013 -0.00000 0.00012 1.86617 A3 1.79407 0.00006 0.00002 0.00006 0.00009 1.79416 A4 1.79370 -0.00000 0.00001 -0.00004 -0.00004 1.79366 A5 1.91042 -0.00001 -0.00004 0.00005 0.00001 1.91043 A6 2.09545 0.00000 0.00002 -0.00010 -0.00008 2.09538 A7 2.27705 0.00001 0.00001 0.00005 0.00005 2.27710 A8 1.94931 0.00001 0.00002 0.00000 0.00002 1.94933 A9 2.00036 -0.00002 -0.00000 -0.00000 -0.00001 2.00036 A10 2.15892 0.00001 -0.00005 0.00005 0.00000 2.15892 A11 2.12391 0.00001 0.00005 -0.00005 0.00000 2.12391 A12 1.92619 -0.00002 0.00001 -0.00007 -0.00006 1.92613 A13 2.21293 0.00001 -0.00011 0.00006 -0.00004 2.21289 A14 2.14406 0.00002 0.00009 0.00001 0.00010 2.14416 A15 1.92432 -0.00003 0.00005 -0.00017 -0.00011 1.92421 A16 1.89018 0.00000 -0.00003 0.00003 0.00000 1.89018 A17 1.90540 0.00002 -0.00011 0.00008 -0.00003 1.90537 A18 1.96261 0.00001 -0.00002 0.00008 0.00006 1.96267 A19 1.87532 0.00001 0.00008 -0.00005 0.00004 1.87535 A20 1.90541 -0.00000 0.00002 0.00003 0.00005 1.90546 A21 1.97543 0.00001 0.00001 0.00001 0.00001 1.97545 A22 2.00427 -0.00001 0.00001 -0.00003 -0.00003 2.00424 A23 2.00830 0.00000 -0.00000 0.00003 0.00002 2.00833 A24 2.11414 0.00000 -0.00001 -0.00001 -0.00001 2.11412 A25 2.11319 -0.00001 0.00007 -0.00004 0.00003 2.11321 A26 2.02376 -0.00001 -0.00017 0.00004 -0.00013 2.02362 A27 2.16522 0.00001 0.00007 0.00001 0.00008 2.16530 A28 1.95342 0.00001 0.00006 0.00003 0.00009 1.95351 A29 2.07617 -0.00000 0.00010 -0.00008 0.00003 2.07620 A30 2.09366 -0.00000 -0.00006 -0.00000 -0.00007 2.09359 A31 2.09803 -0.00002 -0.00011 -0.00001 -0.00012 2.09792 A32 2.08330 0.00001 0.00010 -0.00001 0.00008 2.08338 A33 2.10174 0.00001 0.00001 0.00002 0.00004 2.10178 A34 2.10723 0.00002 -0.00007 0.00007 -0.00000 2.10722 A35 2.07556 -0.00002 -0.00007 -0.00002 -0.00009 2.07546 A36 2.08418 0.00001 0.00014 -0.00002 0.00011 2.08429 A37 2.04372 0.00001 0.00010 0.00005 0.00014 2.04386 A38 2.06040 -0.00001 0.00000 -0.00007 -0.00007 2.06033 A39 2.16552 0.00000 -0.00010 0.00005 -0.00005 2.16547 A40 2.11666 -0.00001 -0.00010 -0.00006 -0.00016 2.11650 A41 2.05828 0.00000 0.00005 -0.00005 0.00001 2.05829 A42 2.11082 -0.00001 -0.00007 -0.00001 -0.00009 2.11074 A43 2.10989 0.00001 0.00004 0.00005 0.00008 2.10997 A44 2.19302 -0.00001 0.00004 -0.00006 -0.00002 2.19299 A45 2.02664 0.00001 0.00002 0.00001 0.00003 2.02667 A46 2.12865 -0.00001 0.00007 -0.00005 0.00002 2.12867 A47 1.92616 0.00001 -0.00008 0.00010 0.00002 1.92618 A48 1.94713 -0.00000 -0.00011 0.00003 -0.00008 1.94705 A49 1.99240 -0.00001 0.00005 -0.00005 -0.00000 1.99240 A50 2.19507 0.00000 0.00006 -0.00003 0.00003 2.19510 A51 2.09561 0.00001 -0.00011 0.00008 -0.00003 2.09558 A52 1.93182 -0.00003 0.00003 -0.00008 -0.00005 1.93177 A53 2.10221 0.00002 -0.00005 0.00009 0.00005 2.10226 A54 2.24909 0.00000 0.00002 -0.00002 0.00000 2.24909 A55 1.99705 0.00001 -0.00004 0.00005 0.00001 1.99706 A56 2.07828 0.00000 -0.00003 0.00002 -0.00001 2.07827 A57 2.20781 -0.00001 0.00007 -0.00007 -0.00000 2.20781 A58 2.11817 -0.00001 0.00006 -0.00005 0.00001 2.11818 A59 2.08793 0.00000 -0.00002 0.00001 -0.00001 2.08792 A60 2.07708 0.00001 -0.00004 0.00004 0.00000 2.07709 A61 2.10747 -0.00000 0.00002 -0.00002 0.00000 2.10747 A62 2.10261 -0.00000 -0.00005 0.00001 -0.00004 2.10257 A63 2.07304 0.00001 0.00002 0.00001 0.00003 2.07308 A64 2.08853 0.00000 0.00005 -0.00002 0.00003 2.08855 A65 2.09896 0.00000 0.00003 -0.00001 0.00003 2.09899 A66 2.09568 -0.00000 -0.00008 0.00003 -0.00006 2.09562 A67 2.09719 -0.00000 -0.00010 0.00004 -0.00006 2.09713 A68 2.09240 0.00001 0.00005 -0.00002 0.00003 2.09243 A69 2.09359 -0.00000 0.00005 -0.00002 0.00003 2.09362 A70 2.08830 0.00001 0.00008 -0.00002 0.00006 2.08836 A71 2.09552 -0.00001 -0.00008 0.00002 -0.00006 2.09546 A72 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10777 -0.00001 -0.00001 -0.00002 -0.00003 2.10774 A74 2.08003 0.00000 -0.00004 0.00002 -0.00002 2.08001 A75 2.09539 0.00001 0.00005 -0.00000 0.00005 2.09544 A76 3.14182 -0.00002 -0.00004 -0.00019 -0.00023 3.14159 A77 3.14143 -0.00000 -0.00003 0.00007 0.00004 3.14147 D1 0.00645 -0.00000 -0.00016 0.00002 -0.00013 0.00632 D2 3.13205 -0.00000 0.00006 -0.00013 -0.00006 3.13199 D3 -0.00744 -0.00000 0.00016 -0.00003 0.00012 -0.00732 D4 3.12292 0.00000 0.00005 0.00005 0.00010 3.12302 D5 -0.85057 0.00001 0.00047 0.00020 0.00067 -0.84989 D6 1.67807 0.00001 0.00048 0.00015 0.00063 1.67870 D7 2.89999 0.00001 0.00034 0.00023 0.00057 2.90056 D8 -0.00786 -0.00000 -0.00017 0.00026 0.00008 -0.00778 D9 3.13450 0.00000 0.00006 -0.00004 0.00002 3.13452 D10 0.00690 -0.00000 0.00013 -0.00019 -0.00006 0.00684 D11 -3.13262 0.00000 0.00019 -0.00014 0.00005 -3.13257 D12 -0.00080 -0.00000 -0.00005 0.00008 0.00003 -0.00077 D13 3.11878 -0.00001 -0.00066 0.00005 -0.00062 3.11816 D14 0.00548 0.00000 0.00014 -0.00021 -0.00007 0.00541 D15 -3.13687 0.00000 -0.00008 0.00007 -0.00001 -3.13688 D16 -0.00409 0.00000 -0.00005 0.00007 0.00002 -0.00406 D17 3.13554 0.00000 -0.00011 0.00002 -0.00009 3.13545 D18 -3.12063 0.00001 0.00064 0.00012 0.00076 -3.11987 D19 0.01899 0.00001 0.00058 0.00007 0.00065 0.01964 D20 -0.83999 -0.00000 -0.00046 -0.00004 -0.00050 -0.84049 D21 -2.99406 0.00000 -0.00045 -0.00006 -0.00051 -2.99457 D22 1.21633 -0.00000 -0.00039 -0.00015 -0.00055 1.21578 D23 2.27432 -0.00001 -0.00122 -0.00009 -0.00130 2.27301 D24 0.12025 -0.00000 -0.00121 -0.00010 -0.00131 0.11894 D25 -1.95255 -0.00001 -0.00115 -0.00020 -0.00135 -1.95390 D26 -0.00353 0.00000 0.00011 -0.00001 0.00010 -0.00342 D27 -3.13013 0.00000 -0.00010 0.00014 0.00004 -3.13009 D28 -0.00247 -0.00000 0.00001 -0.00002 -0.00001 -0.00247 D29 -3.13462 -0.00000 0.00001 -0.00010 -0.00009 -3.13471 D30 1.17765 0.00001 -0.00022 0.00029 0.00007 1.17772 D31 -1.30798 0.00001 -0.00023 0.00035 0.00012 -1.30786 D32 -2.61367 0.00001 -0.00011 0.00029 0.00018 -2.61348 D33 -2.99421 -0.00000 -0.00023 0.00026 0.00004 -2.99417 D34 0.80335 0.00000 -0.00024 0.00032 0.00008 0.80343 D35 -0.50234 -0.00000 -0.00012 0.00026 0.00015 -0.50219 D36 -0.89712 0.00001 -0.00016 0.00032 0.00015 -0.89696 D37 2.90044 0.00001 -0.00017 0.00038 0.00020 2.90064 D38 1.59475 0.00001 -0.00005 0.00032 0.00026 1.59501 D39 -0.03289 0.00001 -0.00026 0.00019 -0.00006 -0.03296 D40 -2.58316 0.00000 -0.00019 0.00004 -0.00015 -2.58331 D41 2.44275 0.00001 -0.00025 0.00015 -0.00010 2.44265 D42 -0.10752 0.00000 -0.00017 -0.00001 -0.00018 -0.10770 D43 0.08090 0.00000 0.00020 -0.00003 0.00017 0.08107 D44 2.67797 -0.00000 0.00008 -0.00008 -0.00001 2.67797 D45 -2.39965 0.00000 0.00008 -0.00002 0.00006 -2.39959 D46 0.19743 -0.00000 -0.00004 -0.00008 -0.00011 0.19731 D47 -2.87474 -0.00001 0.00021 -0.00013 0.00008 -2.87466 D48 0.28318 -0.00001 0.00015 -0.00006 0.00009 0.28326 D49 -0.25425 0.00000 0.00016 -0.00000 0.00016 -0.25409 D50 2.90366 0.00000 0.00010 0.00007 0.00017 2.90383 D51 2.30992 0.00000 0.00029 -0.00008 0.00022 2.31013 D52 -0.81535 0.00001 0.00023 -0.00001 0.00023 -0.81513 D53 0.02029 0.00001 -0.00032 0.00024 -0.00008 0.02021 D54 3.06450 0.00001 -0.00011 0.00009 -0.00002 3.06447 D55 -2.55050 0.00001 -0.00018 0.00009 -0.00009 -2.55059 D56 0.49371 0.00000 0.00002 -0.00006 -0.00004 0.49367 D57 1.17500 0.00000 -0.00038 0.00019 -0.00018 1.17482 D58 -2.06397 -0.00000 -0.00017 0.00004 -0.00013 -2.06411 D59 -0.23611 -0.00000 -0.00039 0.00015 -0.00024 -0.23635 D60 -2.57342 -0.00000 -0.00020 0.00003 -0.00017 -2.57358 D61 2.28124 0.00000 -0.00020 0.00008 -0.00013 2.28111 D62 -0.05607 0.00000 -0.00001 -0.00004 -0.00005 -0.05612 D63 3.12901 -0.00000 0.00004 -0.00010 -0.00006 3.12894 D64 -0.20724 0.00000 0.00000 0.00005 0.00006 -0.20718 D65 -0.02908 -0.00000 0.00010 -0.00017 -0.00007 -0.02915 D66 2.91786 -0.00000 0.00006 -0.00002 0.00005 2.91791 D67 -2.84906 0.00000 -0.00038 0.00014 -0.00023 -2.84930 D68 0.46139 -0.00000 -0.00036 -0.00006 -0.00042 0.46097 D69 0.48364 -0.00000 -0.00034 -0.00002 -0.00036 0.48328 D70 -2.48910 -0.00001 -0.00033 -0.00022 -0.00055 -2.48964 D71 -0.25075 0.00001 0.00056 -0.00007 0.00049 -0.25026 D72 2.71082 0.00001 0.00055 0.00013 0.00069 2.71150 D73 2.79427 -0.00001 -0.00016 -0.00006 -0.00022 2.79405 D74 -0.24700 -0.00001 -0.00038 0.00010 -0.00028 -0.24728 D75 -0.05006 -0.00000 -0.00039 -0.00007 -0.00046 -0.05053 D76 3.07467 -0.00000 -0.00015 -0.00024 -0.00039 3.07428 D77 1.28636 -0.00001 -0.00012 -0.00016 -0.00028 1.28608 D78 -1.87209 -0.00001 0.00012 -0.00032 -0.00021 -1.87230 D79 -2.66793 -0.00000 -0.00030 -0.00002 -0.00032 -2.66825 D80 0.45681 -0.00000 -0.00007 -0.00018 -0.00025 0.45656 D81 0.00728 0.00000 -0.00013 0.00004 -0.00009 0.00718 D82 3.13861 0.00000 -0.00013 0.00012 -0.00000 3.13861 D83 -3.12189 -0.00000 -0.00002 -0.00005 -0.00007 -3.12196 D84 0.00945 0.00000 -0.00001 0.00003 0.00002 0.00947 D85 -2.95193 0.00000 0.00005 -0.00002 0.00003 -2.95190 D86 0.19026 0.00000 0.00007 -0.00000 0.00006 0.19032 D87 0.20035 -0.00000 0.00004 -0.00011 -0.00007 0.20028 D88 -2.94065 -0.00000 0.00006 -0.00009 -0.00003 -2.94068 D89 -3.13199 0.00000 0.00002 0.00002 0.00005 -3.13195 D90 0.02183 0.00000 0.00005 0.00001 0.00006 0.02189 D91 0.00901 0.00000 0.00000 0.00001 0.00001 0.00902 D92 -3.12035 0.00000 0.00003 -0.00001 0.00002 -3.12033 D93 3.13399 -0.00000 -0.00003 -0.00002 -0.00004 3.13394 D94 -0.00637 -0.00000 -0.00004 -0.00002 -0.00007 -0.00643 D95 -0.00702 -0.00000 -0.00001 -0.00000 -0.00001 -0.00703 D96 3.13581 -0.00000 -0.00003 -0.00001 -0.00003 3.13577 D97 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14020 0.00000 0.00001 -0.00001 -0.00000 -3.14020 D99 3.12473 -0.00000 -0.00002 0.00001 -0.00001 3.12472 D100 -0.01064 -0.00000 -0.00002 0.00001 -0.00001 -0.01065 D101 -0.00142 -0.00000 -0.00001 -0.00001 -0.00002 -0.00143 D102 -3.13980 -0.00000 -0.00000 -0.00002 -0.00002 -3.13982 D103 3.13396 -0.00000 -0.00001 -0.00000 -0.00001 3.13395 D104 -0.00442 -0.00000 -0.00000 -0.00001 -0.00002 -0.00444 D105 0.00337 0.00000 0.00000 0.00001 0.00002 0.00338 D106 -3.14002 0.00000 0.00001 0.00001 0.00001 -3.14001 D107 -3.14144 0.00000 -0.00000 0.00002 0.00002 -3.14142 D108 -0.00164 0.00000 -0.00000 0.00002 0.00001 -0.00163 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14125 0.00000 0.00002 -0.00000 0.00002 3.14127 D111 -3.13888 -0.00000 0.00000 -0.00000 0.00000 -3.13888 D112 0.00146 0.00000 0.00002 0.00001 0.00003 0.00148 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003264 0.000006 NO RMS Displacement 0.000552 0.000004 NO Predicted change in Energy=-9.837234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728669 5.240355 7.314147 2 9 0 -1.081351 8.017988 3.888278 3 9 0 3.942809 9.708139 4.066083 4 8 0 3.113623 5.632621 4.849334 5 1 0 3.280944 5.418738 3.909775 6 7 0 5.206666 7.486727 0.926953 7 7 0 4.347588 6.049947 2.433437 8 7 0 4.956861 7.084001 3.061458 9 7 0 2.067496 7.504393 8.473914 10 7 0 -0.542521 9.411821 15.372750 11 6 0 4.521640 6.340390 1.156641 12 6 0 5.458033 7.927814 2.148872 13 6 0 4.960793 7.153544 4.512741 14 6 0 3.562707 6.916288 5.053812 15 6 0 2.450578 8.030643 4.956355 16 6 0 1.092488 7.560104 4.618239 17 6 0 0.153285 8.436221 4.212405 18 6 0 0.396150 9.854767 4.354802 19 6 0 1.685949 10.264767 4.333978 20 6 0 2.694001 9.394739 4.473303 21 6 0 3.120119 7.537489 6.307190 22 6 0 2.339010 6.871235 7.369506 23 6 0 1.068297 5.464761 8.880047 24 6 0 1.346632 6.719816 9.346287 25 6 0 0.942590 7.281661 10.649917 26 6 0 0.410392 6.470306 11.659946 27 6 0 0.024682 7.013016 12.874989 28 6 0 0.173552 8.386785 13.098644 29 6 0 0.710775 9.207244 12.100704 30 6 0 1.090891 8.653238 10.888384 31 6 0 -0.222407 8.953663 14.356332 32 1 0 4.141327 5.702112 0.372491 33 1 0 5.985031 8.831867 2.414216 34 1 0 0.855920 6.508609 4.714359 35 1 0 -0.442328 10.492692 4.629474 36 1 0 3.766423 8.309440 6.712056 37 1 0 0.510567 4.672608 9.357597 38 1 0 0.303468 5.402088 11.507904 39 1 0 -0.385074 6.377574 13.651650 40 1 0 0.826739 10.270700 12.276107 41 1 0 1.507302 9.282431 10.111020 42 1 0 5.360984 8.119442 4.806772 43 1 0 5.603700 6.363212 4.908130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229535 0.000000 3 F 5.950918 5.303811 0.000000 4 O 2.854343 4.920510 4.232125 0.000000 5 H 3.745814 5.078009 4.342978 0.978015 0.000000 6 N 7.611760 6.970713 4.047980 4.817013 4.108797 7 N 5.597812 5.955093 4.026381 2.744702 1.927623 8 N 5.648505 6.165709 2.987252 2.949665 2.510267 9 N 2.566268 5.586329 5.272786 4.211353 5.162730 10 N 9.354171 11.581286 12.167444 11.764014 12.726483 11 C 6.850229 6.455206 4.487943 4.014901 3.157296 12 C 6.914524 6.767363 3.023435 4.249313 3.759782 13 C 4.685593 6.135529 2.785992 2.416306 2.488978 14 C 3.358803 4.913196 2.985719 1.375241 1.905483 15 C 3.723713 3.689915 2.415229 2.490300 2.933749 16 C 3.613015 2.338392 3.611546 2.802425 3.142723 17 C 4.724002 1.343243 3.999960 4.126676 4.356494 18 C 5.641465 2.403000 3.561411 5.045368 5.310220 19 C 5.841913 3.592299 2.339876 4.874487 5.119370 20 C 5.124564 4.060909 1.350396 3.804079 4.058405 21 C 2.868260 4.871793 3.226624 2.398730 3.203524 22 C 1.742226 5.013268 4.640345 2.912981 3.868685 23 C 1.714204 6.004808 7.031595 4.523073 5.440729 24 C 2.542509 6.113118 6.599300 4.952458 5.915237 25 C 3.989012 7.096357 7.631250 6.409328 7.373459 26 C 4.704956 8.063464 8.979326 7.375203 8.331328 27 C 6.080203 9.110118 10.010606 8.709660 9.670575 28 C 6.766005 9.302776 9.876256 9.180444 10.143988 29 C 6.299480 8.489404 8.674795 8.434096 9.383489 30 C 4.982941 7.356879 7.469273 7.048808 7.997456 31 C 8.196812 10.544830 11.126881 10.608555 11.571505 32 H 7.363472 6.708234 5.452549 4.593814 3.651430 33 H 7.417876 7.264228 2.768968 4.940643 4.604154 34 H 3.021432 2.591072 4.492899 2.425447 2.777753 35 H 6.285518 2.661180 4.490252 6.026061 6.334487 36 H 3.732859 5.617791 2.998106 3.325845 4.055198 37 H 2.445771 6.605999 8.070748 5.293577 6.157147 38 H 4.432263 8.174311 9.336358 7.230953 8.160711 39 H 6.776807 9.924676 11.032059 9.501399 10.452902 40 H 7.123124 8.892198 8.799481 9.049783 9.977984 41 H 4.920353 6.857292 6.531017 6.602024 7.518601 42 H 5.269704 6.508272 2.254728 3.352122 3.524908 43 H 4.697402 6.961917 3.828334 2.595708 2.698877 6 7 8 9 10 6 N 0.000000 7 N 2.252076 0.000000 8 N 2.186482 1.354581 0.000000 9 N 8.173820 6.618278 6.149784 0.000000 10 N 15.666531 14.235209 13.683196 7.618687 0.000000 11 C 1.355030 1.320931 2.090623 7.805140 15.400557 12 C 1.323189 2.200102 1.340152 7.188962 14.597255 13 C 3.609618 2.432581 1.452953 4.917840 12.382490 14 C 4.478724 2.869312 2.437471 3.778706 11.382489 15 C 4.912021 3.726516 3.281496 3.577278 10.925547 16 C 5.527879 4.201144 4.193283 3.977433 11.034564 17 C 6.101836 5.143074 5.121281 4.763714 11.224493 18 C 6.363869 5.812242 5.490898 5.028393 11.066729 19 C 5.632120 5.334893 4.736606 4.990422 11.293719 20 C 4.746641 4.252415 3.528930 4.468870 11.369842 21 C 5.770893 4.327288 3.756866 2.409109 9.955523 22 C 7.078755 5.392001 5.045561 1.301663 8.877483 23 C 9.190547 7.256375 7.183233 2.307258 7.767187 24 C 9.293719 7.565842 7.257097 1.377040 6.865423 25 C 10.618872 8.978958 8.587092 2.459677 5.389646 26 C 11.799767 10.040254 9.745819 3.737129 4.831714 27 C 13.031996 11.342003 10.983479 4.876884 3.509244 28 C 13.201985 11.688885 11.194748 5.074817 2.595191 29 C 12.166591 10.800509 10.210062 4.230130 3.509827 30 C 10.841147 9.427053 8.869554 2.846623 4.832496 31 C 14.559360 13.094726 12.565613 6.476641 1.159951 32 H 2.151099 2.100245 3.131335 8.554651 16.146459 33 H 2.151094 3.228106 2.128637 7.336839 14.521325 34 H 5.850654 4.195798 4.458797 4.073543 11.134881 35 H 7.392944 6.892304 6.574883 5.478034 10.797976 36 H 6.018187 4.873360 4.030596 2.576548 9.736009 37 H 10.052282 8.035159 8.076243 3.350213 7.729890 38 H 11.846671 9.955932 9.789042 4.091036 5.632999 39 H 13.943302 12.180054 11.882233 5.838986 3.491938 40 H 12.479486 11.273388 10.588801 4.862982 3.493099 41 H 10.062650 8.801219 8.150390 2.480998 5.648391 42 H 3.934099 3.307945 2.069197 4.967221 12.172161 43 H 4.155682 2.792858 2.085218 5.149938 12.513126 11 12 13 14 15 11 C 0.000000 12 C 2.093149 0.000000 13 C 3.481018 2.536655 0.000000 14 C 4.054523 3.613049 1.517791 0.000000 15 C 4.645867 4.115497 2.695788 1.577377 0.000000 16 C 5.022893 5.029013 3.891041 2.589635 1.476529 17 C 5.728240 5.714630 4.984736 3.826529 2.448573 18 C 6.292753 5.848241 5.306365 4.376112 2.812466 19 C 5.791143 4.946175 4.520648 3.905470 2.441991 20 C 4.865137 3.898040 3.187923 2.689677 1.467430 21 C 5.470417 4.786418 2.599142 1.467218 1.586266 22 C 6.606464 6.172494 3.887743 2.619523 2.679547 23 C 8.505487 8.405066 6.089078 4.792607 4.887721 24 C 8.791754 8.376494 6.050904 4.834763 4.712586 25 C 10.189106 9.647513 7.336709 6.189903 5.937310 26 C 11.280012 10.865705 8.500324 7.333280 7.178799 27 C 12.569596 12.058513 9.711443 8.584741 8.344178 28 C 12.872647 12.166918 9.907385 8.852573 8.462184 29 C 11.937925 11.100106 8.936303 7.939816 7.446679 30 C 10.574787 9.796797 7.607499 6.570319 6.117625 31 C 14.267692 13.503401 11.269529 10.247676 9.816129 32 H 1.080244 3.137355 4.463166 4.870708 5.412255 33 H 3.151264 1.079558 2.875698 4.062581 4.426825 34 H 5.111082 5.456675 4.160116 2.758283 2.217675 35 H 7.344601 6.895379 6.352736 5.386190 3.812799 36 H 5.942234 4.881580 2.756737 2.175349 2.211710 37 H 9.280403 9.329496 7.030802 5.733430 5.866086 38 H 11.217042 10.979085 8.584322 7.387201 7.378495 39 H 13.423951 12.994577 10.616029 9.476180 9.294176 40 H 12.358890 11.379757 9.331501 8.420163 7.825182 41 H 9.895592 8.991054 6.913717 5.949678 5.387700 42 H 4.146442 2.666565 1.086079 2.177707 2.915600 43 H 3.904490 3.175327 1.092835 2.119615 3.567188 16 17 18 19 20 16 C 0.000000 17 C 1.346991 0.000000 18 C 2.412418 1.446213 0.000000 19 C 2.783559 2.389021 1.353557 0.000000 20 C 2.439618 2.728015 2.346442 1.338854 0.000000 21 C 2.639006 3.741383 4.074506 3.659024 2.644635 22 C 3.098036 4.146548 4.665255 4.599671 3.857730 23 C 4.749111 5.608360 6.340487 6.639902 6.124298 24 C 4.808857 5.543182 5.970449 6.148582 5.719841 25 C 6.039962 6.587684 6.822606 7.024429 6.758927 26 C 7.158111 7.706932 8.051082 8.348341 8.087955 27 C 8.343466 8.779659 8.989278 9.288841 9.131604 28 C 8.570012 8.886400 8.869008 9.090299 9.042408 29 C 7.671118 7.945472 7.779285 7.898820 7.883247 30 C 6.364720 6.744991 6.679374 6.775792 6.653799 31 C 9.924788 10.164062 10.061074 10.286322 10.313789 32 H 5.547426 6.174526 6.865107 6.522275 5.704990 33 H 5.514714 6.115495 6.003980 4.921462 3.922695 34 H 1.082056 2.112189 3.396681 3.865535 3.430218 35 H 3.309963 2.181232 1.088779 2.160748 3.326628 36 H 3.477859 4.395350 4.393566 3.715768 2.709239 37 H 5.580123 6.384781 7.203875 7.608581 7.135981 38 H 7.262718 7.902710 8.426257 8.776225 8.434543 39 H 9.229522 9.676115 9.956534 10.306232 10.140317 40 H 8.127785 8.297116 7.943896 7.988473 8.070794 41 H 5.771405 6.110900 5.890354 5.862688 5.762353 42 H 4.309114 5.251072 5.278750 4.281569 2.974959 43 H 4.676283 5.872685 6.294101 5.558827 4.224403 21 22 23 24 25 21 C 0.000000 22 C 1.477342 0.000000 23 C 3.889186 2.423761 0.000000 24 C 3.612472 2.217071 1.367484 0.000000 25 C 4.864809 3.588807 2.539560 1.475931 0.000000 26 C 6.093727 4.721037 3.028498 2.508350 1.400604 27 C 7.279615 5.973823 4.409737 3.779584 2.421914 28 C 7.451672 6.309447 5.209160 4.270256 2.794455 29 C 6.492906 5.521985 4.950417 3.765425 2.422063 30 C 5.133225 4.137129 3.768329 2.486279 1.400029 31 C 8.829877 7.727426 6.620276 5.705481 4.229695 32 H 6.295405 7.319386 9.048667 9.453838 10.878988 33 H 5.003836 6.456968 8.793102 8.604017 9.780395 34 H 2.953354 3.062819 4.299730 4.662635 5.986316 35 H 4.923310 5.325276 6.754957 6.299468 6.962359 36 H 1.085143 2.130301 4.480209 3.914265 4.953496 37 H 4.931763 3.482767 1.080103 2.211378 2.943449 38 H 6.288155 4.840265 2.737613 2.738099 2.162733 39 H 8.220272 6.865104 5.070868 4.653180 3.404477 40 H 6.953992 6.157764 5.889704 4.632808 3.404742 41 H 4.484989 3.744529 4.035173 2.679109 2.147648 42 H 2.758877 4.154269 6.485836 6.219419 7.373360 43 H 3.082932 4.120032 6.095345 6.160117 7.452357 26 27 28 29 30 26 C 0.000000 27 C 1.385509 0.000000 28 C 2.408077 1.399795 0.000000 29 C 2.788427 2.425877 1.399159 0.000000 30 C 2.413209 2.788141 2.407853 1.386049 0.000000 31 C 3.719945 2.453883 1.435240 2.454178 3.720440 32 H 11.912877 13.227913 13.598003 12.712420 11.340119 33 H 11.051565 12.176278 12.170800 11.035702 9.787544 34 H 6.959967 8.218349 8.619130 7.865227 6.540124 35 H 8.144584 8.961850 8.748770 7.668200 6.701366 36 H 6.255157 7.325510 7.328248 6.259439 4.971759 37 H 2.922767 4.252721 5.282435 5.303550 4.304125 38 H 1.084269 2.131133 3.384634 3.872534 3.402031 39 H 2.146683 1.083923 2.157501 3.407837 3.872048 40 H 3.872466 3.407999 2.156932 1.084044 2.147495 41 H 3.392703 3.871425 3.392192 2.144517 1.083318 42 H 8.613595 9.736346 9.784481 8.718326 7.450143 43 H 8.518741 9.747745 10.033239 9.152178 7.834099 31 32 33 34 35 31 C 0.000000 32 H 15.005418 0.000000 33 H 13.459616 4.166924 0.000000 34 H 10.005435 5.504194 6.082430 0.000000 35 H 9.850317 7.879179 6.998332 4.191130 0.000000 36 H 8.646430 6.865042 4.864830 3.962930 5.178544 37 H 6.622087 9.745482 9.771372 5.004980 7.558870 38 H 4.582987 11.782046 11.257828 6.905204 8.589718 39 H 2.675682 14.045661 13.148448 9.023990 9.916508 40 H 2.676309 13.174011 11.222081 8.445958 7.754405 41 H 4.595940 10.704939 8.915932 6.102650 5.942485 42 H 11.093434 5.195565 2.573190 4.785282 6.272335 43 H 11.398355 4.811196 3.529770 4.753956 7.326985 36 37 38 39 40 36 H 0.000000 37 H 5.552120 0.000000 38 H 6.591276 2.280099 0.000000 39 H 8.314145 4.706163 2.453835 0.000000 40 H 6.591430 6.321099 4.956544 4.303143 0.000000 41 H 4.195628 4.776148 4.296226 4.955335 2.475367 42 H 2.491752 7.491142 8.824265 10.690329 8.998792 43 H 3.227622 6.971076 8.518993 10.597866 9.611187 41 42 43 41 H 0.000000 42 H 6.658712 0.000000 43 H 7.236877 1.775818 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): 0.3258873 0.0643752 0.0619610 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 2863.8815006538 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 = 2863.8473526512 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000478 0.000370 -0.000261 Rot= 1.000000 -0.000008 0.000001 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3055 2914. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3225 3099. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458810 A.U. after 8 cycles NFock= 8 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 0.000012260 0.000006133 0.000011486 2 9 0.000018931 0.000012931 0.000002527 3 9 0.000027479 0.000001311 -0.000011512 4 8 -0.000012263 0.000019164 -0.000003909 5 1 0.000005883 -0.000001597 0.000002328 6 7 0.000008578 -0.000014814 0.000039326 7 7 0.000016384 -0.000005881 -0.000025137 8 7 0.000009816 0.000019562 0.000035766 9 7 0.000012535 0.000002624 -0.000006350 10 7 -0.000005093 0.000001463 0.000004932 11 6 -0.000025081 -0.000004667 -0.000032990 12 6 -0.000008872 0.000031201 -0.000034692 13 6 0.000024266 0.000007907 -0.000003886 14 6 -0.000021502 -0.000017524 0.000028770 15 6 -0.000000996 0.000008217 -0.000048443 16 6 0.000013826 -0.000010264 0.000006292 17 6 -0.000035968 -0.000010368 -0.000002660 18 6 0.000001062 -0.000004247 0.000007002 19 6 0.000008540 0.000019737 0.000002808 20 6 -0.000034512 -0.000037170 0.000014082 21 6 0.000024321 0.000012817 0.000008589 22 6 -0.000004499 0.000010187 -0.000011778 23 6 -0.000019375 -0.000014554 0.000002533 24 6 0.000001017 -0.000011772 0.000003278 25 6 -0.000001381 -0.000018020 -0.000000983 26 6 -0.000007455 -0.000010315 0.000015689 27 6 -0.000000486 -0.000027025 -0.000008841 28 6 -0.000004230 0.000013976 0.000011426 29 6 0.000007723 0.000001127 -0.000020796 30 6 0.000000296 0.000036194 0.000013910 31 6 0.000009592 -0.000013071 -0.000018189 32 1 0.000000851 -0.000001182 0.000004057 33 1 0.000000539 -0.000003606 0.000005133 34 1 0.000004446 0.000001439 0.000000783 35 1 -0.000008514 -0.000004824 -0.000004795 36 1 -0.000005549 -0.000005403 0.000003431 37 1 0.000000940 0.000004673 0.000002976 38 1 0.000001128 0.000003339 0.000001221 39 1 0.000001438 -0.000002975 -0.000002481 40 1 -0.000000640 0.000000409 -0.000001106 41 1 -0.000003013 -0.000002455 0.000006032 42 1 0.000000299 -0.000000723 0.000001931 43 1 -0.000012721 0.000008047 0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048443 RMS 0.000014673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030052 RMS 0.000008042 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= -1.06D-07 DEPred=-9.84D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.48D-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 --- 0.00154 0.00352 0.01053 0.01070 0.01097 Eigenvalues --- 0.01183 0.01457 0.01523 0.01676 0.01788 Eigenvalues --- 0.01817 0.01835 0.01856 0.01921 0.02035 Eigenvalues --- 0.02098 0.02107 0.02153 0.02157 0.02163 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02305 0.02373 0.02381 0.02444 0.02459 Eigenvalues --- 0.02520 0.02638 0.02800 0.02941 0.03493 Eigenvalues --- 0.03891 0.04717 0.05311 0.05749 0.06643 Eigenvalues --- 0.07522 0.08770 0.09230 0.10392 0.12114 Eigenvalues --- 0.12924 0.15460 0.15873 0.15961 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16048 0.16277 Eigenvalues --- 0.16706 0.17353 0.17897 0.20322 0.20991 Eigenvalues --- 0.21976 0.22719 0.22890 0.23264 0.23428 Eigenvalues --- 0.23748 0.24032 0.24311 0.24559 0.24866 Eigenvalues --- 0.24925 0.25001 0.25109 0.25828 0.26434 Eigenvalues --- 0.28957 0.30279 0.30608 0.31002 0.31839 Eigenvalues --- 0.32949 0.33291 0.34441 0.34732 0.34977 Eigenvalues --- 0.35084 0.35120 0.35265 0.35337 0.35397 Eigenvalues --- 0.35406 0.35433 0.35584 0.35651 0.35738 Eigenvalues --- 0.35942 0.35966 0.36303 0.39743 0.41167 Eigenvalues --- 0.41983 0.42544 0.43829 0.45768 0.46562 Eigenvalues --- 0.46987 0.47438 0.47902 0.48508 0.49296 Eigenvalues --- 0.49904 0.51214 0.51564 0.52648 0.54148 Eigenvalues --- 0.55144 0.56687 0.56942 0.59428 0.60169 Eigenvalues --- 0.63129 0.64857 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.25611889D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58456 -0.55282 -0.04625 0.01451 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047286 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00006 0.00003 -0.00002 3.29231 R2 3.23938 0.00000 0.00003 -0.00001 0.00002 3.23940 R3 2.53836 -0.00002 0.00001 -0.00004 -0.00003 2.53833 R4 2.55188 0.00003 0.00002 0.00004 0.00005 2.55193 R5 1.84818 -0.00000 0.00007 -0.00003 0.00004 1.84822 R6 2.59883 -0.00001 -0.00009 0.00002 -0.00007 2.59876 R7 2.56064 -0.00000 -0.00005 0.00001 -0.00004 2.56060 R8 2.50047 -0.00001 -0.00005 0.00001 -0.00004 2.50043 R9 2.55979 0.00003 0.00003 0.00003 0.00006 2.55985 R10 2.49620 -0.00000 0.00002 -0.00001 0.00001 2.49621 R11 2.53252 0.00001 0.00004 0.00000 0.00005 2.53257 R12 2.74568 0.00001 -0.00004 0.00004 -0.00001 2.74568 R13 2.45979 -0.00000 -0.00001 0.00001 -0.00001 2.45978 R14 2.60223 0.00002 -0.00002 0.00002 0.00001 2.60224 R15 2.19199 0.00001 -0.00001 0.00001 -0.00000 2.19199 R16 2.04137 -0.00000 0.00001 -0.00000 0.00000 2.04137 R17 2.04007 -0.00000 0.00001 -0.00001 -0.00000 2.04007 R18 2.86821 0.00002 -0.00002 0.00006 0.00005 2.86826 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06516 -0.00001 0.00002 -0.00003 -0.00001 2.06515 R21 2.98081 -0.00002 0.00019 -0.00012 0.00007 2.98088 R22 2.77264 -0.00001 -0.00004 0.00001 -0.00002 2.77262 R23 2.79024 -0.00001 -0.00000 -0.00001 -0.00002 2.79022 R24 2.77304 -0.00003 -0.00004 -0.00003 -0.00008 2.77296 R25 2.99761 0.00002 0.00001 0.00007 0.00008 2.99769 R26 2.54544 0.00001 0.00002 0.00001 0.00002 2.54547 R27 2.04479 -0.00000 -0.00000 -0.00000 -0.00001 2.04478 R28 2.73295 0.00000 -0.00005 0.00004 -0.00002 2.73293 R29 2.55785 0.00001 0.00002 0.00000 0.00002 2.55787 R30 2.05749 0.00000 0.00002 -0.00000 0.00001 2.05751 R31 2.53007 0.00001 0.00004 -0.00002 0.00002 2.53009 R32 2.79177 0.00000 0.00000 0.00001 0.00001 2.79178 R33 2.05062 -0.00001 0.00002 -0.00002 -0.00000 2.05062 R34 2.58417 -0.00000 -0.00000 0.00000 0.00000 2.58417 R35 2.04110 -0.00000 0.00002 -0.00001 0.00000 2.04110 R36 2.78910 -0.00000 -0.00001 0.00001 -0.00000 2.78910 R37 2.64676 0.00001 -0.00001 0.00002 0.00000 2.64676 R38 2.64567 0.00003 -0.00000 0.00003 0.00003 2.64570 R39 2.61823 -0.00002 -0.00002 -0.00001 -0.00003 2.61820 R40 2.04897 -0.00000 0.00002 -0.00002 0.00000 2.04897 R41 2.64523 0.00002 0.00000 0.00002 0.00002 2.64525 R42 2.04832 -0.00000 0.00002 -0.00001 0.00001 2.04832 R43 2.64403 0.00001 -0.00001 0.00002 0.00001 2.64403 R44 2.71221 -0.00002 0.00001 -0.00003 -0.00002 2.71219 R45 2.61925 -0.00002 -0.00001 -0.00002 -0.00003 2.61922 R46 2.04855 0.00000 0.00002 -0.00001 0.00001 2.04856 R47 2.04717 -0.00001 0.00001 -0.00001 -0.00001 2.04717 A1 1.55418 0.00002 0.00002 0.00001 0.00002 1.55421 A2 1.86617 0.00000 0.00007 -0.00000 0.00007 1.86624 A3 1.79416 0.00003 0.00006 0.00003 0.00009 1.79425 A4 1.79366 0.00002 -0.00002 0.00009 0.00007 1.79373 A5 1.91043 -0.00002 0.00000 -0.00007 -0.00007 1.91037 A6 2.09538 0.00001 -0.00004 0.00003 -0.00001 2.09536 A7 2.27710 0.00001 0.00003 0.00005 0.00008 2.27718 A8 1.94933 0.00000 0.00001 -0.00001 0.00001 1.94934 A9 2.00036 -0.00002 -0.00001 -0.00008 -0.00008 2.00027 A10 2.15892 0.00002 0.00000 0.00006 0.00006 2.15898 A11 2.12391 0.00001 0.00000 0.00002 0.00002 2.12393 A12 1.92613 -0.00001 -0.00003 0.00002 -0.00001 1.92612 A13 2.21289 0.00001 -0.00003 0.00004 0.00001 2.21290 A14 2.14416 -0.00000 0.00006 -0.00006 -0.00000 2.14416 A15 1.92421 0.00000 -0.00007 0.00008 0.00001 1.92422 A16 1.89018 -0.00000 -0.00000 0.00002 0.00002 1.89020 A17 1.90537 0.00001 -0.00002 0.00002 0.00000 1.90537 A18 1.96267 -0.00000 0.00004 -0.00005 -0.00001 1.96266 A19 1.87535 -0.00001 0.00002 -0.00005 -0.00003 1.87532 A20 1.90546 0.00000 0.00003 -0.00002 0.00001 1.90547 A21 1.97545 0.00002 0.00001 0.00004 0.00005 1.97549 A22 2.00424 -0.00001 -0.00002 -0.00006 -0.00007 2.00417 A23 2.00833 -0.00000 0.00001 0.00004 0.00006 2.00839 A24 2.11412 -0.00001 -0.00001 -0.00005 -0.00005 2.11407 A25 2.11321 -0.00002 0.00002 -0.00004 -0.00002 2.11319 A26 2.02362 0.00000 -0.00008 0.00007 -0.00002 2.02360 A27 2.16530 -0.00001 0.00005 -0.00000 0.00005 2.16534 A28 1.95351 0.00001 0.00006 -0.00002 0.00004 1.95354 A29 2.07620 0.00000 0.00001 -0.00004 -0.00002 2.07618 A30 2.09359 -0.00000 -0.00004 -0.00001 -0.00005 2.09354 A31 2.09792 -0.00000 -0.00007 0.00000 -0.00007 2.09785 A32 2.08338 -0.00000 0.00005 -0.00003 0.00002 2.08340 A33 2.10178 0.00001 0.00002 0.00002 0.00004 2.10182 A34 2.10722 0.00001 -0.00000 0.00003 0.00003 2.10726 A35 2.07546 -0.00001 -0.00006 -0.00000 -0.00006 2.07541 A36 2.08429 -0.00000 0.00007 -0.00004 0.00003 2.08432 A37 2.04386 0.00000 0.00009 -0.00002 0.00007 2.04393 A38 2.06033 -0.00001 -0.00004 -0.00002 -0.00006 2.06027 A39 2.16547 0.00001 -0.00003 0.00005 0.00002 2.16549 A40 2.11650 -0.00001 -0.00010 -0.00000 -0.00010 2.11640 A41 2.05829 -0.00001 0.00000 -0.00000 0.00000 2.05829 A42 2.11074 0.00000 -0.00005 0.00002 -0.00003 2.11071 A43 2.10997 0.00001 0.00005 -0.00001 0.00004 2.11001 A44 2.19299 0.00000 -0.00001 0.00000 -0.00001 2.19298 A45 2.02667 0.00000 0.00002 0.00003 0.00005 2.02672 A46 2.12867 0.00000 0.00001 -0.00000 0.00001 2.12868 A47 1.92618 0.00001 0.00001 0.00003 0.00005 1.92623 A48 1.94705 -0.00000 -0.00005 -0.00001 -0.00006 1.94700 A49 1.99240 -0.00001 -0.00000 -0.00001 -0.00001 1.99238 A50 2.19510 -0.00000 0.00002 -0.00000 0.00002 2.19512 A51 2.09558 0.00001 -0.00002 0.00001 -0.00001 2.09557 A52 1.93177 -0.00001 -0.00003 -0.00000 -0.00003 1.93174 A53 2.10226 0.00001 0.00003 0.00002 0.00005 2.10231 A54 2.24909 0.00000 0.00000 -0.00002 -0.00002 2.24907 A55 1.99706 0.00001 0.00000 0.00001 0.00001 1.99707 A56 2.07827 0.00000 -0.00000 0.00001 0.00000 2.07828 A57 2.20781 -0.00001 0.00000 -0.00002 -0.00002 2.20780 A58 2.11818 -0.00001 0.00000 -0.00002 -0.00001 2.11817 A59 2.08792 0.00000 -0.00001 0.00001 -0.00000 2.08792 A60 2.07709 0.00001 0.00000 0.00001 0.00001 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10257 0.00000 -0.00002 0.00001 -0.00001 2.10256 A63 2.07308 0.00000 0.00002 -0.00001 0.00001 2.07309 A64 2.08855 -0.00000 0.00002 -0.00002 0.00000 2.08856 A65 2.09899 -0.00000 0.00002 -0.00001 0.00001 2.09900 A66 2.09562 0.00000 -0.00004 0.00002 -0.00001 2.09561 A67 2.09713 0.00001 -0.00004 0.00003 -0.00001 2.09712 A68 2.09243 -0.00001 0.00002 -0.00002 -0.00000 2.09243 A69 2.09362 -0.00000 0.00002 -0.00001 0.00001 2.09363 A70 2.08836 -0.00000 0.00004 -0.00002 0.00002 2.08837 A71 2.09546 0.00000 -0.00004 0.00002 -0.00002 2.09545 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10774 -0.00000 -0.00002 0.00000 -0.00002 2.10772 A74 2.08001 0.00000 -0.00001 0.00001 -0.00000 2.08001 A75 2.09544 -0.00000 0.00003 -0.00001 0.00002 2.09546 A76 3.14159 0.00000 -0.00014 0.00014 -0.00000 3.14158 A77 3.14147 -0.00000 0.00002 -0.00017 -0.00015 3.14132 D1 0.00632 0.00001 -0.00007 0.00021 0.00014 0.00645 D2 3.13199 0.00000 -0.00003 0.00013 0.00010 3.13209 D3 -0.00732 -0.00001 0.00007 -0.00022 -0.00015 -0.00747 D4 3.12302 -0.00000 0.00006 -0.00009 -0.00004 3.12299 D5 -0.84989 0.00001 0.00040 0.00006 0.00046 -0.84943 D6 1.67870 -0.00000 0.00038 -0.00005 0.00033 1.67903 D7 2.90056 0.00001 0.00034 0.00001 0.00035 2.90091 D8 -0.00778 -0.00001 0.00004 -0.00033 -0.00029 -0.00807 D9 3.13452 0.00000 0.00001 0.00003 0.00005 3.13457 D10 0.00684 0.00001 -0.00002 0.00018 0.00016 0.00700 D11 -3.13257 0.00000 0.00003 0.00000 0.00004 -3.13253 D12 -0.00077 -0.00000 0.00002 -0.00019 -0.00017 -0.00094 D13 3.11816 -0.00000 -0.00037 -0.00003 -0.00040 3.11776 D14 0.00541 0.00001 -0.00004 0.00032 0.00029 0.00569 D15 -3.13688 -0.00000 -0.00001 -0.00003 -0.00004 -3.13692 D16 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D17 3.13545 0.00000 -0.00005 0.00017 0.00012 3.13557 D18 -3.11987 -0.00000 0.00045 -0.00018 0.00027 -3.11960 D19 0.01964 0.00000 0.00039 -0.00000 0.00039 0.02002 D20 -0.84049 -0.00000 -0.00030 -0.00027 -0.00057 -0.84107 D21 -2.99457 -0.00000 -0.00031 -0.00028 -0.00058 -2.99515 D22 1.21578 -0.00000 -0.00033 -0.00028 -0.00060 1.21518 D23 2.27301 -0.00001 -0.00079 -0.00008 -0.00087 2.27215 D24 0.11894 -0.00000 -0.00079 -0.00008 -0.00087 0.11807 D25 -1.95390 -0.00001 -0.00081 -0.00009 -0.00090 -1.95479 D26 -0.00342 -0.00000 0.00006 -0.00014 -0.00008 -0.00350 D27 -3.13009 -0.00000 0.00002 -0.00006 -0.00004 -3.13013 D28 -0.00247 -0.00000 -0.00000 -0.00004 -0.00005 -0.00252 D29 -3.13471 -0.00000 -0.00005 0.00002 -0.00003 -3.13474 D30 1.17772 0.00000 0.00005 -0.00014 -0.00009 1.17763 D31 -1.30786 0.00001 0.00007 -0.00002 0.00006 -1.30780 D32 -2.61348 0.00001 0.00011 -0.00005 0.00006 -2.61342 D33 -2.99417 -0.00000 0.00003 -0.00009 -0.00007 -2.99423 D34 0.80343 0.00001 0.00005 0.00003 0.00008 0.80351 D35 -0.50219 0.00000 0.00009 -0.00000 0.00009 -0.50211 D36 -0.89696 -0.00000 0.00009 -0.00018 -0.00008 -0.89704 D37 2.90064 0.00000 0.00012 -0.00006 0.00006 2.90070 D38 1.59501 -0.00000 0.00016 -0.00009 0.00007 1.59508 D39 -0.03296 0.00001 -0.00004 0.00018 0.00013 -0.03282 D40 -2.58331 0.00000 -0.00010 0.00009 -0.00001 -2.58332 D41 2.44265 0.00001 -0.00006 0.00009 0.00003 2.44268 D42 -0.10770 0.00000 -0.00011 0.00000 -0.00011 -0.10782 D43 0.08107 0.00000 0.00010 0.00002 0.00013 0.08120 D44 2.67797 0.00000 -0.00000 0.00007 0.00006 2.67803 D45 -2.39959 -0.00001 0.00004 -0.00006 -0.00002 -2.39961 D46 0.19731 -0.00001 -0.00007 -0.00002 -0.00009 0.19722 D47 -2.87466 -0.00000 0.00004 -0.00019 -0.00014 -2.87480 D48 0.28326 -0.00000 0.00005 -0.00015 -0.00010 0.28316 D49 -0.25409 -0.00000 0.00010 -0.00011 -0.00001 -0.25411 D50 2.90383 -0.00000 0.00010 -0.00007 0.00003 2.90386 D51 2.31013 0.00000 0.00013 -0.00022 -0.00009 2.31004 D52 -0.81513 0.00000 0.00013 -0.00018 -0.00004 -0.81517 D53 0.02021 0.00001 -0.00005 0.00015 0.00010 0.02032 D54 3.06447 0.00001 -0.00001 0.00024 0.00023 3.06470 D55 -2.55059 0.00000 -0.00006 0.00005 -0.00001 -2.55060 D56 0.49367 0.00000 -0.00002 0.00014 0.00011 0.49378 D57 1.17482 -0.00000 -0.00011 0.00016 0.00005 1.17487 D58 -2.06411 0.00000 -0.00008 0.00025 0.00018 -2.06393 D59 -0.23635 0.00000 -0.00015 0.00014 -0.00001 -0.23636 D60 -2.57358 -0.00000 -0.00010 0.00012 0.00001 -2.57357 D61 2.28111 0.00001 -0.00008 0.00002 -0.00006 2.28105 D62 -0.05612 0.00000 -0.00003 -0.00000 -0.00004 -0.05616 D63 3.12894 -0.00000 -0.00004 0.00004 -0.00000 3.12894 D64 -0.20718 0.00000 0.00003 -0.00000 0.00003 -0.20715 D65 -0.02915 -0.00000 -0.00005 -0.00000 -0.00005 -0.02920 D66 2.91791 0.00000 0.00003 -0.00004 -0.00001 2.91789 D67 -2.84930 0.00000 -0.00014 0.00008 -0.00006 -2.84936 D68 0.46097 -0.00000 -0.00026 0.00004 -0.00022 0.46075 D69 0.48328 -0.00000 -0.00022 0.00011 -0.00011 0.48317 D70 -2.48964 -0.00001 -0.00034 0.00007 -0.00026 -2.48991 D71 -0.25026 -0.00000 0.00030 -0.00010 0.00020 -0.25006 D72 2.71150 0.00000 0.00042 -0.00007 0.00035 2.71186 D73 2.79405 -0.00000 -0.00013 0.00006 -0.00006 2.79398 D74 -0.24728 -0.00000 -0.00017 -0.00003 -0.00020 -0.24747 D75 -0.05053 0.00000 -0.00028 -0.00009 -0.00037 -0.05090 D76 3.07428 0.00000 -0.00023 -0.00018 -0.00041 3.07387 D77 1.28608 -0.00001 -0.00017 -0.00018 -0.00035 1.28573 D78 -1.87230 -0.00001 -0.00012 -0.00027 -0.00039 -1.87269 D79 -2.66825 0.00000 -0.00019 -0.00014 -0.00034 -2.66859 D80 0.45656 -0.00000 -0.00015 -0.00023 -0.00038 0.45618 D81 0.00718 0.00001 -0.00005 0.00020 0.00015 0.00733 D82 3.13861 0.00001 -0.00000 0.00013 0.00013 3.13874 D83 -3.12196 0.00000 -0.00004 0.00006 0.00002 -3.12194 D84 0.00947 -0.00000 0.00001 -0.00001 0.00000 0.00947 D85 -2.95190 -0.00000 0.00001 -0.00009 -0.00008 -2.95198 D86 0.19032 -0.00000 0.00004 -0.00012 -0.00008 0.19024 D87 0.20028 -0.00000 -0.00004 -0.00002 -0.00006 0.20022 D88 -2.94068 -0.00000 -0.00002 -0.00005 -0.00007 -2.94075 D89 -3.13195 -0.00000 0.00003 -0.00003 -0.00000 -3.13195 D90 0.02189 -0.00000 0.00004 -0.00003 0.00001 0.02190 D91 0.00902 -0.00000 0.00001 -0.00000 0.00001 0.00902 D92 -3.12033 -0.00000 0.00001 0.00000 0.00001 -3.12032 D93 3.13394 0.00000 -0.00003 0.00003 0.00000 3.13395 D94 -0.00643 -0.00000 -0.00004 0.00003 -0.00001 -0.00645 D95 -0.00703 0.00000 -0.00001 0.00000 -0.00000 -0.00704 D96 3.13577 -0.00000 -0.00002 -0.00000 -0.00002 3.13575 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D99 3.12472 -0.00000 -0.00001 -0.00000 -0.00001 3.12471 D100 -0.01065 0.00000 -0.00001 0.00000 -0.00001 -0.01066 D101 -0.00143 0.00000 -0.00001 0.00001 -0.00000 -0.00144 D102 -3.13982 0.00000 -0.00001 0.00001 -0.00000 -3.13982 D103 3.13395 0.00000 -0.00001 0.00000 -0.00001 3.13394 D104 -0.00444 0.00000 -0.00001 0.00000 -0.00001 -0.00444 D105 0.00338 -0.00000 0.00001 -0.00001 0.00001 0.00339 D106 -3.14001 0.00000 0.00001 0.00000 0.00001 -3.14000 D107 -3.14142 -0.00000 0.00001 -0.00001 0.00000 -3.14141 D108 -0.00163 0.00000 0.00001 -0.00000 0.00001 -0.00162 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14127 0.00000 0.00001 0.00001 0.00002 3.14129 D111 -3.13888 -0.00000 0.00000 -0.00001 -0.00000 -3.13889 D112 0.00148 0.00000 0.00002 -0.00000 0.00002 0.00150 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002002 0.000006 NO RMS Displacement 0.000473 0.000004 NO Predicted change in Energy=-4.125694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728053 5.240620 7.313945 2 9 0 -1.081315 8.017758 3.887732 3 9 0 3.942706 9.708165 4.066024 4 8 0 3.113654 5.632655 4.849357 5 1 0 3.281433 5.418569 3.909902 6 7 0 5.206375 7.486931 0.927161 7 7 0 4.348574 6.049513 2.433657 8 7 0 4.957114 7.084029 3.061692 9 7 0 2.067386 7.504454 8.473911 10 7 0 -0.541859 9.411595 15.373112 11 6 0 4.522072 6.340183 1.156829 12 6 0 5.457546 7.928231 2.149021 13 6 0 4.960844 7.153644 4.512969 14 6 0 3.562689 6.916291 5.053890 15 6 0 2.450481 8.030595 4.956133 16 6 0 1.092478 7.559909 4.617907 17 6 0 0.153266 8.435996 4.211989 18 6 0 0.396029 9.854552 4.354369 19 6 0 1.685794 10.264707 4.333772 20 6 0 2.693849 9.394665 4.473109 21 6 0 3.119897 7.537587 6.307133 22 6 0 2.338701 6.871368 7.369415 23 6 0 1.067630 5.465038 8.879835 24 6 0 1.346358 6.719952 9.346221 25 6 0 0.942540 7.281725 10.649951 26 6 0 0.410096 6.470374 11.659856 27 6 0 0.024606 7.013002 12.874987 28 6 0 0.173946 8.386696 13.098875 29 6 0 0.711426 9.207139 12.101054 30 6 0 1.091321 8.653229 10.888639 31 6 0 -0.221791 8.953486 14.356660 32 1 0 4.142150 5.701627 0.372714 33 1 0 5.983971 8.832636 2.414294 34 1 0 0.855981 6.508402 4.714046 35 1 0 -0.442611 10.492414 4.628721 36 1 0 3.766088 8.309595 6.712069 37 1 0 0.509691 4.672997 9.357327 38 1 0 0.302822 5.402217 11.507627 39 1 0 -0.385343 6.377574 13.651563 40 1 0 0.827755 10.270529 12.276652 41 1 0 1.507943 9.282397 10.111372 42 1 0 5.360916 8.119583 4.807025 43 1 0 5.603739 6.363371 4.908486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229148 0.000000 3 F 5.950852 5.303778 0.000000 4 O 2.854431 4.920488 4.232106 0.000000 5 H 3.745953 5.078371 4.343074 0.978038 0.000000 6 N 7.611547 6.970065 4.047616 4.816787 4.108560 7 N 5.598093 5.955839 4.026796 2.744887 1.927739 8 N 5.648598 6.165779 2.987272 2.949674 2.510204 9 N 2.566244 5.586666 5.272820 4.211377 5.162848 10 N 9.354127 11.582217 12.167560 11.764038 12.726626 11 C 6.850230 6.455233 4.488026 4.014847 3.157208 12 C 6.914392 6.766671 3.022880 4.249154 3.759597 13 C 4.685730 6.135577 2.786026 2.416335 2.488894 14 C 3.358811 4.913241 2.985775 1.375205 1.905515 15 C 3.723593 3.689882 2.415217 2.490244 2.933899 16 C 3.612711 2.338410 3.611562 2.802325 3.142949 17 C 4.723612 1.343226 3.999947 4.126603 4.356782 18 C 5.641077 2.402938 3.561389 5.045286 5.310466 19 C 5.841632 3.592301 2.339889 4.874476 5.119647 20 C 5.124374 4.060838 1.350425 3.804014 4.058547 21 C 2.868267 4.871781 3.226607 2.398732 3.203599 22 C 1.742213 5.013267 4.640328 2.913015 3.868798 23 C 1.714214 6.004618 7.031570 4.523169 5.440893 24 C 2.542491 6.113346 6.599312 4.952508 5.915376 25 C 3.988994 7.096854 7.631298 6.409373 7.373604 26 C 4.704917 8.063785 8.979361 7.375222 8.331426 27 C 6.080153 9.110618 10.010657 8.709668 9.670672 28 C 6.765978 9.303599 9.876347 9.180478 10.144135 29 C 6.299462 8.490419 8.674902 8.434142 9.383666 30 C 4.982947 7.357776 7.469362 7.048874 7.997649 31 C 8.196774 10.545750 11.126984 10.608578 11.571645 32 H 7.363497 6.708533 5.452767 4.593789 3.651391 33 H 7.417682 7.263148 2.767945 4.940458 4.603956 34 H 3.021135 2.591151 4.492915 2.425352 2.777986 35 H 6.285185 2.661002 4.490287 6.026023 6.334754 36 H 3.732887 5.617773 2.998124 3.325865 4.055252 37 H 2.445815 6.605695 8.070713 5.293710 6.157343 38 H 4.432196 8.174331 9.336349 7.230936 8.160748 39 H 6.776762 9.925068 11.032108 9.501406 10.452985 40 H 7.123129 8.893453 8.799636 9.049857 9.978204 41 H 4.920367 6.858372 6.531124 6.602100 7.518821 42 H 5.269798 6.508288 2.254771 3.352132 3.524848 43 H 4.697632 6.961960 3.828371 2.595759 2.698689 6 7 8 9 10 6 N 0.000000 7 N 2.252005 0.000000 8 N 2.186477 1.354612 0.000000 9 N 8.173554 6.618560 6.149748 0.000000 10 N 15.666270 14.235498 13.683104 7.618683 0.000000 11 C 1.355009 1.320939 2.090710 7.805170 15.400638 12 C 1.323168 2.200095 1.340178 7.188672 14.596911 13 C 3.609624 2.432595 1.452950 4.917746 12.382277 14 C 4.478529 2.869589 2.437501 3.778678 11.382451 15 C 4.911531 3.726973 3.281479 3.577478 10.925873 16 C 5.527303 4.201714 4.193290 3.977724 11.035136 17 C 6.101207 5.143770 5.121324 4.763990 11.225224 18 C 6.363239 5.812922 5.490930 5.028620 11.067454 19 C 5.631654 5.335606 4.736712 4.990527 11.294125 20 C 4.746155 4.252943 3.528953 4.468978 11.370143 21 C 5.770620 4.327566 3.756857 2.409108 9.955518 22 C 7.078497 5.392286 5.045572 1.301660 8.877473 23 C 9.190336 7.256680 7.183315 2.307272 7.767137 24 C 9.293469 7.566130 7.257095 1.377044 6.865400 25 C 10.618618 8.979248 8.587058 2.459683 5.389623 26 C 11.799510 10.040492 9.745788 3.737135 4.831694 27 C 13.031727 11.342239 10.983417 4.876880 3.509239 28 C 13.201725 11.689175 11.194672 5.074817 2.595178 29 C 12.166330 10.800834 10.209973 4.230123 3.509827 30 C 10.840893 9.427393 8.869490 2.846630 4.832483 31 C 14.559094 13.095011 12.565518 6.476633 1.159949 32 H 2.151116 2.100267 3.131423 8.554778 16.146695 33 H 2.151079 3.228107 2.128658 7.336393 14.520764 34 H 5.850124 4.196303 4.458802 4.073844 11.135446 35 H 7.392260 6.892976 6.574929 5.478455 10.799072 36 H 6.018004 4.873610 4.030610 2.576417 9.735834 37 H 10.052103 8.035485 8.076365 3.350222 7.729795 38 H 11.846397 9.956105 9.789012 4.091029 5.632990 39 H 13.943041 12.180271 11.882184 5.838992 3.491920 40 H 12.479250 11.273761 10.588715 4.862993 3.493089 41 H 10.062397 8.801592 8.150313 2.480996 5.648388 42 H 3.934142 3.308006 2.069207 4.967069 12.171862 43 H 4.155867 2.792620 2.085214 5.149769 12.512731 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481079 2.536720 0.000000 14 C 4.054553 3.612862 1.517817 0.000000 15 C 4.645825 4.114948 2.695804 1.577415 0.000000 16 C 5.022838 5.028407 3.891056 2.589646 1.476521 17 C 5.728254 5.713935 4.984758 3.826547 2.448529 18 C 6.292795 5.847497 5.306372 4.376122 2.812420 19 C 5.791314 4.945540 4.520705 3.905534 2.441994 20 C 4.865180 3.897415 3.187951 2.689708 1.467388 21 C 5.470420 4.786136 2.599139 1.467205 1.586309 22 C 6.606473 6.172250 3.887750 2.619508 2.679596 23 C 8.505519 8.404912 6.089173 4.792631 4.887719 24 C 8.791787 8.376246 6.050861 4.834747 4.712722 25 C 10.189156 9.647230 7.336601 6.189880 5.937529 26 C 11.280021 10.865454 8.500245 7.333245 7.178953 27 C 12.569611 12.058227 9.711312 8.584693 8.344377 28 C 12.872718 12.166590 9.907199 8.852539 8.462486 29 C 11.938028 11.099740 8.936075 7.939787 7.447045 30 C 10.574892 9.796451 7.607308 6.570305 6.117975 31 C 14.267765 13.503054 11.269312 10.247633 9.816450 32 H 1.080246 3.137404 4.463219 4.870790 5.412354 33 H 3.151300 1.079556 2.875802 4.062321 4.426033 34 H 5.110999 5.456159 4.160128 2.758285 2.217680 35 H 7.344598 6.894620 6.352802 5.386265 3.812837 36 H 5.942288 4.881381 2.756757 2.175368 2.211782 37 H 9.280456 9.329389 7.030944 5.733475 5.866059 38 H 11.216990 10.978863 8.584283 7.387143 7.378542 39 H 13.423952 12.994320 10.615927 9.476136 9.294347 40 H 12.359047 11.379377 9.331247 8.420158 7.825634 41 H 9.895728 8.990671 6.913482 5.949669 5.388124 42 H 4.146547 2.666634 1.086078 2.177722 2.915611 43 H 3.904544 3.175658 1.092831 2.119610 3.567205 16 17 18 19 20 16 C 0.000000 17 C 1.347003 0.000000 18 C 2.412443 1.446204 0.000000 19 C 2.783647 2.389070 1.353567 0.000000 20 C 2.439608 2.727965 2.346395 1.338866 0.000000 21 C 2.639017 3.741345 4.074441 3.658960 2.644598 22 C 3.098058 4.146508 4.665176 4.599584 3.857687 23 C 4.749013 5.608158 6.340246 6.639702 6.124197 24 C 4.809047 5.543339 5.970547 6.148589 5.719881 25 C 6.040316 6.588068 6.822937 7.024580 6.759066 26 C 7.158336 7.707163 8.051274 8.348406 8.088037 27 C 8.343790 8.780034 8.989622 9.288999 9.131743 28 C 8.570537 8.887047 8.869629 9.090635 9.042663 29 C 7.671771 7.946292 7.780087 7.899274 7.883572 30 C 6.365330 6.745724 6.680067 6.776175 6.654084 31 C 9.925355 10.164783 10.061782 10.286714 10.314077 32 H 5.547556 6.174788 6.865405 6.522681 5.705205 33 H 5.513842 6.114421 6.002774 4.920320 3.921671 34 H 1.082053 2.112223 3.396710 3.865620 3.430207 35 H 3.310015 2.181190 1.088785 2.160775 3.326656 36 H 3.477893 4.395323 4.393511 3.715695 2.709247 37 H 5.579965 6.384489 7.203543 7.608321 7.135845 38 H 7.262743 7.902690 8.426214 8.776139 8.434518 39 H 9.229778 9.676402 9.956793 10.306340 10.140427 40 H 8.128586 8.298146 7.944935 7.989093 8.071228 41 H 5.772152 6.111814 5.891248 5.863210 5.762723 42 H 4.309126 5.251076 5.278742 4.281594 2.974993 43 H 4.676282 5.872694 6.294095 5.558868 4.224425 21 22 23 24 25 21 C 0.000000 22 C 1.477349 0.000000 23 C 3.889223 2.423789 0.000000 24 C 3.612481 2.217077 1.367485 0.000000 25 C 4.864814 3.588812 2.539550 1.475930 0.000000 26 C 6.093735 4.721037 3.028460 2.508343 1.400606 27 C 7.279610 5.973811 4.409687 3.779564 2.421901 28 C 7.451669 6.309445 5.209132 4.270246 2.794446 29 C 6.492893 5.521980 4.950400 3.765414 2.422051 30 C 5.133222 4.137139 3.768344 2.486294 1.400047 31 C 8.829866 7.727414 6.620234 5.705460 4.229675 32 H 6.295481 7.319465 9.048743 9.453955 10.879146 33 H 5.003426 6.456609 8.792858 8.603633 9.779948 34 H 2.953382 3.062873 4.299674 4.662860 5.986692 35 H 4.923366 5.325324 6.754799 6.299736 6.962928 36 H 1.085142 2.130266 4.480222 3.914181 4.953367 37 H 4.931809 3.482801 1.080104 2.211371 2.943416 38 H 6.288152 4.840248 2.737548 2.738078 2.162730 39 H 8.220279 6.865102 5.070823 4.653169 3.404473 40 H 6.953995 6.157777 5.889707 4.632814 3.404744 41 H 4.484974 3.744536 4.035194 2.679121 2.147658 42 H 2.758842 4.154235 6.485885 6.219320 7.373184 43 H 3.082932 4.120038 6.095482 6.160028 7.452153 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408076 1.399808 0.000000 29 C 2.788429 2.425887 1.399163 0.000000 30 C 2.413234 2.788155 2.407854 1.386033 0.000000 31 C 3.719930 2.453884 1.435229 2.454178 3.720429 32 H 11.912967 13.228028 13.598214 12.712689 11.340379 33 H 11.051189 12.175845 12.170272 11.035095 9.786967 34 H 6.960211 8.218684 8.619658 7.865873 6.540739 35 H 8.144985 8.962450 8.749726 7.669387 6.702397 36 H 6.255079 7.325394 7.328077 6.259210 4.971538 37 H 2.922691 4.252631 5.282373 5.303506 4.304121 38 H 1.084270 2.131129 3.384641 3.872537 3.402052 39 H 2.146679 1.083926 2.157507 3.407846 3.872066 40 H 3.872473 3.408010 2.156929 1.084050 2.147488 41 H 3.392719 3.871436 3.392198 2.144514 1.083314 42 H 8.613467 9.736157 9.784211 8.717993 7.449849 43 H 8.518591 9.747508 10.032895 9.151765 7.833748 31 32 33 34 35 31 C 0.000000 32 H 15.005644 0.000000 33 H 13.459056 4.166963 0.000000 34 H 10.006000 5.504268 6.081711 0.000000 35 H 9.851389 7.879421 6.997106 4.191177 0.000000 36 H 8.646244 6.865155 4.864509 3.962968 5.178627 37 H 6.622008 9.745569 9.771185 5.004867 7.558585 38 H 4.582982 11.782036 11.257528 6.905242 8.589827 39 H 2.675674 14.045745 13.148068 9.024257 9.916998 40 H 2.676300 13.174363 11.221417 8.446739 7.755895 41 H 4.595937 10.705253 8.915274 6.103378 5.943758 42 H 11.093131 5.195673 2.573286 4.785289 6.272403 43 H 11.397961 4.811172 3.530275 4.753951 7.327046 36 37 38 39 40 36 H 0.000000 37 H 5.552149 0.000000 38 H 6.591239 2.279988 0.000000 39 H 8.314064 4.706074 2.453845 0.000000 40 H 6.591179 6.321075 4.956553 4.303148 0.000000 41 H 4.195333 4.776156 4.296236 4.955349 2.475378 42 H 2.491742 7.491234 8.824198 10.690180 8.998413 43 H 3.227641 6.971290 8.518932 10.597675 9.610712 41 42 43 41 H 0.000000 42 H 6.658351 0.000000 43 H 7.236456 1.775821 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): 0.3258803 0.0643733 0.0619613 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 2863.8789550390 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 = 2863.8448069754 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000317 0.000129 -0.000090 Rot= 1.000000 -0.000003 -0.000003 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 75. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2250 2159. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458815 A.U. after 7 cycles NFock= 7 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 -0.000002519 -0.000001922 0.000006787 2 9 0.000008179 0.000002651 0.000000125 3 9 0.000010470 -0.000002219 -0.000004313 4 8 -0.000002968 -0.000009210 -0.000018315 5 1 0.000002574 0.000007234 0.000020193 6 7 -0.000002565 0.000023727 -0.000001431 7 7 -0.000028554 0.000001818 0.000001795 8 7 0.000010057 -0.000000129 -0.000010919 9 7 0.000006963 0.000006699 0.000000373 10 7 -0.000001500 0.000002942 0.000012112 11 6 0.000021976 -0.000020502 0.000015633 12 6 -0.000004305 0.000013737 -0.000010471 13 6 0.000016865 0.000002253 -0.000003235 14 6 -0.000014906 0.000011825 0.000007918 15 6 0.000007492 -0.000006515 -0.000037054 16 6 0.000006516 0.000007309 0.000005289 17 6 -0.000021963 -0.000009860 -0.000001012 18 6 -0.000006535 -0.000000851 0.000005149 19 6 0.000008053 0.000018604 -0.000008397 20 6 -0.000015269 -0.000022018 0.000018815 21 6 0.000015983 -0.000001367 0.000014719 22 6 0.000002812 0.000008706 -0.000009698 23 6 -0.000002572 -0.000010347 0.000000029 24 6 -0.000003113 -0.000006917 0.000000845 25 6 -0.000000361 -0.000005529 -0.000001675 26 6 -0.000002581 -0.000012907 0.000002750 27 6 -0.000004032 -0.000012876 0.000007572 28 6 0.000001779 0.000000779 0.000002870 29 6 0.000004230 0.000012473 -0.000005784 30 6 0.000000347 0.000011870 0.000005054 31 6 -0.000000193 -0.000010900 -0.000021831 32 1 0.000000111 0.000002508 0.000005558 33 1 -0.000001019 -0.000002337 0.000004255 34 1 0.000003810 0.000001286 -0.000001220 35 1 -0.000002964 -0.000005209 -0.000000181 36 1 -0.000004167 -0.000003368 -0.000002643 37 1 0.000003502 0.000002477 -0.000000706 38 1 0.000000346 0.000004723 0.000002348 39 1 0.000002390 -0.000002232 -0.000004634 40 1 -0.000000716 -0.000003392 -0.000002313 41 1 -0.000003392 -0.000000449 0.000004648 42 1 0.000000339 -0.000000950 0.000000679 43 1 -0.000008601 0.000008381 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037054 RMS 0.000009522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020686 RMS 0.000005403 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= -4.23D-08 DEPred=-4.13D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.48D-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 --- 0.00154 0.00286 0.00983 0.01060 0.01098 Eigenvalues --- 0.01176 0.01453 0.01515 0.01677 0.01788 Eigenvalues --- 0.01815 0.01849 0.01903 0.01923 0.02051 Eigenvalues --- 0.02099 0.02110 0.02155 0.02158 0.02180 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02219 Eigenvalues --- 0.02293 0.02372 0.02385 0.02437 0.02495 Eigenvalues --- 0.02524 0.02650 0.02941 0.03013 0.03900 Eigenvalues --- 0.04428 0.04684 0.05316 0.05771 0.06658 Eigenvalues --- 0.07631 0.08732 0.09173 0.09917 0.12048 Eigenvalues --- 0.12888 0.15376 0.15875 0.15962 0.15999 Eigenvalues --- 0.16000 0.16003 0.16008 0.16062 0.16184 Eigenvalues --- 0.16690 0.17257 0.18007 0.20286 0.20978 Eigenvalues --- 0.22003 0.22737 0.22821 0.23197 0.23404 Eigenvalues --- 0.23839 0.23994 0.24293 0.24667 0.24856 Eigenvalues --- 0.24977 0.25001 0.25229 0.25829 0.26548 Eigenvalues --- 0.28380 0.30165 0.30679 0.31040 0.32081 Eigenvalues --- 0.33005 0.33348 0.34392 0.34890 0.34987 Eigenvalues --- 0.35065 0.35104 0.35236 0.35344 0.35406 Eigenvalues --- 0.35425 0.35440 0.35582 0.35681 0.35756 Eigenvalues --- 0.35934 0.35973 0.36534 0.40051 0.41212 Eigenvalues --- 0.41978 0.42560 0.44940 0.45815 0.46563 Eigenvalues --- 0.46739 0.47405 0.47959 0.48945 0.49285 Eigenvalues --- 0.49984 0.50996 0.51294 0.52364 0.54419 Eigenvalues --- 0.54966 0.56234 0.57129 0.58073 0.60035 Eigenvalues --- 0.63943 0.67352 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.00192785D-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: 1.40788 -0.29359 -0.11429 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042205 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 0.00001 -0.00002 0.00002 0.00000 3.29231 R2 3.23940 -0.00001 0.00001 -0.00001 -0.00000 3.23940 R3 2.53833 -0.00001 -0.00001 -0.00001 -0.00003 2.53830 R4 2.55193 0.00001 0.00003 0.00001 0.00004 2.55197 R5 1.84822 -0.00002 0.00003 -0.00003 -0.00000 1.84822 R6 2.59876 0.00000 -0.00004 0.00002 -0.00003 2.59873 R7 2.56060 0.00002 -0.00002 0.00003 0.00000 2.56060 R8 2.50043 -0.00001 -0.00003 0.00000 -0.00003 2.50040 R9 2.55985 -0.00000 0.00003 -0.00000 0.00003 2.55987 R10 2.49621 -0.00001 0.00001 -0.00001 -0.00000 2.49621 R11 2.53257 0.00000 0.00003 -0.00000 0.00002 2.53259 R12 2.74568 -0.00000 -0.00001 -0.00000 -0.00001 2.74567 R13 2.45978 0.00000 -0.00000 0.00001 0.00000 2.45978 R14 2.60224 0.00001 -0.00000 0.00002 0.00002 2.60225 R15 2.19199 0.00001 -0.00000 0.00001 0.00000 2.19199 R16 2.04137 -0.00000 0.00000 -0.00001 -0.00000 2.04137 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00001 2.04006 R18 2.86826 0.00000 0.00002 0.00001 0.00003 2.86829 R19 2.05239 -0.00000 0.00000 -0.00001 -0.00001 2.05239 R20 2.06515 -0.00001 0.00000 -0.00002 -0.00002 2.06514 R21 2.98088 -0.00001 0.00007 -0.00009 -0.00002 2.98086 R22 2.77262 -0.00001 -0.00002 -0.00001 -0.00002 2.77259 R23 2.79022 -0.00001 -0.00001 0.00001 -0.00000 2.79022 R24 2.77296 -0.00002 -0.00004 -0.00001 -0.00005 2.77291 R25 2.99769 0.00001 0.00003 0.00005 0.00008 2.99777 R26 2.54547 0.00000 0.00001 -0.00000 0.00001 2.54548 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00001 2.04478 R28 2.73293 0.00000 -0.00002 0.00003 0.00001 2.73294 R29 2.55787 0.00001 0.00001 -0.00000 0.00001 2.55788 R30 2.05751 -0.00000 0.00001 -0.00001 0.00000 2.05751 R31 2.53009 0.00001 0.00002 -0.00001 0.00001 2.53010 R32 2.79178 -0.00000 0.00000 -0.00001 -0.00000 2.79178 R33 2.05062 -0.00001 0.00000 -0.00001 -0.00001 2.05061 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 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 2.64676 0.00001 -0.00000 0.00001 0.00001 2.64677 R38 2.64570 0.00001 0.00001 0.00002 0.00003 2.64573 R39 2.61820 -0.00000 -0.00002 -0.00000 -0.00002 2.61819 R40 2.04897 -0.00001 0.00001 -0.00001 -0.00001 2.04897 R41 2.64525 0.00001 0.00001 0.00001 0.00002 2.64527 R42 2.04832 -0.00000 0.00001 -0.00001 -0.00000 2.04832 R43 2.64403 0.00001 0.00000 0.00001 0.00001 2.64405 R44 2.71219 -0.00001 -0.00001 -0.00002 -0.00002 2.71217 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 1.55421 0.00001 0.00001 0.00001 0.00002 1.55423 A2 1.86624 -0.00001 0.00004 -0.00005 -0.00001 1.86624 A3 1.79425 -0.00001 0.00005 -0.00001 0.00004 1.79429 A4 1.79373 -0.00001 0.00002 -0.00002 0.00001 1.79373 A5 1.91037 0.00001 -0.00003 0.00002 -0.00000 1.91036 A6 2.09536 -0.00001 -0.00001 -0.00003 -0.00004 2.09532 A7 2.27718 0.00000 0.00004 0.00000 0.00004 2.27721 A8 1.94934 -0.00000 0.00001 -0.00001 -0.00000 1.94934 A9 2.00027 0.00001 -0.00003 0.00001 -0.00002 2.00025 A10 2.15898 -0.00000 0.00002 0.00001 0.00003 2.15901 A11 2.12393 -0.00001 0.00001 -0.00002 -0.00001 2.12392 A12 1.92612 -0.00000 -0.00001 -0.00001 -0.00002 1.92610 A13 2.21290 0.00001 -0.00000 0.00003 0.00003 2.21293 A14 2.14416 -0.00000 0.00001 -0.00002 -0.00001 2.14415 A15 1.92422 -0.00001 -0.00001 -0.00002 -0.00003 1.92420 A16 1.89020 0.00000 0.00001 0.00002 0.00002 1.89022 A17 1.90537 0.00001 -0.00000 0.00002 0.00002 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00001 1.96267 A19 1.87532 0.00000 -0.00001 -0.00001 -0.00002 1.87530 A20 1.90547 -0.00000 0.00001 -0.00000 0.00000 1.90547 A21 1.97549 0.00001 0.00002 0.00001 0.00003 1.97552 A22 2.00417 0.00000 -0.00003 0.00002 -0.00001 2.00416 A23 2.00839 -0.00000 0.00003 -0.00002 0.00000 2.00839 A24 2.11407 -0.00001 -0.00002 -0.00001 -0.00003 2.11404 A25 2.11319 -0.00001 -0.00000 -0.00002 -0.00003 2.11317 A26 2.02360 0.00001 -0.00002 0.00006 0.00004 2.02364 A27 2.16534 -0.00000 0.00003 0.00002 0.00005 2.16539 A28 1.95354 0.00000 0.00003 -0.00002 0.00001 1.95355 A29 2.07618 0.00000 -0.00001 -0.00003 -0.00004 2.07614 A30 2.09354 -0.00000 -0.00003 -0.00003 -0.00005 2.09349 A31 2.09785 0.00000 -0.00004 0.00003 -0.00001 2.09783 A32 2.08340 -0.00000 0.00002 -0.00003 -0.00001 2.08339 A33 2.10182 -0.00000 0.00002 0.00000 0.00002 2.10184 A34 2.10726 0.00000 0.00001 0.00002 0.00004 2.10729 A35 2.07541 0.00000 -0.00003 0.00001 -0.00002 2.07539 A36 2.08432 -0.00000 0.00003 -0.00003 0.00000 2.08432 A37 2.04393 0.00000 0.00004 -0.00003 0.00001 2.04394 A38 2.06027 -0.00000 -0.00003 -0.00000 -0.00003 2.06023 A39 2.16549 0.00000 0.00000 0.00003 0.00003 2.16553 A40 2.11640 -0.00001 -0.00006 0.00003 -0.00003 2.11637 A41 2.05829 -0.00001 0.00000 -0.00001 -0.00001 2.05828 A42 2.11071 0.00000 -0.00002 0.00001 -0.00001 2.11069 A43 2.11001 0.00001 0.00003 -0.00001 0.00002 2.11003 A44 2.19298 0.00000 -0.00001 -0.00001 -0.00002 2.19296 A45 2.02672 -0.00000 0.00002 0.00000 0.00002 2.02674 A46 2.12868 0.00001 0.00001 0.00000 0.00001 2.12869 A47 1.92623 -0.00000 0.00002 0.00002 0.00004 1.92627 A48 1.94700 0.00000 -0.00003 0.00002 -0.00002 1.94698 A49 1.99238 -0.00000 -0.00001 -0.00001 -0.00002 1.99237 A50 2.19512 -0.00000 0.00001 -0.00001 0.00000 2.19512 A51 2.09557 0.00001 -0.00001 0.00002 0.00002 2.09559 A52 1.93174 -0.00000 -0.00002 -0.00001 -0.00002 1.93171 A53 2.10231 0.00000 0.00003 0.00001 0.00003 2.10234 A54 2.24907 0.00000 -0.00001 -0.00000 -0.00001 2.24906 A55 1.99707 0.00000 0.00001 0.00001 0.00002 1.99709 A56 2.07828 0.00000 0.00000 0.00001 0.00001 2.07828 A57 2.20780 -0.00001 -0.00001 -0.00001 -0.00002 2.20777 A58 2.11817 -0.00001 -0.00000 -0.00001 -0.00002 2.11815 A59 2.08792 0.00000 -0.00000 0.00001 0.00000 2.08793 A60 2.07710 0.00000 0.00001 0.00001 0.00001 2.07711 A61 2.10747 -0.00000 -0.00000 -0.00000 -0.00001 2.10747 A62 2.10256 0.00000 -0.00001 0.00001 0.00000 2.10256 A63 2.07309 -0.00000 0.00001 -0.00001 0.00000 2.07309 A64 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08855 A65 2.09900 -0.00000 0.00001 -0.00001 -0.00000 2.09900 A66 2.09561 0.00001 -0.00001 0.00002 0.00001 2.09562 A67 2.09712 0.00001 -0.00001 0.00002 0.00001 2.09714 A68 2.09243 -0.00000 0.00000 -0.00001 -0.00001 2.09242 A69 2.09363 -0.00000 0.00001 -0.00001 -0.00001 2.09362 A70 2.08837 -0.00001 0.00001 -0.00002 -0.00001 2.08836 A71 2.09545 0.00001 -0.00001 0.00002 0.00001 2.09545 A72 2.09937 0.00000 0.00000 -0.00000 0.00000 2.09937 A73 2.10772 0.00000 -0.00001 0.00000 -0.00001 2.10771 A74 2.08001 0.00000 -0.00000 0.00001 0.00001 2.08001 A75 2.09546 -0.00000 0.00002 -0.00002 0.00000 2.09546 A76 3.14158 0.00000 -0.00003 -0.00002 -0.00005 3.14154 A77 3.14132 0.00001 -0.00006 0.00032 0.00026 3.14158 D1 0.00645 0.00000 0.00004 -0.00006 -0.00002 0.00643 D2 3.13209 -0.00000 0.00003 -0.00007 -0.00004 3.13205 D3 -0.00747 -0.00000 -0.00005 0.00007 0.00003 -0.00745 D4 3.12299 0.00000 -0.00000 0.00003 0.00003 3.12302 D5 -0.84943 0.00000 0.00026 0.00002 0.00028 -0.84915 D6 1.67903 -0.00000 0.00021 0.00004 0.00025 1.67928 D7 2.90091 0.00001 0.00021 0.00009 0.00030 2.90120 D8 -0.00807 0.00001 -0.00011 0.00030 0.00019 -0.00788 D9 3.13457 -0.00000 0.00002 -0.00008 -0.00006 3.13451 D10 0.00700 -0.00000 0.00006 -0.00007 -0.00001 0.00699 D11 -3.13253 -0.00001 0.00002 -0.00015 -0.00013 -3.13266 D12 -0.00094 0.00001 -0.00007 0.00033 0.00026 -0.00068 D13 3.11776 0.00001 -0.00023 0.00028 0.00005 3.11781 D14 0.00569 -0.00001 0.00011 -0.00039 -0.00028 0.00541 D15 -3.13692 -0.00000 -0.00002 -0.00002 -0.00004 -3.13696 D16 -0.00406 -0.00000 0.00000 -0.00017 -0.00016 -0.00422 D17 3.13557 -0.00000 0.00004 -0.00009 -0.00005 3.13552 D18 -3.11960 -0.00000 0.00020 -0.00012 0.00008 -3.11952 D19 0.02002 0.00000 0.00023 -0.00004 0.00019 0.02022 D20 -0.84107 0.00000 -0.00029 0.00001 -0.00028 -0.84134 D21 -2.99515 0.00000 -0.00029 0.00001 -0.00028 -2.99543 D22 1.21518 -0.00000 -0.00031 -0.00000 -0.00031 1.21487 D23 2.27215 -0.00000 -0.00050 -0.00004 -0.00054 2.27160 D24 0.11807 -0.00000 -0.00051 -0.00004 -0.00055 0.11752 D25 -1.95479 -0.00001 -0.00052 -0.00006 -0.00058 -1.95537 D26 -0.00350 -0.00000 -0.00002 0.00003 0.00001 -0.00349 D27 -3.13013 0.00000 -0.00001 0.00004 0.00003 -3.13010 D28 -0.00252 0.00000 -0.00002 0.00003 0.00001 -0.00251 D29 -3.13474 -0.00000 -0.00002 -0.00002 -0.00005 -3.13479 D30 1.17763 0.00000 -0.00003 0.00000 -0.00002 1.17761 D31 -1.30780 0.00000 0.00004 -0.00003 0.00000 -1.30780 D32 -2.61342 -0.00000 0.00005 -0.00007 -0.00002 -2.61345 D33 -2.99423 -0.00000 -0.00002 0.00001 -0.00001 -2.99424 D34 0.80351 0.00000 0.00004 -0.00002 0.00002 0.80353 D35 -0.50211 -0.00000 0.00005 -0.00006 -0.00001 -0.50211 D36 -0.89704 -0.00000 -0.00002 0.00000 -0.00002 -0.89706 D37 2.90070 0.00000 0.00005 -0.00004 0.00001 2.90072 D38 1.59508 -0.00000 0.00006 -0.00007 -0.00001 1.59507 D39 -0.03282 0.00000 0.00005 0.00005 0.00009 -0.03273 D40 -2.58332 -0.00000 -0.00002 -0.00006 -0.00008 -2.58340 D41 2.44268 0.00000 0.00000 0.00008 0.00008 2.44276 D42 -0.10782 -0.00000 -0.00007 -0.00003 -0.00010 -0.10791 D43 0.08120 -0.00000 0.00007 -0.00007 0.00000 0.08120 D44 2.67803 -0.00000 0.00002 -0.00005 -0.00003 2.67800 D45 -2.39961 -0.00000 -0.00000 -0.00001 -0.00001 -2.39962 D46 0.19722 -0.00000 -0.00005 0.00001 -0.00004 0.19718 D47 -2.87480 -0.00000 -0.00005 -0.00017 -0.00022 -2.87502 D48 0.28316 -0.00000 -0.00003 -0.00018 -0.00021 0.28295 D49 -0.25411 0.00000 0.00001 -0.00006 -0.00005 -0.25416 D50 2.90386 -0.00000 0.00003 -0.00008 -0.00004 2.90382 D51 2.31004 -0.00000 -0.00001 -0.00019 -0.00020 2.30984 D52 -0.81517 -0.00000 0.00001 -0.00020 -0.00019 -0.81537 D53 0.02032 0.00001 0.00003 0.00024 0.00027 0.02059 D54 3.06470 0.00000 0.00009 0.00015 0.00024 3.06494 D55 -2.55060 0.00000 -0.00002 0.00011 0.00010 -2.55051 D56 0.49378 -0.00000 0.00004 0.00002 0.00006 0.49384 D57 1.17487 -0.00000 -0.00000 0.00024 0.00024 1.17511 D58 -2.06393 -0.00000 0.00006 0.00015 0.00020 -2.06373 D59 -0.23636 0.00000 -0.00003 0.00013 0.00010 -0.23626 D60 -2.57357 0.00000 -0.00001 0.00008 0.00007 -2.57350 D61 2.28105 0.00001 -0.00004 -0.00000 -0.00004 2.28101 D62 -0.05616 0.00000 -0.00002 -0.00005 -0.00007 -0.05623 D63 3.12894 -0.00000 -0.00001 -0.00003 -0.00004 3.12890 D64 -0.20715 0.00000 0.00002 0.00003 0.00005 -0.20710 D65 -0.02920 -0.00000 -0.00003 -0.00002 -0.00005 -0.02925 D66 2.91789 0.00000 0.00000 0.00004 0.00004 2.91793 D67 -2.84936 0.00000 -0.00005 0.00011 0.00006 -2.84931 D68 0.46075 0.00000 -0.00014 0.00011 -0.00003 0.46072 D69 0.48317 -0.00000 -0.00009 0.00005 -0.00004 0.48313 D70 -2.48991 -0.00000 -0.00017 0.00005 -0.00012 -2.49003 D71 -0.25006 -0.00000 0.00014 -0.00010 0.00003 -0.25003 D72 2.71186 -0.00000 0.00022 -0.00010 0.00012 2.71198 D73 2.79398 0.00000 -0.00005 -0.00004 -0.00009 2.79390 D74 -0.24747 0.00000 -0.00011 0.00006 -0.00005 -0.24752 D75 -0.05090 0.00000 -0.00020 -0.00013 -0.00033 -0.05123 D76 3.07387 -0.00000 -0.00021 -0.00014 -0.00035 3.07352 D77 1.28573 -0.00000 -0.00018 -0.00019 -0.00037 1.28536 D78 -1.87269 -0.00001 -0.00018 -0.00020 -0.00039 -1.87308 D79 -2.66859 -0.00000 -0.00017 -0.00014 -0.00031 -2.66890 D80 0.45618 -0.00000 -0.00018 -0.00015 -0.00033 0.45585 D81 0.00733 0.00000 0.00005 -0.00007 -0.00002 0.00730 D82 3.13874 0.00000 0.00005 -0.00002 0.00004 3.13877 D83 -3.12194 -0.00000 -0.00000 -0.00003 -0.00003 -3.12197 D84 0.00947 0.00000 0.00000 0.00003 0.00003 0.00950 D85 -2.95198 -0.00000 -0.00003 -0.00003 -0.00005 -2.95203 D86 0.19024 -0.00000 -0.00003 -0.00004 -0.00006 0.19017 D87 0.20022 -0.00000 -0.00003 -0.00009 -0.00012 0.20011 D88 -2.94075 -0.00000 -0.00003 -0.00010 -0.00013 -2.94087 D89 -3.13195 -0.00000 0.00000 -0.00002 -0.00001 -3.13197 D90 0.02190 -0.00000 0.00001 -0.00003 -0.00002 0.02188 D91 0.00902 -0.00000 0.00000 -0.00001 -0.00000 0.00902 D92 -3.12032 -0.00000 0.00001 -0.00002 -0.00001 -3.12032 D93 3.13395 0.00000 -0.00000 0.00002 0.00002 3.13396 D94 -0.00645 0.00000 -0.00001 0.00002 0.00001 -0.00644 D95 -0.00704 0.00000 -0.00000 0.00001 0.00001 -0.00703 D96 3.13575 0.00000 -0.00001 0.00001 0.00000 3.13575 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12471 0.00000 -0.00001 0.00001 0.00001 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13982 -0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D103 3.13394 0.00000 -0.00000 0.00001 0.00000 3.13394 D104 -0.00444 -0.00000 -0.00000 -0.00000 -0.00001 -0.00445 D105 0.00339 0.00000 0.00000 0.00000 0.00001 0.00340 D106 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14141 0.00000 0.00000 0.00001 0.00002 -3.14140 D108 -0.00162 0.00000 0.00000 0.00001 0.00001 -0.00161 D109 0.00091 -0.00000 -0.00000 -0.00001 -0.00001 0.00090 D110 3.14129 -0.00000 0.00001 -0.00001 -0.00000 3.14129 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00150 -0.00000 0.00001 -0.00001 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001828 0.000006 NO RMS Displacement 0.000422 0.000004 NO Predicted change in Energy=-1.981582D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727442 5.240977 7.313677 2 9 0 -1.081381 8.017664 3.887329 3 9 0 3.942546 9.708188 4.065676 4 8 0 3.113688 5.632735 4.849464 5 1 0 3.281840 5.418472 3.910119 6 7 0 5.206355 7.486801 0.927336 7 7 0 4.349164 6.049183 2.433967 8 7 0 4.957291 7.084026 3.061897 9 7 0 2.067207 7.504622 8.473858 10 7 0 -0.540987 9.411128 15.373626 11 6 0 4.522708 6.339680 1.157109 12 6 0 5.457262 7.928410 2.149124 13 6 0 4.960849 7.153815 4.513160 14 6 0 3.562625 6.916403 5.053921 15 6 0 2.450375 8.030621 4.955857 16 6 0 1.092411 7.559856 4.617590 17 6 0 0.153159 8.435912 4.211677 18 6 0 0.395871 9.854483 4.354052 19 6 0 1.685622 10.264701 4.333489 20 6 0 2.693694 9.394671 4.472827 21 6 0 3.119657 7.537795 6.307039 22 6 0 2.338375 6.871614 7.369282 23 6 0 1.067143 5.465304 8.879632 24 6 0 1.346089 6.720133 9.346120 25 6 0 0.942464 7.281798 10.649955 26 6 0 0.409881 6.470393 11.659751 27 6 0 0.024588 7.012903 12.874987 28 6 0 0.174269 8.386535 13.099090 29 6 0 0.711892 9.207031 12.101382 30 6 0 1.091584 8.653243 10.888860 31 6 0 -0.221278 8.953201 14.356978 32 1 0 4.143117 5.700829 0.373076 33 1 0 5.983253 8.833091 2.414309 34 1 0 0.855987 6.508335 4.713704 35 1 0 -0.442838 10.492301 4.628297 36 1 0 3.765754 8.309858 6.712007 37 1 0 0.509122 4.673306 9.357094 38 1 0 0.302343 5.402291 11.507344 39 1 0 -0.385473 6.377441 13.651474 40 1 0 0.828482 10.270364 12.277155 41 1 0 1.508311 9.282441 10.111681 42 1 0 5.360808 8.119812 4.807169 43 1 0 5.603729 6.363633 4.908859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228704 0.000000 3 F 5.950813 5.303728 0.000000 4 O 2.854382 4.920589 4.232097 0.000000 5 H 3.745914 5.078781 4.343085 0.978036 0.000000 6 N 7.611302 6.969863 4.047338 4.816628 4.108373 7 N 5.598053 5.956342 4.026925 2.744897 1.927693 8 N 5.648574 6.165920 2.987223 2.949663 2.510116 9 N 2.566232 5.586866 5.273013 4.211331 5.162855 10 N 9.354074 11.583125 12.167993 11.763965 12.726638 11 C 6.850109 6.455660 4.488117 4.014797 3.157125 12 C 6.914222 6.766327 3.022439 4.249035 3.759435 13 C 4.685805 6.135670 2.786037 2.416358 2.488803 14 C 3.358787 4.913299 2.985805 1.375191 1.905497 15 C 3.723448 3.689881 2.415207 2.490213 2.933977 16 C 3.612389 2.338427 3.611539 2.802343 3.143190 17 C 4.723175 1.343213 3.999933 4.126658 4.357124 18 C 5.640647 2.402917 3.561386 5.045307 5.310752 19 C 5.841325 3.592288 2.339902 4.874496 5.119872 20 C 5.124183 4.060806 1.350443 3.804000 4.058659 21 C 2.868267 4.871755 3.226680 2.398711 3.203601 22 C 1.742214 5.013199 4.640402 2.912973 3.868792 23 C 1.714214 6.004480 7.031656 4.523122 5.440877 24 C 2.542470 6.113477 6.599481 4.952449 5.915366 25 C 3.988971 7.097222 7.631553 6.409315 7.373606 26 C 4.704868 8.064022 8.979589 7.375110 8.331355 27 C 6.080098 9.111021 10.010940 8.709559 9.670613 28 C 6.765935 9.304261 9.876703 9.180410 10.144141 29 C 6.299447 8.491236 8.675302 8.434128 9.383741 30 C 4.982952 7.358477 7.469722 7.048877 7.997737 31 C 8.196719 10.546495 11.127369 10.608502 11.571647 32 H 7.363349 6.709179 5.452930 4.593737 3.651328 33 H 7.417481 7.262490 2.767180 4.940310 4.603770 34 H 3.020843 2.591209 4.492867 2.425350 2.778186 35 H 6.284726 2.660939 4.490320 6.026041 6.335041 36 H 3.732928 5.617731 2.998275 3.325845 4.055226 37 H 2.445835 6.605510 8.070784 5.293675 6.157336 38 H 4.432129 8.174319 9.336501 7.230776 8.160606 39 H 6.776697 9.925379 11.032368 9.501268 10.452885 40 H 7.123129 8.894460 8.800104 9.049881 9.978332 41 H 4.920394 6.859207 6.531534 6.602160 7.518978 42 H 5.269879 6.508329 2.254820 3.352147 3.524776 43 H 4.697778 6.962043 3.828385 2.595774 2.698514 6 7 8 9 10 6 N 0.000000 7 N 2.251989 0.000000 8 N 2.186461 1.354627 0.000000 9 N 8.173405 6.618604 6.149699 0.000000 10 N 15.666214 14.235555 13.683023 7.618677 0.000000 11 C 1.355011 1.320936 2.090725 7.805216 15.400784 12 C 1.323155 2.200117 1.340191 7.188486 14.596742 13 C 3.609610 2.432574 1.452944 4.917658 12.382059 14 C 4.478381 2.869647 2.437488 3.778657 11.382425 15 C 4.911226 3.727120 3.281425 3.577685 10.926297 16 C 5.527011 4.201998 4.193315 3.977949 11.035738 17 C 6.101024 5.144239 5.121452 4.764144 11.225952 18 C 6.363101 5.813395 5.491051 5.028719 11.068211 19 C 5.631533 5.336032 4.736819 4.990621 11.294734 20 C 4.745939 4.253214 3.528976 4.469119 11.370614 21 C 5.770452 4.327626 3.756827 2.409119 9.955535 22 C 7.078306 5.392309 5.045532 1.301661 8.877465 23 C 9.190132 7.256664 7.183283 2.307293 7.767082 24 C 9.293296 7.566141 7.257041 1.377053 6.865373 25 C 10.618480 8.979277 8.587000 2.459695 5.389595 26 C 11.799320 10.040441 9.745695 3.737147 4.831660 27 C 13.031563 11.342205 10.983321 4.876886 3.509210 28 C 13.201629 11.689218 11.194600 5.074816 2.595168 29 C 12.166292 10.800956 10.209938 4.230130 3.509836 30 C 10.840843 9.427522 8.869469 2.846648 4.832474 31 C 14.559011 13.095054 12.565438 6.476623 1.159950 32 H 2.151133 2.100257 3.131433 8.554867 16.146940 33 H 2.151082 3.228123 2.128661 7.336101 14.520459 34 H 5.849759 4.196464 4.458764 4.074113 11.136053 35 H 7.392126 6.893451 6.575054 5.478584 10.800031 36 H 6.017904 4.873669 4.030598 2.576351 9.735731 37 H 10.051894 8.035463 8.076341 3.350237 7.729705 38 H 11.846141 9.955973 9.788888 4.091036 5.632949 39 H 13.942844 12.180189 11.882067 5.838997 3.491883 40 H 12.479278 11.273949 10.588710 4.863007 3.493117 41 H 10.062407 8.801801 8.150333 2.481022 5.648385 42 H 3.934166 3.308024 2.069216 4.966978 12.171635 43 H 4.155951 2.792472 2.085214 5.149569 12.512239 11 12 13 14 15 11 C 0.000000 12 C 2.093215 0.000000 13 C 3.481072 2.536748 0.000000 14 C 4.054567 3.612707 1.517833 0.000000 15 C 4.645894 4.114555 2.695783 1.577402 0.000000 16 C 5.023017 5.028030 3.891091 2.589667 1.476520 17 C 5.728659 5.713597 4.984832 3.826583 2.448523 18 C 6.293255 5.847148 5.306406 4.376124 2.812406 19 C 5.791738 4.945197 4.520730 3.905542 2.441987 20 C 4.865414 3.897028 3.187955 2.689707 1.467363 21 C 5.470449 4.785941 2.599121 1.467193 1.586352 22 C 6.606463 6.172059 3.887729 2.619483 2.679639 23 C 8.505459 8.404747 6.089178 4.792618 4.887760 24 C 8.791789 8.376063 6.050791 4.834721 4.712880 25 C 10.189203 9.647053 7.336488 6.189860 5.937785 26 C 11.279978 10.865260 8.500125 7.333192 7.179145 27 C 12.569605 12.058036 9.711163 8.584643 8.344628 28 C 12.872818 12.166415 9.907025 8.852513 8.462836 29 C 11.938221 11.099587 8.935907 7.939796 7.447469 30 C 10.575073 9.796301 7.607170 6.570325 6.118374 31 C 14.267881 13.502877 11.269116 10.247601 9.816820 32 H 1.080245 3.137427 4.463200 4.870822 5.412503 33 H 3.151324 1.079554 2.875840 4.062103 4.425454 34 H 5.111033 5.455769 4.160139 2.758289 2.217672 35 H 7.345070 6.894274 6.352840 5.386272 3.812853 36 H 5.942346 4.881250 2.756740 2.175368 2.211845 37 H 9.280379 9.329235 7.030967 5.733469 5.866083 38 H 11.216842 10.978649 8.584178 7.387059 7.378627 39 H 13.423890 12.994118 10.615776 9.476069 9.294558 40 H 12.359328 11.379251 9.331074 8.420196 7.826135 41 H 9.895999 8.990546 6.913357 5.949729 5.388605 42 H 4.146592 2.666672 1.086075 2.177738 2.915593 43 H 3.904460 3.175865 1.092822 2.119600 3.567170 16 17 18 19 20 16 C 0.000000 17 C 1.347009 0.000000 18 C 2.412453 1.446211 0.000000 19 C 2.783666 2.389090 1.353572 0.000000 20 C 2.439592 2.727955 2.346385 1.338871 0.000000 21 C 2.639025 3.741293 4.074336 3.658876 2.644574 22 C 3.098050 4.146404 4.665023 4.599474 3.857658 23 C 4.748978 5.608001 6.340061 6.639589 6.124176 24 C 4.809208 5.543418 5.970579 6.148635 5.719981 25 C 6.040632 6.588354 6.823186 7.024795 6.759287 26 C 7.158547 7.707332 8.051428 8.348556 8.088206 27 C 8.344100 8.780343 8.989926 9.289263 9.131990 28 C 8.571011 8.887575 8.870156 9.091065 9.043023 29 C 7.672360 7.946964 7.780757 7.899809 7.884009 30 C 6.365872 6.746306 6.680622 6.776619 6.654469 31 C 9.925868 10.165378 10.062391 10.287207 10.314475 32 H 5.547855 6.175379 6.866066 6.523272 5.705547 33 H 5.513249 6.113778 6.002056 4.919592 3.920978 34 H 1.082050 2.112238 3.396729 3.865636 3.430179 35 H 3.310035 2.181174 1.088786 2.160799 3.326679 36 H 3.477909 4.395269 4.393396 3.715604 2.709255 37 H 5.579901 6.384295 7.203323 7.608184 7.135805 38 H 7.262782 7.902649 8.426170 8.776142 8.434577 39 H 9.230022 9.676631 9.957027 10.306554 10.140636 40 H 8.129295 8.298988 7.945796 7.989778 8.071765 41 H 5.772808 6.112536 5.891948 5.863768 5.763194 42 H 4.309142 5.251109 5.278730 4.281578 2.974987 43 H 4.676300 5.872744 6.294095 5.558862 4.224408 21 22 23 24 25 21 C 0.000000 22 C 1.477348 0.000000 23 C 3.889250 2.423819 0.000000 24 C 3.612496 2.217085 1.367486 0.000000 25 C 4.864836 3.588822 2.539536 1.475930 0.000000 26 C 6.093747 4.721037 3.028409 2.508335 1.400610 27 C 7.279622 5.973807 4.409631 3.779548 2.421893 28 C 7.451686 6.309441 5.209092 4.270228 2.794428 29 C 6.492926 5.521992 4.950393 3.765413 2.422049 30 C 5.133263 4.137164 3.768362 2.486310 1.400062 31 C 8.829877 7.727401 6.620179 5.705430 4.229645 32 H 6.295541 7.319476 9.048679 9.453987 10.879242 33 H 5.003131 6.456336 8.792641 8.603365 9.779669 34 H 2.953423 3.062930 4.299704 4.663082 5.987053 35 H 4.923277 5.325178 6.754597 6.299791 6.963243 36 H 1.085136 2.130250 4.480244 3.914148 4.953313 37 H 4.931838 3.482833 1.080101 2.211365 2.943383 38 H 6.288148 4.840237 2.737473 2.738065 2.162733 39 H 8.220285 6.865093 5.070756 4.653151 3.404466 40 H 6.954042 6.157800 5.889713 4.632820 3.404746 41 H 4.485033 3.744576 4.035234 2.679147 2.147673 42 H 2.758824 4.154217 6.485902 6.219256 7.373071 43 H 3.082885 4.119983 6.095462 6.159860 7.451887 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408072 1.399818 0.000000 29 C 2.788446 2.425912 1.399169 0.000000 30 C 2.413260 2.788171 2.407845 1.386022 0.000000 31 C 3.719910 2.453875 1.435217 2.454170 3.720406 32 H 11.912948 13.228062 13.598390 12.712982 11.340649 33 H 11.050928 12.175572 12.169973 11.034784 9.786663 34 H 6.960460 8.219023 8.620155 7.866479 6.541306 35 H 8.145195 8.962845 8.750394 7.670222 6.703077 36 H 6.255052 7.325349 7.327992 6.259101 4.971438 37 H 2.922601 4.252535 5.282303 5.303479 4.304122 38 H 1.084266 2.131118 3.384637 3.872551 3.402074 39 H 2.146669 1.083925 2.157521 3.407869 3.872080 40 H 3.872491 3.408035 2.156939 1.084051 2.147479 41 H 3.392740 3.871447 3.392187 2.144500 1.083310 42 H 8.613369 9.736025 9.784032 8.717798 7.449683 43 H 8.518333 9.747183 10.032500 9.151359 7.833402 31 32 33 34 35 31 C 0.000000 32 H 15.005845 0.000000 33 H 13.458750 4.166989 0.000000 34 H 10.006527 5.504394 6.081165 0.000000 35 H 9.852164 7.880108 6.996382 4.191208 0.000000 36 H 8.646149 6.865238 4.864286 3.963010 5.178528 37 H 6.621920 9.745477 9.770987 5.004869 7.558336 38 H 4.582963 11.781876 11.257282 6.905316 8.589806 39 H 2.675675 14.045704 13.147804 9.024527 9.917312 40 H 2.676299 13.174770 11.221102 8.447449 7.756967 41 H 4.595914 10.705633 8.914962 6.104043 5.944598 42 H 11.092928 5.195714 2.573322 4.785291 6.272400 43 H 11.397523 4.811032 3.530586 4.753954 7.327045 36 37 38 39 40 36 H 0.000000 37 H 5.552175 0.000000 38 H 6.591237 2.279857 0.000000 39 H 8.314031 4.705961 2.453834 0.000000 40 H 6.591056 6.321060 4.956567 4.303172 0.000000 41 H 4.195205 4.776182 4.296254 4.955359 2.475366 42 H 2.491731 7.491267 8.824133 10.690057 8.998196 43 H 3.227582 6.971301 8.518737 10.597361 9.610271 41 42 43 41 H 0.000000 42 H 6.658174 0.000000 43 H 7.236107 1.775815 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): 0.3258743 0.0643714 0.0619611 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 2863.8793672306 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 = 2863.8452191175 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000506 0.000237 -0.000160 Rot= 1.000000 -0.000005 -0.000004 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2525 1760. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458816 A.U. after 6 cycles NFock= 6 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 -0.000000224 -0.000010981 0.000006067 2 9 0.000001181 -0.000003535 0.000001124 3 9 0.000000247 -0.000001337 0.000001627 4 8 0.000000857 -0.000015425 -0.000019567 5 1 -0.000001229 0.000004007 0.000016225 6 7 0.000013144 0.000017387 -0.000022431 7 7 0.000009673 -0.000010457 0.000009180 8 7 -0.000011630 0.000005336 -0.000019178 9 7 0.000002620 0.000004303 0.000005972 10 7 -0.000009008 0.000004890 0.000005174 11 6 -0.000008930 0.000005871 0.000026255 12 6 0.000000627 -0.000007653 0.000003760 13 6 0.000001453 0.000002839 -0.000003483 14 6 -0.000006273 0.000022315 0.000005122 15 6 0.000006530 -0.000010108 -0.000022388 16 6 0.000001733 0.000011706 0.000002980 17 6 -0.000006362 -0.000005224 -0.000003198 18 6 -0.000007663 -0.000003311 0.000003209 19 6 0.000007650 0.000014541 -0.000008184 20 6 -0.000006470 -0.000010636 0.000010165 21 6 0.000005889 -0.000006138 0.000018773 22 6 0.000000318 0.000005941 -0.000006991 23 6 0.000000108 0.000000303 -0.000007148 24 6 0.000002502 -0.000002719 0.000002313 25 6 0.000000676 0.000002760 -0.000001403 26 6 0.000002034 -0.000007984 -0.000004461 27 6 -0.000004606 -0.000000040 0.000011677 28 6 -0.000004601 -0.000002684 -0.000006175 29 6 -0.000001308 0.000010636 0.000003599 30 6 0.000001070 -0.000006282 -0.000001298 31 6 0.000013293 -0.000012900 -0.000004006 32 1 0.000001755 0.000003188 0.000002689 33 1 -0.000002140 -0.000000105 0.000002410 34 1 0.000002204 -0.000000355 -0.000002004 35 1 -0.000000021 -0.000003230 0.000002151 36 1 -0.000003725 0.000001054 -0.000003644 37 1 0.000002902 0.000000446 -0.000002887 38 1 0.000000369 0.000002608 0.000001933 39 1 0.000001718 -0.000001455 -0.000003370 40 1 -0.000001470 -0.000004022 -0.000001637 41 1 -0.000002096 0.000000258 0.000001618 42 1 -0.000000202 0.000000983 0.000000675 43 1 -0.000002595 0.000005210 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026255 RMS 0.000007727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019437 RMS 0.000004219 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= -1.58D-08 DEPred=-1.98D-08 R= 7.97D-01 Trust test= 7.97D-01 RLast= 1.77D-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 0.00249 0.00936 0.01068 0.01101 Eigenvalues --- 0.01217 0.01447 0.01515 0.01667 0.01788 Eigenvalues --- 0.01816 0.01846 0.01908 0.02037 0.02057 Eigenvalues --- 0.02099 0.02127 0.02157 0.02160 0.02186 Eigenvalues --- 0.02187 0.02206 0.02213 0.02216 0.02254 Eigenvalues --- 0.02274 0.02370 0.02421 0.02468 0.02508 Eigenvalues --- 0.02540 0.02631 0.03002 0.03254 0.03950 Eigenvalues --- 0.04690 0.05288 0.05497 0.05975 0.06856 Eigenvalues --- 0.07715 0.08509 0.09190 0.09801 0.12092 Eigenvalues --- 0.12965 0.15441 0.15869 0.15965 0.15967 Eigenvalues --- 0.16000 0.16001 0.16006 0.16015 0.16077 Eigenvalues --- 0.16595 0.17167 0.18019 0.20285 0.20975 Eigenvalues --- 0.22004 0.22526 0.22744 0.22961 0.23415 Eigenvalues --- 0.23820 0.23984 0.24190 0.24643 0.24902 Eigenvalues --- 0.24987 0.25002 0.25353 0.25846 0.26590 Eigenvalues --- 0.28569 0.30094 0.30757 0.31079 0.32693 Eigenvalues --- 0.33193 0.33638 0.34393 0.34931 0.35036 Eigenvalues --- 0.35084 0.35109 0.35238 0.35353 0.35397 Eigenvalues --- 0.35425 0.35432 0.35582 0.35717 0.35750 Eigenvalues --- 0.35933 0.35982 0.36653 0.39694 0.40278 Eigenvalues --- 0.41947 0.42557 0.45034 0.45854 0.46401 Eigenvalues --- 0.46645 0.47697 0.47956 0.48839 0.49702 Eigenvalues --- 0.50196 0.50949 0.51214 0.52274 0.54118 Eigenvalues --- 0.55452 0.55719 0.57420 0.57849 0.60240 Eigenvalues --- 0.63980 0.67776 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.07986967D-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: 1.21630 -0.16621 -0.05010 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018297 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 3.29231 0.00001 -0.00000 0.00002 0.00002 3.29232 R2 3.23940 -0.00001 0.00000 -0.00001 -0.00001 3.23938 R3 2.53830 -0.00000 -0.00001 -0.00000 -0.00001 2.53830 R4 2.55197 0.00000 0.00001 -0.00000 0.00001 2.55198 R5 1.84822 -0.00002 0.00000 -0.00002 -0.00002 1.84820 R6 2.59873 0.00001 -0.00001 0.00002 0.00001 2.59875 R7 2.56060 0.00001 -0.00000 0.00002 0.00002 2.56062 R8 2.50040 0.00000 -0.00001 0.00001 -0.00000 2.50040 R9 2.55987 -0.00001 0.00001 -0.00001 -0.00001 2.55987 R10 2.49621 -0.00001 -0.00000 -0.00001 -0.00001 2.49620 R11 2.53259 -0.00000 0.00001 -0.00001 -0.00000 2.53259 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00001 2.74566 R13 2.45978 0.00001 0.00000 0.00001 0.00001 2.45979 R14 2.60225 0.00000 0.00000 0.00001 0.00001 2.60226 R15 2.19199 0.00001 0.00000 0.00000 0.00001 2.19199 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 2.86829 -0.00000 0.00001 -0.00000 0.00001 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06514 -0.00000 -0.00000 -0.00001 -0.00001 2.06512 R21 2.98086 -0.00001 -0.00000 -0.00007 -0.00007 2.98079 R22 2.77259 0.00000 -0.00001 0.00000 -0.00001 2.77259 R23 2.79022 -0.00001 -0.00000 -0.00000 -0.00000 2.79021 R24 2.77291 -0.00001 -0.00001 -0.00000 -0.00002 2.77290 R25 2.99777 0.00001 0.00002 0.00005 0.00007 2.99784 R26 2.54548 -0.00000 0.00000 -0.00001 -0.00000 2.54548 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00001 0.00001 2.73296 R29 2.55788 0.00001 0.00000 0.00000 0.00001 2.55789 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53010 0.00001 0.00000 0.00000 0.00000 2.53010 R32 2.79178 -0.00000 0.00000 -0.00001 -0.00001 2.79178 R33 2.05061 -0.00000 -0.00000 -0.00001 -0.00001 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04110 -0.00000 -0.00000 -0.00000 -0.00001 2.04109 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64677 0.00000 0.00000 0.00000 0.00001 2.64678 R38 2.64573 -0.00000 0.00001 -0.00000 0.00001 2.64574 R39 2.61819 0.00000 -0.00001 0.00001 0.00000 2.61819 R40 2.04897 -0.00000 -0.00000 -0.00001 -0.00001 2.04896 R41 2.64527 -0.00000 0.00001 -0.00000 0.00000 2.64528 R42 2.04832 -0.00000 -0.00000 -0.00001 -0.00001 2.04832 R43 2.64405 0.00000 0.00000 0.00000 0.00001 2.64405 R44 2.71217 -0.00000 -0.00001 -0.00000 -0.00001 2.71216 R45 2.61920 0.00000 -0.00001 0.00000 -0.00000 2.61920 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 1.55423 -0.00000 0.00001 -0.00000 0.00001 1.55424 A2 1.86624 0.00000 0.00000 -0.00000 0.00000 1.86624 A3 1.79429 -0.00002 0.00001 -0.00003 -0.00002 1.79427 A4 1.79373 -0.00001 0.00000 -0.00003 -0.00003 1.79371 A5 1.91036 0.00001 -0.00000 0.00003 0.00002 1.91039 A6 2.09532 -0.00001 -0.00001 -0.00002 -0.00003 2.09529 A7 2.27721 0.00000 0.00001 -0.00000 0.00001 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00025 0.00002 -0.00001 0.00003 0.00003 2.00028 A10 2.15901 -0.00001 0.00001 -0.00002 -0.00001 2.15900 A11 2.12392 -0.00001 -0.00000 -0.00002 -0.00002 2.12390 A12 1.92610 0.00000 -0.00001 0.00000 -0.00000 1.92610 A13 2.21293 0.00000 0.00001 0.00001 0.00002 2.21295 A14 2.14415 -0.00001 -0.00000 -0.00002 -0.00002 2.14413 A15 1.92420 -0.00000 -0.00000 -0.00001 -0.00002 1.92418 A16 1.89022 0.00000 0.00001 0.00001 0.00002 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00001 1.90539 A18 1.96267 0.00000 0.00000 0.00000 0.00000 1.96267 A19 1.87530 0.00000 -0.00001 0.00000 -0.00001 1.87529 A20 1.90547 -0.00000 0.00000 -0.00000 0.00000 1.90547 A21 1.97552 0.00000 0.00001 -0.00000 0.00001 1.97553 A22 2.00416 0.00000 -0.00001 0.00001 0.00001 2.00416 A23 2.00839 0.00000 0.00000 -0.00001 -0.00001 2.00838 A24 2.11404 -0.00001 -0.00001 -0.00001 -0.00002 2.11402 A25 2.11317 -0.00000 -0.00001 -0.00001 -0.00002 2.11315 A26 2.02364 0.00000 0.00001 0.00004 0.00005 2.02369 A27 2.16539 -0.00000 0.00001 0.00001 0.00002 2.16541 A28 1.95355 -0.00000 0.00000 -0.00001 -0.00001 1.95354 A29 2.07614 0.00000 -0.00001 -0.00001 -0.00002 2.07612 A30 2.09349 -0.00000 -0.00001 -0.00002 -0.00004 2.09345 A31 2.09783 0.00000 -0.00001 0.00002 0.00001 2.09785 A32 2.08339 -0.00000 -0.00000 -0.00002 -0.00002 2.08338 A33 2.10184 -0.00000 0.00001 -0.00000 0.00001 2.10185 A34 2.10729 -0.00000 0.00001 0.00000 0.00001 2.10730 A35 2.07539 0.00000 -0.00001 0.00002 0.00001 2.07539 A36 2.08432 -0.00000 0.00000 -0.00002 -0.00002 2.08431 A37 2.04394 0.00000 0.00001 -0.00001 -0.00000 2.04394 A38 2.06023 -0.00000 -0.00001 0.00000 -0.00001 2.06022 A39 2.16553 -0.00000 0.00001 0.00000 0.00001 2.16554 A40 2.11637 -0.00001 -0.00001 0.00000 -0.00001 2.11636 A41 2.05828 -0.00001 -0.00000 -0.00001 -0.00001 2.05827 A42 2.11069 0.00000 -0.00000 0.00000 -0.00000 2.11069 A43 2.11003 0.00001 0.00001 0.00000 0.00001 2.11004 A44 2.19296 0.00001 -0.00001 0.00000 -0.00000 2.19296 A45 2.02674 -0.00000 0.00001 0.00000 0.00001 2.02676 A46 2.12869 0.00001 0.00000 0.00001 0.00001 2.12870 A47 1.92627 -0.00000 0.00001 -0.00001 -0.00000 1.92627 A48 1.94698 -0.00000 -0.00001 0.00001 0.00001 1.94698 A49 1.99237 0.00000 -0.00000 -0.00000 -0.00001 1.99236 A50 2.19512 -0.00000 0.00000 -0.00000 -0.00000 2.19512 A51 2.09559 -0.00000 0.00000 0.00000 0.00001 2.09559 A52 1.93171 0.00000 -0.00001 0.00001 -0.00000 1.93171 A53 2.10234 -0.00000 0.00001 -0.00001 0.00000 2.10234 A54 2.24906 -0.00000 -0.00000 0.00000 -0.00000 2.24906 A55 1.99709 -0.00000 0.00000 -0.00000 0.00000 1.99709 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07829 A57 2.20777 0.00000 -0.00001 -0.00000 -0.00001 2.20777 A58 2.11815 0.00000 -0.00000 -0.00000 -0.00001 2.11814 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07711 -0.00000 0.00000 -0.00000 0.00000 2.07711 A61 2.10747 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A62 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A63 2.07309 -0.00000 0.00000 -0.00001 -0.00001 2.07308 A64 2.08855 -0.00000 -0.00000 -0.00001 -0.00001 2.08854 A65 2.09900 -0.00000 0.00000 -0.00001 -0.00001 2.09900 A66 2.09562 0.00000 0.00000 0.00001 0.00001 2.09563 A67 2.09714 0.00000 0.00000 0.00001 0.00002 2.09715 A68 2.09242 -0.00000 -0.00000 -0.00001 -0.00001 2.09241 A69 2.09362 -0.00000 -0.00000 -0.00001 -0.00001 2.09362 A70 2.08836 -0.00000 -0.00000 -0.00001 -0.00001 2.08835 A71 2.09545 0.00000 0.00000 0.00001 0.00001 2.09546 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10771 0.00000 -0.00000 0.00001 0.00000 2.10771 A74 2.08001 0.00000 0.00000 0.00001 0.00001 2.08002 A75 2.09546 -0.00000 0.00000 -0.00001 -0.00001 2.09545 A76 3.14154 0.00001 -0.00001 0.00003 0.00002 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0.00000 0.00006 0.00009 0.00015 3.06509 D55 -2.55051 -0.00000 0.00002 0.00004 0.00006 -2.55045 D56 0.49384 -0.00000 0.00002 0.00001 0.00003 0.49387 D57 1.17511 -0.00000 0.00005 0.00011 0.00017 1.17528 D58 -2.06373 -0.00000 0.00005 0.00009 0.00014 -2.06359 D59 -0.23626 0.00000 0.00002 0.00007 0.00010 -0.23616 D60 -2.57350 0.00000 0.00002 0.00006 0.00008 -2.57342 D61 2.28101 0.00000 -0.00001 -0.00001 -0.00002 2.28099 D62 -0.05623 -0.00000 -0.00002 -0.00002 -0.00004 -0.05627 D63 3.12890 0.00000 -0.00001 0.00001 -0.00000 3.12890 D64 -0.20710 0.00000 0.00001 0.00001 0.00002 -0.20708 D65 -0.02925 0.00000 -0.00001 0.00002 0.00001 -0.02924 D66 2.91793 0.00000 0.00001 0.00003 0.00003 2.91797 D67 -2.84931 -0.00000 0.00001 0.00005 0.00006 -2.84925 D68 0.46072 0.00000 -0.00002 0.00006 0.00004 0.46076 D69 0.48313 0.00000 -0.00001 0.00005 0.00003 0.48316 D70 -2.49003 0.00000 -0.00004 0.00006 0.00002 -2.49001 D71 -0.25003 -0.00000 0.00002 -0.00008 -0.00006 -0.25008 D72 2.71198 -0.00000 0.00004 -0.00009 -0.00005 2.71193 D73 2.79390 0.00000 -0.00002 0.00001 -0.00001 2.79389 D74 -0.24752 0.00000 -0.00002 0.00005 0.00003 -0.24750 D75 -0.05123 0.00000 -0.00009 -0.00002 -0.00011 -0.05134 D76 3.07352 -0.00000 -0.00010 -0.00007 -0.00016 3.07336 D77 1.28536 -0.00000 -0.00010 -0.00006 -0.00016 1.28520 D78 -1.87308 -0.00000 -0.00010 -0.00011 -0.00021 -1.87329 D79 -2.66890 -0.00000 -0.00008 -0.00006 -0.00014 -2.66904 D80 0.45585 -0.00000 -0.00009 -0.00010 -0.00019 0.45566 D81 0.00730 0.00000 0.00000 0.00006 0.00006 0.00736 D82 3.13877 0.00000 0.00001 0.00004 0.00006 3.13883 D83 -3.12197 0.00000 -0.00001 0.00001 0.00000 -3.12197 D84 0.00950 -0.00000 0.00001 -0.00001 -0.00000 0.00949 D85 -2.95203 -0.00000 -0.00002 -0.00006 -0.00007 -2.95211 D86 0.19017 -0.00000 -0.00002 -0.00006 -0.00008 0.19009 D87 0.20011 -0.00000 -0.00003 -0.00004 -0.00007 0.20004 D88 -2.94087 -0.00000 -0.00003 -0.00005 -0.00008 -2.94095 D89 -3.13197 -0.00000 -0.00000 -0.00001 -0.00002 -3.13198 D90 0.02188 -0.00000 -0.00000 -0.00002 -0.00002 0.02186 D91 0.00902 -0.00000 -0.00000 -0.00001 -0.00001 0.00901 D92 -3.12032 -0.00000 -0.00000 -0.00001 -0.00002 -3.12034 D93 3.13396 0.00000 0.00000 0.00001 0.00002 3.13398 D94 -0.00644 0.00000 0.00000 0.00002 0.00002 -0.00642 D95 -0.00703 0.00000 0.00000 0.00001 0.00001 -0.00702 D96 3.13575 0.00000 -0.00000 0.00001 0.00001 3.13576 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14020 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00001 0.00001 -0.01065 D101 -0.00144 0.00000 -0.00000 0.00002 0.00001 -0.00143 D102 -3.13983 0.00000 -0.00000 0.00003 0.00002 -3.13981 D103 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D104 -0.00445 0.00000 -0.00000 0.00002 0.00002 -0.00443 D105 0.00340 -0.00000 0.00000 -0.00002 -0.00001 0.00338 D106 -3.14000 -0.00000 0.00000 -0.00001 -0.00001 -3.14000 D107 -3.14140 -0.00000 0.00000 -0.00003 -0.00002 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00002 -0.00001 -0.00162 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00001 -3.13889 D112 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00150 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000854 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-8.835393D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727252 5.241106 7.313585 2 9 0 -1.081447 8.017575 3.887239 3 9 0 3.942437 9.708175 4.065441 4 8 0 3.113750 5.632759 4.849521 5 1 0 3.282040 5.418419 3.910230 6 7 0 5.206392 7.486720 0.927387 7 7 0 4.349406 6.049056 2.434124 8 7 0 4.957348 7.084056 3.061969 9 7 0 2.067165 7.504693 8.473845 10 7 0 -0.540919 9.411019 15.373704 11 6 0 4.522890 6.339519 1.157256 12 6 0 5.457245 7.928431 2.149148 13 6 0 4.960845 7.153944 4.513223 14 6 0 3.562602 6.916474 5.053921 15 6 0 2.450332 8.030606 4.955701 16 6 0 1.092378 7.559814 4.617439 17 6 0 0.153081 8.435846 4.211583 18 6 0 0.395771 9.854425 4.353995 19 6 0 1.685515 10.264671 4.333360 20 6 0 2.693605 9.394654 4.472667 21 6 0 3.119558 7.537896 6.306995 22 6 0 2.338256 6.871725 7.369223 23 6 0 1.066935 5.465429 8.879525 24 6 0 1.346001 6.720207 9.346080 25 6 0 0.942450 7.281825 10.649960 26 6 0 0.409742 6.470407 11.659683 27 6 0 0.024537 7.012866 12.874970 28 6 0 0.174441 8.386457 13.099190 29 6 0 0.712178 9.206972 12.101554 30 6 0 1.091778 8.653230 10.888986 31 6 0 -0.220987 8.953064 14.357136 32 1 0 4.143385 5.700560 0.373274 33 1 0 5.983116 8.833189 2.414302 34 1 0 0.856009 6.508277 4.713506 35 1 0 -0.442942 10.492207 4.628307 36 1 0 3.765583 8.310017 6.711953 37 1 0 0.508860 4.673453 9.356955 38 1 0 0.302028 5.402340 11.507184 39 1 0 -0.385618 6.377393 13.651394 40 1 0 0.828934 10.270270 12.277417 41 1 0 1.508590 9.282441 10.111865 42 1 0 5.360730 8.119981 4.807198 43 1 0 5.603744 6.363828 4.909004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228520 0.000000 3 F 5.950815 5.303706 0.000000 4 O 2.854362 4.920672 4.232082 0.000000 5 H 3.745882 5.078992 4.343066 0.978024 0.000000 6 N 7.611224 6.969895 4.047200 4.816581 4.108327 7 N 5.598001 5.956574 4.026906 2.744866 1.927657 8 N 5.648560 6.166001 2.987139 2.949654 2.510090 9 N 2.566237 5.586928 5.273140 4.211318 5.162852 10 N 9.354052 11.583296 12.168221 11.763940 12.726630 11 C 6.849999 6.455793 4.488018 4.014723 3.157055 12 C 6.914187 6.766343 3.022302 4.249011 3.759400 13 C 4.685841 6.135716 2.785994 2.416373 2.488781 14 C 3.358787 4.913325 2.985793 1.375199 1.905496 15 C 3.723409 3.689884 2.415198 2.490195 2.933986 16 C 3.612295 2.338430 3.611509 2.802382 3.143300 17 C 4.723007 1.343209 3.999925 4.126720 4.357300 18 C 5.640455 2.402926 3.561389 5.045336 5.310897 19 C 5.841206 3.592289 2.339907 4.874513 5.119970 20 C 5.124120 4.060799 1.350449 3.803996 4.058698 21 C 2.868272 4.871730 3.226733 2.398710 3.203602 22 C 1.742222 5.013139 4.640455 2.912958 3.868780 23 C 1.714208 6.004325 7.031701 4.523095 5.440845 24 C 2.542465 6.113478 6.599589 4.952426 5.915349 25 C 3.988965 7.097315 7.631709 6.409294 7.373596 26 C 4.704846 8.064010 8.979732 7.375067 8.331314 27 C 6.080080 9.111090 10.011116 8.709521 9.670581 28 C 6.765920 9.304481 9.876910 9.180382 10.144131 29 C 6.299454 8.491569 8.675535 8.434129 9.383769 30 C 4.982962 7.358765 7.469935 7.048883 7.997767 31 C 8.196699 10.546766 11.127591 10.608470 11.571635 32 H 7.363200 6.709350 5.452839 4.593640 3.651244 33 H 7.417440 7.262425 2.766989 4.940273 4.603723 34 H 3.020794 2.591223 4.492814 2.425371 2.778249 35 H 6.284467 2.660953 4.490331 6.026045 6.335176 36 H 3.732957 5.617672 2.998358 3.325845 4.055219 37 H 2.445827 6.605303 8.070812 5.293645 6.157297 38 H 4.432103 8.174169 9.336613 7.230723 8.160542 39 H 6.776665 9.925377 11.032528 9.501212 10.452828 40 H 7.123138 8.894902 8.800364 9.049891 9.978377 41 H 4.920424 6.859602 6.531777 6.602195 7.519047 42 H 5.269920 6.508337 2.254799 3.352161 3.524761 43 H 4.697841 6.962088 3.828342 2.595780 2.698454 6 7 8 9 10 6 N 0.000000 7 N 2.252013 0.000000 8 N 2.186458 1.354624 0.000000 9 N 8.173377 6.618590 6.149675 0.000000 10 N 15.666225 14.235547 13.683002 7.618677 0.000000 11 C 1.355022 1.320931 2.090698 7.805170 15.400768 12 C 1.323154 2.200130 1.340190 7.188462 14.596744 13 C 3.609606 2.432547 1.452941 4.917615 12.381997 14 C 4.478338 2.869636 2.437473 3.778652 11.382423 15 C 4.911109 3.727114 3.281358 3.577812 10.926477 16 C 5.526929 4.202081 4.193307 3.978079 11.035934 17 C 6.101043 5.144440 5.121516 4.764204 11.226111 18 C 6.363155 5.813602 5.491107 5.028714 11.068333 19 C 5.631539 5.336181 4.736838 4.990666 11.294907 20 C 4.745874 4.253276 3.528947 4.469206 11.370797 21 C 5.770414 4.327620 3.756812 2.409123 9.955546 22 C 7.078254 5.392282 5.045510 1.301664 8.877465 23 C 9.190061 7.256613 7.183260 2.307300 7.767061 24 C 9.293253 7.566109 7.257015 1.377058 6.865362 25 C 10.618456 8.979255 8.586974 2.459701 5.389584 26 C 11.799276 10.040389 9.745664 3.737160 4.831657 27 C 13.031535 11.342164 10.983291 4.876897 3.509209 28 C 13.201623 11.689200 11.194564 5.074813 2.595166 29 C 12.166316 10.800975 10.209915 4.230132 3.509822 30 C 10.840860 9.427542 8.869450 2.846651 4.832457 31 C 14.559010 13.095035 12.565395 6.476614 1.159953 32 H 2.151138 2.100238 3.131402 8.554814 16.146923 33 H 2.151091 3.228126 2.128647 7.336050 14.520435 34 H 5.849605 4.196461 4.458708 4.074297 11.136298 35 H 7.392207 6.893666 6.575107 5.478507 10.800099 36 H 6.017886 4.873665 4.030592 2.576322 9.735713 37 H 10.051811 8.035400 8.076317 3.350242 7.729672 38 H 11.846077 9.955899 9.788863 4.091057 5.632942 39 H 13.942795 12.180123 11.882028 5.839004 3.491899 40 H 12.479322 11.273987 10.588685 4.863002 3.493108 41 H 10.062454 8.801859 8.150329 2.481028 5.648360 42 H 3.934181 3.308018 2.069223 4.966935 12.171577 43 H 4.155966 2.792396 2.085209 5.149472 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093206 0.000000 13 C 3.481035 2.536749 0.000000 14 C 4.054507 3.612677 1.517837 0.000000 15 C 4.645800 4.114451 2.695738 1.577366 0.000000 16 C 5.022987 5.027963 3.891096 2.589674 1.476518 17 C 5.728762 5.713603 4.984862 3.826599 2.448528 18 C 6.293394 5.847164 5.306397 4.376102 2.812398 19 C 5.791817 4.945174 4.520703 3.905520 2.441986 20 C 4.865396 3.896955 3.187915 2.689681 1.467354 21 C 5.470398 4.785916 2.599110 1.467190 1.586387 22 C 6.606391 6.172026 3.887719 2.619475 2.679675 23 C 8.505357 8.404712 6.089188 4.792612 4.887772 24 C 8.791722 8.376035 6.050762 4.834714 4.712973 25 C 10.189156 9.647035 7.336442 6.189857 5.937926 26 C 11.279897 10.865238 8.500097 7.333184 7.179248 27 C 12.569542 12.058019 9.711120 8.584637 8.344764 28 C 12.872790 12.166397 9.906946 8.852504 8.463020 29 C 11.938236 11.099582 8.935819 7.939800 7.447700 30 C 10.575081 9.796295 7.607095 6.570332 6.118594 31 C 14.267859 13.502857 11.269021 10.247587 9.817018 32 H 1.080242 3.137415 4.463154 4.870751 5.412411 33 H 3.151319 1.079552 2.875825 4.062053 4.425315 34 H 5.110911 5.455653 4.160130 2.758288 2.217659 35 H 7.345236 6.894301 6.352807 5.386223 3.812833 36 H 5.942308 4.881241 2.756731 2.175369 2.211872 37 H 9.280262 9.329195 7.030984 5.733462 5.866074 38 H 11.216728 10.978627 8.584182 7.387053 7.378680 39 H 13.423798 12.994092 10.615737 9.476053 9.294665 40 H 12.359372 11.379249 9.330964 8.420201 7.826401 41 H 9.896050 8.990555 6.913274 5.949753 5.388877 42 H 4.146576 2.666690 1.086074 2.177742 2.915554 43 H 3.904414 3.175886 1.092816 2.119594 3.567120 16 17 18 19 20 16 C 0.000000 17 C 1.347008 0.000000 18 C 2.412448 1.446218 0.000000 19 C 2.783660 2.389097 1.353576 0.000000 20 C 2.439574 2.727955 2.346383 1.338873 0.000000 21 C 2.639041 3.741263 4.074253 3.658827 2.644569 22 C 3.098063 4.146343 4.664907 4.599415 3.857652 23 C 4.748944 5.607869 6.339888 6.639501 6.124153 24 C 4.809293 5.543423 5.970525 6.148646 5.720039 25 C 6.040783 6.588442 6.823218 7.024880 6.759403 26 C 7.158631 7.707336 8.051388 8.348595 8.088290 27 C 8.344234 8.780414 8.989955 9.289358 9.132115 28 C 8.571233 8.887770 8.870307 9.091248 9.043204 29 C 7.672657 7.947256 7.781002 7.900060 7.884237 30 C 6.366149 6.746563 6.680823 6.776834 6.654675 31 C 9.926115 10.165613 10.062588 10.287426 10.314677 32 H 5.547830 6.175510 6.866247 6.523383 5.705543 33 H 5.513131 6.113706 6.001979 4.919482 3.920841 34 H 1.082049 2.112240 3.396730 3.865629 3.430151 35 H 3.310023 2.181175 1.088785 2.160809 3.326676 36 H 3.477904 4.395208 4.393268 3.715516 2.709239 37 H 5.579837 6.384124 7.203116 7.608070 7.135763 38 H 7.262777 7.902541 8.426029 8.776107 8.434609 39 H 9.230110 9.676645 9.957005 10.306613 10.140734 40 H 8.129651 8.299372 7.946143 7.990106 8.072040 41 H 5.773161 6.112893 5.892249 5.864059 5.763454 42 H 4.309132 5.251107 5.278684 4.281521 2.974938 43 H 4.676304 5.872766 6.294068 5.558819 4.224359 21 22 23 24 25 21 C 0.000000 22 C 1.477344 0.000000 23 C 3.889253 2.423827 0.000000 24 C 3.612500 2.217090 1.367486 0.000000 25 C 4.864845 3.588828 2.539533 1.475931 0.000000 26 C 6.093759 4.721045 3.028392 2.508334 1.400613 27 C 7.279636 5.973815 4.409618 3.779548 2.421895 28 C 7.451690 6.309439 5.209080 4.270220 2.794419 29 C 6.492936 5.521999 4.950401 3.765418 2.422054 30 C 5.133274 4.137173 3.768371 2.486316 1.400066 31 C 8.829876 7.727394 6.620163 5.705417 4.229631 32 H 6.295480 7.319387 9.048544 9.453903 10.879185 33 H 5.003080 6.456283 8.792596 8.603317 9.779627 34 H 2.953468 3.063002 4.299737 4.663233 5.987264 35 H 4.923145 5.324995 6.754338 6.299657 6.963201 36 H 1.085132 2.130247 4.480262 3.914140 4.953298 37 H 4.931838 3.482839 1.080099 2.211363 2.943376 38 H 6.288167 4.840252 2.737454 2.738070 2.162738 39 H 8.220293 6.865094 5.070732 4.653145 3.404463 40 H 6.954047 6.157802 5.889720 4.632822 3.404748 41 H 4.485052 3.744594 4.035257 2.679161 2.147679 42 H 2.758816 4.154210 6.485920 6.219233 7.373029 43 H 3.082855 4.119958 6.095473 6.159791 7.451775 26 27 28 29 30 26 C 0.000000 27 C 1.385485 0.000000 28 C 2.408069 1.399821 0.000000 29 C 2.788460 2.425928 1.399172 0.000000 30 C 2.413268 2.788177 2.407836 1.386019 0.000000 31 C 3.719900 2.453867 1.435213 2.454163 3.720392 32 H 11.912841 13.227980 13.598364 12.713012 11.340669 33 H 11.050896 12.175542 12.169926 11.034734 9.786615 34 H 6.960600 8.219212 8.620428 7.866823 6.541633 35 H 8.145072 8.962801 8.750497 7.670434 6.703230 36 H 6.255067 7.325354 7.327956 6.259043 4.971381 37 H 2.922571 4.252511 5.282287 5.303486 4.304130 38 H 1.084262 2.131110 3.384628 3.872560 3.402082 39 H 2.146663 1.083922 2.157529 3.407884 3.872084 40 H 3.872503 3.408050 2.156947 1.084048 2.147474 41 H 3.392749 3.871451 3.392175 2.144489 1.083308 42 H 8.613357 9.735995 9.783952 8.717696 7.449593 43 H 8.518256 9.747072 10.032323 9.151157 7.833223 31 32 33 34 35 31 C 0.000000 32 H 15.005829 0.000000 33 H 13.458698 4.166985 0.000000 34 H 10.006822 5.504259 6.081018 0.000000 35 H 9.852327 7.880329 6.996312 4.191209 0.000000 36 H 8.646102 6.865191 4.864254 3.963039 5.178341 37 H 6.621899 9.745319 9.770942 5.004868 7.558038 38 H 4.582947 11.781720 11.257264 6.905364 8.589568 39 H 2.675678 14.045584 13.147773 9.024666 9.917211 40 H 2.676303 13.174842 11.221045 8.447844 7.757307 41 H 4.595895 10.705707 8.914914 6.104435 5.944865 42 H 11.092831 5.195692 2.573322 4.785277 6.272325 43 H 11.397317 4.810969 3.530610 4.753954 7.326986 36 37 38 39 40 36 H 0.000000 37 H 5.552196 0.000000 38 H 6.591285 2.279812 0.000000 39 H 8.314045 4.705923 2.453817 0.000000 40 H 6.590971 6.321068 4.956574 4.303189 0.000000 41 H 4.195120 4.776203 4.296265 4.955360 2.475349 42 H 2.491725 7.491293 8.824163 10.690038 8.998060 43 H 3.227555 6.971333 8.518723 10.597265 9.610027 41 42 43 41 H 0.000000 42 H 6.658061 0.000000 43 H 7.235907 1.775808 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): 0.3258725 0.0643707 0.0619611 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 2863.8806459796 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 = 2863.8464977926 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000062 -0.000012 -0.000001 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 3.33D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2119 375. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458817 A.U. after 5 cycles NFock= 5 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 -0.000003241 -0.000007243 0.000000034 2 9 -0.000000578 -0.000004081 0.000001301 3 9 -0.000002447 0.000001208 0.000002792 4 8 0.000001205 -0.000009334 -0.000007744 5 1 -0.000000950 0.000001820 0.000005505 6 7 0.000008161 0.000006193 -0.000016447 7 7 0.000005464 0.000003410 0.000003221 8 7 0.000000084 0.000001532 -0.000006440 9 7 -0.000001881 0.000001354 0.000004566 10 7 0.000005499 -0.000000526 0.000005007 11 6 -0.000003643 0.000002802 0.000011182 12 6 -0.000006480 -0.000006126 0.000006246 13 6 -0.000001410 0.000001438 -0.000002326 14 6 -0.000002145 0.000017239 0.000002372 15 6 0.000002349 -0.000007680 -0.000012253 16 6 0.000000347 0.000006371 0.000001659 17 6 -0.000000500 -0.000000808 -0.000002408 18 6 -0.000004632 -0.000005523 0.000001152 19 6 0.000004317 0.000008765 -0.000003895 20 6 -0.000003536 -0.000003154 0.000003814 21 6 0.000000783 -0.000006365 0.000015327 22 6 0.000003450 0.000001351 -0.000001654 23 6 0.000005743 0.000001970 -0.000004654 24 6 0.000001693 0.000001062 0.000000935 25 6 0.000000677 0.000003555 -0.000000717 26 6 0.000001757 -0.000002156 -0.000005249 27 6 -0.000000663 0.000003205 0.000007121 28 6 0.000006171 -0.000005059 -0.000001442 29 6 -0.000001378 0.000003121 0.000005094 30 6 -0.000000507 -0.000009054 -0.000002917 31 6 -0.000014582 -0.000002889 -0.000005025 32 1 0.000001742 0.000002523 -0.000000382 33 1 -0.000001612 0.000001789 0.000000875 34 1 0.000000984 -0.000001253 -0.000001251 35 1 -0.000000089 -0.000001333 0.000001681 36 1 -0.000002378 0.000003074 -0.000002483 37 1 0.000002412 -0.000001098 -0.000001911 38 1 0.000000662 -0.000000198 0.000000615 39 1 0.000001248 -0.000001387 -0.000000867 40 1 -0.000001447 -0.000002624 -0.000000187 41 1 -0.000001289 -0.000000024 -0.000000400 42 1 -0.000000366 0.000001822 0.000000502 43 1 0.000001004 0.000002311 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017239 RMS 0.000004716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013261 RMS 0.000002420 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= -8.00D-09 DEPred=-8.84D-09 R= 9.06D-01 Trust test= 9.06D-01 RLast= 8.69D-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 --- 0.00157 0.00225 0.00881 0.01068 0.01104 Eigenvalues --- 0.01214 0.01437 0.01510 0.01630 0.01788 Eigenvalues --- 0.01817 0.01856 0.01915 0.02015 0.02094 Eigenvalues --- 0.02100 0.02150 0.02158 0.02173 0.02183 Eigenvalues --- 0.02187 0.02189 0.02213 0.02217 0.02223 Eigenvalues --- 0.02352 0.02399 0.02438 0.02485 0.02526 Eigenvalues --- 0.02621 0.02969 0.03115 0.03922 0.04402 Eigenvalues --- 0.04797 0.05290 0.05829 0.06409 0.06885 Eigenvalues --- 0.07762 0.07930 0.09218 0.09759 0.12063 Eigenvalues --- 0.13008 0.15498 0.15771 0.15879 0.15966 Eigenvalues --- 0.16000 0.16001 0.16007 0.16027 0.16100 Eigenvalues --- 0.16530 0.17121 0.17907 0.20321 0.20920 Eigenvalues --- 0.21976 0.22143 0.22753 0.22920 0.23450 Eigenvalues --- 0.23820 0.23946 0.24167 0.24603 0.24887 Eigenvalues --- 0.24997 0.25007 0.25437 0.25866 0.26889 Eigenvalues --- 0.28857 0.30150 0.30972 0.31124 0.32625 Eigenvalues --- 0.33197 0.33258 0.34461 0.34788 0.34985 Eigenvalues --- 0.35082 0.35179 0.35217 0.35349 0.35387 Eigenvalues --- 0.35423 0.35440 0.35603 0.35696 0.35766 Eigenvalues --- 0.35933 0.35981 0.36384 0.38325 0.40465 Eigenvalues --- 0.41948 0.42547 0.44459 0.45790 0.46601 Eigenvalues --- 0.46664 0.47483 0.47899 0.49067 0.49635 Eigenvalues --- 0.50011 0.51105 0.51718 0.52324 0.53703 Eigenvalues --- 0.55160 0.56124 0.57258 0.58540 0.60289 Eigenvalues --- 0.64260 0.65117 1.28341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.32849747D-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: 1.49879 -0.49879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018018 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 3.29232 0.00000 0.00001 0.00001 0.00002 3.29234 R2 3.23938 -0.00000 -0.00001 -0.00001 -0.00001 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00001 2.53829 R4 2.55198 -0.00000 0.00000 0.00001 0.00001 2.55199 R5 1.84820 -0.00001 -0.00001 -0.00001 -0.00002 1.84818 R6 2.59875 0.00001 0.00001 0.00001 0.00001 2.59876 R7 2.56062 0.00000 0.00001 0.00001 0.00002 2.56064 R8 2.50040 0.00001 -0.00000 0.00000 0.00000 2.50040 R9 2.55987 -0.00001 -0.00000 -0.00000 -0.00001 2.55986 R10 2.49620 -0.00000 -0.00001 -0.00000 -0.00001 2.49619 R11 2.53259 -0.00000 -0.00000 -0.00000 -0.00000 2.53259 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00001 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 0.00000 2.60227 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00001 0.00001 2.86831 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00001 -0.00000 -0.00001 2.06511 R21 2.98079 -0.00000 -0.00003 -0.00002 -0.00005 2.98074 R22 2.77259 0.00000 -0.00000 -0.00000 -0.00001 2.77258 R23 2.79021 -0.00000 -0.00000 -0.00002 -0.00002 2.79019 R24 2.77290 -0.00000 -0.00001 -0.00002 -0.00003 2.77287 R25 2.99784 0.00001 0.00003 0.00006 0.00009 2.99793 R26 2.54548 -0.00000 -0.00000 0.00000 0.00000 2.54548 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73296 0.00000 0.00001 -0.00001 0.00000 2.73296 R29 2.55789 0.00001 0.00000 0.00002 0.00002 2.55791 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53010 0.00000 0.00000 0.00001 0.00001 2.53012 R32 2.79178 -0.00000 -0.00000 -0.00001 -0.00001 2.79177 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00001 2.05059 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00001 2.04109 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64574 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61819 0.00001 0.00000 0.00000 0.00000 2.61819 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00001 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 0.00000 2.64528 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00001 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71216 0.00000 -0.00000 -0.00000 -0.00001 2.71215 R45 2.61920 0.00000 -0.00000 0.00000 -0.00000 2.61920 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 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.79427 -0.00001 -0.00001 -0.00001 -0.00002 1.79425 A4 1.79371 -0.00000 -0.00001 0.00000 -0.00001 1.79370 A5 1.91039 0.00000 0.00001 -0.00001 0.00001 1.91039 A6 2.09529 -0.00000 -0.00001 -0.00001 -0.00002 2.09527 A7 2.27722 0.00000 0.00000 0.00001 0.00002 2.27724 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00028 0.00001 0.00001 0.00000 0.00002 2.00029 A10 2.15900 -0.00000 -0.00000 -0.00000 -0.00001 2.15900 A11 2.12390 -0.00000 -0.00001 -0.00000 -0.00001 2.12389 A12 1.92610 0.00001 -0.00000 0.00001 0.00001 1.92611 A13 2.21295 -0.00000 0.00001 0.00001 0.00002 2.21297 A14 2.14413 -0.00000 -0.00001 -0.00001 -0.00002 2.14411 A15 1.92418 0.00000 -0.00001 0.00000 -0.00001 1.92417 A16 1.89024 0.00000 0.00001 0.00001 0.00001 1.89025 A17 1.90539 -0.00000 0.00000 -0.00000 0.00000 1.90539 A18 1.96267 -0.00000 0.00000 -0.00000 0.00000 1.96267 A19 1.87529 -0.00000 -0.00000 -0.00001 -0.00001 1.87528 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97553 -0.00000 0.00000 0.00000 0.00001 1.97553 A22 2.00416 0.00000 0.00000 -0.00001 -0.00000 2.00416 A23 2.00838 0.00000 -0.00000 -0.00000 -0.00000 2.00838 A24 2.11402 -0.00000 -0.00001 -0.00002 -0.00003 2.11399 A25 2.11315 -0.00000 -0.00001 0.00000 -0.00000 2.11315 A26 2.02369 0.00000 0.00002 0.00001 0.00004 2.02373 A27 2.16541 -0.00000 0.00001 0.00001 0.00002 2.16543 A28 1.95354 -0.00000 -0.00001 0.00001 0.00000 1.95354 A29 2.07612 0.00000 -0.00001 -0.00000 -0.00001 2.07611 A30 2.09345 -0.00000 -0.00002 -0.00004 -0.00005 2.09340 A31 2.09785 0.00000 0.00001 -0.00000 0.00000 2.09785 A32 2.08338 -0.00000 -0.00001 -0.00000 -0.00001 2.08337 A33 2.10185 -0.00000 0.00000 0.00000 0.00001 2.10185 A34 2.10730 -0.00000 0.00001 -0.00000 0.00000 2.10731 A35 2.07539 0.00000 0.00000 0.00000 0.00001 2.07540 A36 2.08431 -0.00000 -0.00001 -0.00000 -0.00001 2.08430 A37 2.04394 0.00000 -0.00000 0.00003 0.00003 2.04396 A38 2.06022 0.00000 -0.00000 -0.00001 -0.00002 2.06021 A39 2.16554 -0.00000 0.00001 -0.00001 -0.00000 2.16554 A40 2.11636 -0.00001 -0.00001 -0.00005 -0.00005 2.11630 A41 2.05827 -0.00000 -0.00000 -0.00001 -0.00002 2.05825 A42 2.11069 -0.00000 -0.00000 -0.00001 -0.00001 2.11068 A43 2.11004 0.00000 0.00000 0.00003 0.00004 2.11007 A44 2.19296 0.00000 -0.00000 0.00001 0.00001 2.19297 A45 2.02676 -0.00000 0.00001 0.00001 0.00002 2.02677 A46 2.12870 0.00000 0.00001 0.00000 0.00001 2.12871 A47 1.92627 -0.00000 -0.00000 -0.00002 -0.00002 1.92625 A48 1.94698 -0.00000 0.00000 0.00000 0.00001 1.94699 A49 1.99236 0.00000 -0.00000 0.00000 -0.00000 1.99236 A50 2.19512 0.00000 -0.00000 0.00000 0.00000 2.19512 A51 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A52 1.93171 0.00001 -0.00000 0.00001 0.00001 1.93172 A53 2.10234 -0.00000 0.00000 -0.00001 -0.00001 2.10234 A54 2.24906 -0.00000 -0.00000 -0.00000 -0.00000 2.24906 A55 1.99709 -0.00000 0.00000 -0.00000 -0.00000 1.99709 A56 2.07829 -0.00000 0.00000 -0.00000 0.00000 2.07829 A57 2.20777 0.00000 -0.00000 0.00000 0.00000 2.20777 A58 2.11814 0.00000 -0.00000 0.00000 -0.00000 2.11814 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07711 -0.00000 0.00000 -0.00000 0.00000 2.07711 A61 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A62 2.10257 0.00000 0.00000 0.00000 0.00001 2.10258 A63 2.07308 -0.00000 -0.00000 -0.00000 -0.00001 2.07308 A64 2.08854 -0.00000 -0.00000 -0.00000 -0.00001 2.08853 A65 2.09900 -0.00000 -0.00000 -0.00000 -0.00001 2.09899 A66 2.09563 0.00000 0.00001 0.00000 0.00001 2.09564 A67 2.09715 -0.00000 0.00001 0.00000 0.00001 2.09717 A68 2.09241 -0.00000 -0.00000 -0.00000 -0.00001 2.09240 A69 2.09362 0.00000 -0.00000 -0.00000 -0.00000 2.09361 A70 2.08835 -0.00000 -0.00001 -0.00000 -0.00001 2.08834 A71 2.09546 0.00000 0.00001 0.00000 0.00001 2.09547 A72 2.09937 0.00000 -0.00000 0.00000 0.00000 2.09937 A73 2.10771 0.00000 0.00000 0.00000 0.00001 2.10772 A74 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09545 -0.00000 -0.00001 -0.00000 -0.00001 2.09544 A76 3.14156 0.00000 0.00001 0.00003 0.00004 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0.00000 0.00008 0.00005 0.00013 3.06522 D55 -2.55045 -0.00000 0.00003 -0.00007 -0.00004 -2.55049 D56 0.49387 -0.00000 0.00001 -0.00002 -0.00001 0.49387 D57 1.17528 -0.00000 0.00008 -0.00002 0.00006 1.17534 D58 -2.06359 0.00000 0.00007 0.00003 0.00010 -2.06349 D59 -0.23616 0.00000 0.00005 0.00001 0.00006 -0.23610 D60 -2.57342 0.00000 0.00004 0.00003 0.00007 -2.57335 D61 2.28099 -0.00000 -0.00001 -0.00004 -0.00004 2.28094 D62 -0.05627 -0.00000 -0.00002 -0.00002 -0.00004 -0.05630 D63 3.12890 0.00000 -0.00000 0.00001 0.00001 3.12891 D64 -0.20708 0.00000 0.00001 -0.00000 0.00001 -0.20707 D65 -0.02924 0.00000 0.00001 0.00002 0.00002 -0.02922 D66 2.91797 0.00000 0.00002 0.00000 0.00002 2.91799 D67 -2.84925 -0.00000 0.00003 -0.00002 0.00001 -2.84924 D68 0.46076 -0.00000 0.00002 -0.00004 -0.00002 0.46074 D69 0.48316 0.00000 0.00002 -0.00000 0.00001 0.48318 D70 -2.49001 0.00000 0.00001 -0.00003 -0.00002 -2.49003 D71 -0.25008 -0.00000 -0.00003 -0.00000 -0.00003 -0.25012 D72 2.71193 -0.00000 -0.00002 0.00002 -0.00000 2.71193 D73 2.79389 0.00000 -0.00000 0.00007 0.00007 2.79396 D74 -0.24750 0.00000 0.00001 0.00002 0.00003 -0.24747 D75 -0.05134 0.00000 -0.00005 -0.00005 -0.00011 -0.05144 D76 3.07336 0.00000 -0.00008 -0.00005 -0.00013 3.07323 D77 1.28520 -0.00000 -0.00008 -0.00007 -0.00015 1.28505 D78 -1.87329 -0.00000 -0.00011 -0.00007 -0.00017 -1.87346 D79 -2.66904 -0.00000 -0.00007 -0.00010 -0.00017 -2.66921 D80 0.45566 -0.00000 -0.00010 -0.00009 -0.00019 0.45546 D81 0.00736 -0.00000 0.00003 0.00000 0.00003 0.00740 D82 3.13883 -0.00000 0.00003 -0.00000 0.00002 3.13885 D83 -3.12197 0.00000 0.00000 0.00001 0.00001 -3.12196 D84 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D85 -2.95211 -0.00000 -0.00004 -0.00005 -0.00009 -2.95220 D86 0.19009 -0.00000 -0.00004 -0.00005 -0.00009 0.19000 D87 0.20004 -0.00000 -0.00004 -0.00004 -0.00008 0.19996 D88 -2.94095 -0.00000 -0.00004 -0.00004 -0.00008 -2.94103 D89 -3.13198 -0.00000 -0.00001 -0.00001 -0.00001 -3.13200 D90 0.02186 -0.00000 -0.00001 -0.00001 -0.00002 0.02183 D91 0.00901 -0.00000 -0.00000 -0.00001 -0.00001 0.00900 D92 -3.12034 -0.00000 -0.00001 -0.00001 -0.00002 -3.12036 D93 3.13398 0.00000 0.00001 0.00001 0.00001 3.13399 D94 -0.00642 0.00000 0.00001 0.00001 0.00002 -0.00640 D95 -0.00702 0.00000 0.00000 0.00001 0.00001 -0.00701 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 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12471 0.00000 0.00000 0.00001 0.00001 3.12473 D100 -0.01065 0.00000 0.00000 0.00000 0.00001 -0.01065 D101 -0.00143 -0.00000 0.00001 -0.00001 -0.00000 -0.00143 D102 -3.13981 -0.00000 0.00001 -0.00002 -0.00001 -3.13982 D103 3.13395 -0.00000 0.00001 0.00000 0.00001 3.13396 D104 -0.00443 -0.00000 0.00001 -0.00001 0.00000 -0.00443 D105 0.00338 0.00000 -0.00001 0.00001 0.00000 0.00338 D106 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 -0.00001 0.00002 0.00001 -3.14141 D108 -0.00162 0.00000 -0.00001 0.00001 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00001 -0.00000 0.00090 D110 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D111 -3.13889 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00150 -0.00000 -0.00000 -0.00000 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000953 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-5.140657D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727063 5.241199 7.313502 2 9 0 -1.081479 8.017470 3.887121 3 9 0 3.942366 9.708211 4.065427 4 8 0 3.113809 5.632781 4.849554 5 1 0 3.282215 5.418382 3.910308 6 7 0 5.206426 7.486653 0.927412 7 7 0 4.349673 6.048930 2.434250 8 7 0 4.957398 7.084097 3.062023 9 7 0 2.067120 7.504735 8.473839 10 7 0 -0.540415 9.410909 15.373926 11 6 0 4.523088 6.339361 1.157370 12 6 0 5.457170 7.928490 2.149152 13 6 0 4.960842 7.154071 4.513272 14 6 0 3.562589 6.916533 5.053932 15 6 0 2.450291 8.030585 4.955571 16 6 0 1.092365 7.559759 4.617294 17 6 0 0.153034 8.435769 4.211468 18 6 0 0.395690 9.854351 4.353926 19 6 0 1.685424 10.264667 4.333285 20 6 0 2.693518 9.394642 4.472588 21 6 0 3.119473 7.537960 6.306973 22 6 0 2.338151 6.871794 7.369182 23 6 0 1.066750 5.465521 8.879437 24 6 0 1.345914 6.720257 9.346049 25 6 0 0.942415 7.281844 10.649960 26 6 0 0.409567 6.470430 11.659616 27 6 0 0.024429 7.012859 12.874940 28 6 0 0.174538 8.386412 13.099255 29 6 0 0.712409 9.206928 12.101689 30 6 0 1.091939 8.653212 10.889087 31 6 0 -0.220828 8.952985 14.357232 32 1 0 4.143705 5.700277 0.373433 33 1 0 5.982887 8.833342 2.414276 34 1 0 0.856046 6.508207 4.713317 35 1 0 -0.443051 10.492090 4.628248 36 1 0 3.765413 8.310150 6.711923 37 1 0 0.508623 4.673566 9.356835 38 1 0 0.301680 5.402396 11.507042 39 1 0 -0.385835 6.377388 13.651305 40 1 0 0.829320 10.270194 12.277625 41 1 0 1.508844 9.282423 10.112018 42 1 0 5.360652 8.120145 4.807218 43 1 0 5.603770 6.364020 4.909121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228353 0.000000 3 F 5.950778 5.303718 0.000000 4 O 2.854373 4.920718 4.232079 0.000000 5 H 3.745881 5.079136 4.343098 0.978014 0.000000 6 N 7.611188 6.969892 4.047259 4.816543 4.108284 7 N 5.598001 5.956794 4.027031 2.744856 1.927642 8 N 5.648576 6.166037 2.987153 2.949645 2.510066 9 N 2.566245 5.586998 5.273135 4.211320 5.162862 10 N 9.354056 11.583657 12.168232 11.763929 12.726638 11 C 6.849941 6.455909 4.488116 4.014667 3.156998 12 C 6.914170 6.766268 3.022275 4.248975 3.759354 13 C 4.685904 6.135729 2.785945 2.416390 2.488769 14 C 3.358803 4.913336 2.985773 1.375206 1.905503 15 C 3.723382 3.689872 2.415176 2.490173 2.933987 16 C 3.612215 2.338429 3.611498 2.802396 3.143369 17 C 4.722865 1.343205 3.999934 4.126752 4.357418 18 C 5.640285 2.402928 3.561390 5.045341 5.310992 19 C 5.841118 3.592312 2.339910 4.874544 5.120071 20 C 5.124053 4.060785 1.350455 3.803991 4.058739 21 C 2.868278 4.871715 3.226712 2.398710 3.203607 22 C 1.742231 5.013102 4.640427 2.912958 3.868782 23 C 1.714201 6.004211 7.031663 4.523095 5.440841 24 C 2.542466 6.113500 6.599576 4.952426 5.915355 25 C 3.988966 7.097413 7.631713 6.409296 7.373606 26 C 4.704839 8.064008 8.979733 7.375061 8.331308 27 C 6.080077 9.111156 10.011128 8.709519 9.670582 28 C 6.765917 9.304682 9.876930 9.180380 10.144142 29 C 6.299465 8.491877 8.675565 8.434140 9.383801 30 C 4.982973 7.359038 7.469960 7.048895 7.997799 31 C 8.196692 10.546996 11.127615 10.608464 11.571645 32 H 7.363116 6.709541 5.452971 4.593572 3.651180 33 H 7.417409 7.262244 2.766843 4.940221 4.603661 34 H 3.020752 2.591231 4.492790 2.425371 2.778279 35 H 6.284253 2.660940 4.490336 6.026036 6.335263 36 H 3.732992 5.617609 2.998304 3.325855 4.055225 37 H 2.445815 6.605141 8.070765 5.293644 6.157290 38 H 4.432096 8.174040 9.336609 7.230719 8.160528 39 H 6.776652 9.925375 11.032533 9.501199 10.452814 40 H 7.123148 8.895306 8.800402 9.049902 9.978415 41 H 4.920447 6.859973 6.531814 6.602222 7.519101 42 H 5.269987 6.508315 2.254715 3.352175 3.524752 43 H 4.697939 6.962107 3.828276 2.595798 2.698421 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186465 1.354621 0.000000 9 N 8.173379 6.618614 6.149666 0.000000 10 N 15.666229 14.235557 13.682944 7.618657 0.000000 11 C 1.355031 1.320926 2.090684 7.805165 15.400778 12 C 1.323156 2.200131 1.340188 7.188440 14.596686 13 C 3.609614 2.432529 1.452939 4.917589 12.381880 14 C 4.478326 2.869664 2.437472 3.778647 11.382392 15 C 4.911029 3.727153 3.281303 3.577925 10.926653 16 C 5.526851 4.202183 4.193281 3.978205 11.036207 17 C 6.101034 5.144637 5.121538 4.764278 11.226408 18 C 6.363189 5.813808 5.491129 5.028723 11.068574 19 C 5.631588 5.336384 4.736871 4.990701 11.295088 20 C 4.745883 4.253406 3.528947 4.469243 11.370917 21 C 5.770414 4.327653 3.756815 2.409120 9.955520 22 C 7.078238 5.392299 5.045508 1.301667 8.877453 23 C 9.190027 7.256610 7.183261 2.307303 7.767075 24 C 9.293243 7.566123 7.257009 1.377060 6.865359 25 C 10.618459 8.979275 8.586966 2.459704 5.389579 26 C 11.799270 10.040393 9.745664 3.737171 4.831664 27 C 13.031539 11.342174 10.983288 4.876907 3.509220 28 C 13.201638 11.689222 11.194544 5.074810 2.595165 29 C 12.166348 10.801020 10.209893 4.230130 3.509802 30 C 10.840887 9.427587 8.869432 2.846647 4.832439 31 C 14.559028 13.095057 12.565370 6.476608 1.159956 32 H 2.151141 2.100226 3.131385 8.554815 16.146968 33 H 2.151099 3.228117 2.128630 7.335989 14.520317 34 H 5.849465 4.196488 4.458644 4.074469 11.136623 35 H 7.392255 6.893874 6.575129 5.478486 10.800371 36 H 6.017909 4.873701 4.030609 2.576284 9.735611 37 H 10.051765 8.035389 8.076318 3.350241 7.729702 38 H 11.846064 9.955893 9.788880 4.091079 5.632947 39 H 13.942787 12.180117 11.882023 5.839012 3.491929 40 H 12.479363 11.274040 10.588653 4.862993 3.493082 41 H 10.062500 8.801927 8.150313 2.481024 5.648331 42 H 3.934208 3.308019 2.069231 4.966910 12.171442 43 H 4.155983 2.792316 2.085205 5.149402 12.511862 11 12 13 14 15 11 C 0.000000 12 C 2.093196 0.000000 13 C 3.481014 2.536756 0.000000 14 C 4.054489 3.612650 1.517844 0.000000 15 C 4.645757 4.114332 2.695695 1.577338 0.000000 16 C 5.022978 5.027844 3.891082 2.589671 1.476507 17 C 5.728858 5.713522 4.984862 3.826602 2.448520 18 C 6.293531 5.847097 5.306366 4.376075 2.812380 19 C 5.791959 4.945121 4.520682 3.905519 2.442003 20 C 4.865464 3.896887 3.187879 2.689660 1.467338 21 C 5.470391 4.785897 2.599110 1.467186 1.586434 22 C 6.606364 6.172001 3.887726 2.619472 2.679719 23 C 8.505304 8.404686 6.089216 4.792613 4.887788 24 C 8.791700 8.376012 6.050755 4.834712 4.713057 25 C 10.189149 9.647015 7.336418 6.189854 5.938045 26 C 11.279868 10.865227 8.500100 7.333186 7.179336 27 C 12.569527 12.058010 9.711108 8.584639 8.344878 28 C 12.872798 12.166374 9.906891 8.852495 8.463171 29 C 11.938272 11.099557 8.935742 7.939794 7.447887 30 C 10.575113 9.796271 7.607027 6.570328 6.118774 31 C 14.267871 13.502832 11.268955 10.247574 9.817176 32 H 1.080239 3.137403 4.463127 4.870734 5.412391 33 H 3.151312 1.079549 2.875815 4.061993 4.425137 34 H 5.110818 5.455500 4.160109 2.758282 2.217643 35 H 7.345385 6.894241 6.352767 5.386183 3.812817 36 H 5.942318 4.881248 2.756744 2.175372 2.211894 37 H 9.280196 9.329166 7.031021 5.733462 5.866070 38 H 11.216680 10.978631 8.584228 7.387067 7.378732 39 H 13.423762 12.994081 10.615736 9.476052 9.294755 40 H 12.359427 11.379215 9.330856 8.420187 7.826613 41 H 9.896111 8.990531 6.913186 5.949752 5.389098 42 H 4.146576 2.666713 1.086072 2.177747 2.915515 43 H 3.904372 3.175923 1.092810 2.119590 3.567076 16 17 18 19 20 16 C 0.000000 17 C 1.347008 0.000000 18 C 2.412441 1.446219 0.000000 19 C 2.783686 2.389126 1.353587 0.000000 20 C 2.439555 2.727944 2.346365 1.338881 0.000000 21 C 2.639064 3.741251 4.074194 3.658808 2.644555 22 C 3.098091 4.146313 4.664823 4.599381 3.857629 23 C 4.748931 5.607779 6.339747 6.639432 6.124107 24 C 4.809383 5.543452 5.970491 6.148651 5.720051 25 C 6.040925 6.588538 6.823250 7.024933 6.759453 26 C 7.158711 7.707352 8.051349 8.348603 8.088314 27 C 8.344358 8.780488 8.989972 9.289405 9.132166 28 C 8.571431 8.887950 8.870431 9.091361 9.043294 29 C 7.672920 7.947526 7.781215 7.900233 7.884365 30 C 6.366398 6.746808 6.681005 6.776987 6.654790 31 C 9.926326 10.165816 10.062738 10.287557 10.314779 32 H 5.547856 6.175669 6.866460 6.523590 5.705650 33 H 5.512941 6.113522 6.001789 4.919296 3.920671 34 H 1.082048 2.112244 3.396729 3.865654 3.430126 35 H 3.310013 2.181164 1.088784 2.160817 3.326663 36 H 3.477894 4.395149 4.393147 3.715428 2.709188 37 H 5.579795 6.383997 7.202943 7.607978 7.135698 38 H 7.262783 7.902458 8.425901 8.776059 8.434599 39 H 9.230191 9.676664 9.956973 10.306627 10.140763 40 H 8.129964 8.299721 7.946444 7.990337 8.072201 41 H 5.773476 6.113226 5.892524 5.864277 5.763612 42 H 4.309104 5.251078 5.278616 4.281458 2.974882 43 H 4.676295 5.872766 6.294025 5.558783 4.224310 21 22 23 24 25 21 C 0.000000 22 C 1.477339 0.000000 23 C 3.889248 2.423827 0.000000 24 C 3.612497 2.217093 1.367487 0.000000 25 C 4.864845 3.588833 2.539535 1.475932 0.000000 26 C 6.093768 4.721054 3.028387 2.508337 1.400616 27 C 7.279645 5.973825 4.409618 3.779552 2.421898 28 C 7.451686 6.309439 5.209080 4.270217 2.794414 29 C 6.492931 5.522002 4.950414 3.765424 2.422059 30 C 5.133270 4.137176 3.768382 2.486320 1.400068 31 C 8.829869 7.727391 6.620159 5.705411 4.229623 32 H 6.295477 7.319357 9.048474 9.453879 10.879183 33 H 5.003024 6.456227 8.792550 8.603263 9.779571 34 H 2.953512 3.063079 4.299785 4.663383 5.987463 35 H 4.923066 5.324880 6.754147 6.299584 6.963204 36 H 1.085127 2.130243 4.480270 3.914123 4.953269 37 H 4.931830 3.482836 1.080096 2.211361 2.943376 38 H 6.288188 4.840272 2.737449 2.738078 2.162742 39 H 8.220300 6.865101 5.070723 4.653144 3.404462 40 H 6.954034 6.157800 5.889731 4.632824 3.404749 41 H 4.485048 3.744600 4.035275 2.679170 2.147683 42 H 2.758820 4.154221 6.485954 6.219228 7.373005 43 H 3.082832 4.119952 6.095512 6.159754 7.451702 26 27 28 29 30 26 C 0.000000 27 C 1.385487 0.000000 28 C 2.408067 1.399821 0.000000 29 C 2.788470 2.425938 1.399175 0.000000 30 C 2.413273 2.788181 2.407831 1.386019 0.000000 31 C 3.719894 2.453860 1.435209 2.454158 3.720383 32 H 11.912803 13.227963 13.598389 12.713080 11.340727 33 H 11.050863 12.175504 12.169859 11.034650 9.786534 34 H 6.960736 8.219389 8.620677 7.867133 6.541929 35 H 8.144988 8.962785 8.750614 7.670662 6.703414 36 H 6.255073 7.325348 7.327907 6.258964 4.971303 37 H 2.922556 4.252505 5.282286 5.303501 4.304142 38 H 1.084258 2.131104 3.384621 3.872566 3.402085 39 H 2.146659 1.083919 2.157534 3.407895 3.872085 40 H 3.872509 3.408059 2.156953 1.084046 2.147472 41 H 3.392753 3.871453 3.392166 2.144481 1.083306 42 H 8.613372 9.735991 9.783893 8.717601 7.449510 43 H 8.518231 9.747016 10.032195 9.150988 7.833072 31 32 33 34 35 31 C 0.000000 32 H 15.005863 0.000000 33 H 13.458626 4.166981 0.000000 34 H 10.007083 5.504185 6.080818 0.000000 35 H 9.852480 7.880562 6.996127 4.191207 0.000000 36 H 8.646046 6.865202 4.864226 3.963060 5.178197 37 H 6.621895 9.745228 9.770898 5.004885 7.557806 38 H 4.582933 11.781645 11.257260 6.905421 8.589377 39 H 2.675679 14.045537 13.147744 9.024800 9.917137 40 H 2.676306 13.174941 11.220938 8.448196 7.757650 41 H 4.595883 10.705808 8.914818 6.104785 5.945159 42 H 11.092760 5.195688 2.573324 4.785252 6.272249 43 H 11.397170 4.810906 3.530657 4.753947 7.326930 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591331 2.279783 0.000000 39 H 8.314052 4.705905 2.453803 0.000000 40 H 6.590861 6.321084 4.956577 4.303200 0.000000 41 H 4.195005 4.776223 4.296271 4.955360 2.475337 42 H 2.491745 7.491336 8.824228 10.690051 8.997925 43 H 3.227550 6.971393 8.518770 10.597232 9.609808 41 42 43 41 H 0.000000 42 H 6.657944 0.000000 43 H 7.235720 1.775801 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): 0.3258686 0.0643699 0.0619612 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 2863.8789848791 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 = 2863.8448367118 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000127 0.000034 -0.000014 Rot= 1.000000 -0.000001 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2898 908. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458817 A.U. after 5 cycles NFock= 5 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 -0.000002997 -0.000002329 -0.000003630 2 9 -0.000002251 -0.000004195 0.000000518 3 9 -0.000004858 0.000003024 0.000002394 4 8 0.000001763 -0.000003954 0.000003642 5 1 0.000000398 0.000000616 -0.000002935 6 7 -0.000002004 0.000002005 -0.000007764 7 7 -0.000002782 0.000010378 0.000000156 8 7 0.000005235 -0.000001268 -0.000000248 9 7 -0.000003515 -0.000001845 0.000002038 10 7 -0.000004659 -0.000002221 -0.000003981 11 6 0.000006610 -0.000001426 0.000001466 12 6 -0.000004044 -0.000004243 0.000007420 13 6 -0.000003721 -0.000000916 -0.000000218 14 6 0.000002656 0.000012776 -0.000003668 15 6 -0.000001455 -0.000006814 -0.000000372 16 6 -0.000001592 0.000001757 0.000000086 17 6 0.000003947 0.000002275 -0.000000398 18 6 -0.000001610 -0.000005161 -0.000001085 19 6 -0.000001119 0.000000847 -0.000000688 20 6 0.000001766 0.000006272 -0.000000641 21 6 -0.000004542 -0.000005985 0.000008566 22 6 0.000004326 -0.000001192 0.000001566 23 6 0.000007683 0.000003089 -0.000001831 24 6 0.000000242 0.000003140 -0.000000434 25 6 0.000000319 0.000003116 0.000000120 26 6 0.000003040 0.000002236 -0.000003951 27 6 0.000000551 0.000005550 0.000001049 28 6 -0.000003842 -0.000004280 -0.000003966 29 6 -0.000003657 -0.000003056 0.000004773 30 6 -0.000000088 -0.000009946 -0.000002810 31 6 0.000005871 -0.000000260 0.000009714 32 1 0.000001233 0.000001961 -0.000002302 33 1 -0.000001069 0.000003819 -0.000000814 34 1 -0.000000140 -0.000001704 -0.000000602 35 1 -0.000000257 0.000000092 0.000001350 36 1 -0.000000192 0.000004016 -0.000001395 37 1 0.000001785 -0.000002673 -0.000000585 38 1 0.000001213 -0.000002920 -0.000000481 39 1 0.000000217 -0.000001501 0.000000875 40 1 -0.000001867 -0.000001082 0.000000649 41 1 -0.000000189 -0.000000181 -0.000001675 42 1 -0.000000404 0.000002405 0.000000292 43 1 0.000003998 -0.000000219 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012776 RMS 0.000003558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008440 RMS 0.000001992 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= -3.31D-09 DEPred=-5.14D-09 R= 6.43D-01 Trust test= 6.43D-01 RLast= 7.81D-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 --- 0.00161 0.00211 0.00850 0.01068 0.01100 Eigenvalues --- 0.01218 0.01448 0.01513 0.01589 0.01788 Eigenvalues --- 0.01819 0.01858 0.01926 0.02021 0.02092 Eigenvalues --- 0.02100 0.02147 0.02157 0.02161 0.02187 Eigenvalues --- 0.02187 0.02212 0.02217 0.02220 0.02263 Eigenvalues --- 0.02347 0.02397 0.02441 0.02496 0.02540 Eigenvalues --- 0.02617 0.02907 0.03336 0.04097 0.04731 Eigenvalues --- 0.05317 0.05697 0.06063 0.06316 0.06773 Eigenvalues --- 0.07756 0.07826 0.09227 0.09789 0.12131 Eigenvalues --- 0.12959 0.15453 0.15877 0.15908 0.15968 Eigenvalues --- 0.16000 0.16001 0.16008 0.16047 0.16182 Eigenvalues --- 0.16465 0.17226 0.17811 0.20348 0.20902 Eigenvalues --- 0.21994 0.22267 0.22837 0.22910 0.23454 Eigenvalues --- 0.23830 0.23951 0.24185 0.24560 0.24866 Eigenvalues --- 0.24998 0.25007 0.25473 0.25889 0.26917 Eigenvalues --- 0.28655 0.30241 0.30744 0.31145 0.31780 Eigenvalues --- 0.32650 0.33259 0.34440 0.34748 0.34976 Eigenvalues --- 0.35086 0.35132 0.35227 0.35357 0.35401 Eigenvalues --- 0.35419 0.35437 0.35588 0.35678 0.35776 Eigenvalues --- 0.35942 0.35974 0.36462 0.39534 0.41057 Eigenvalues --- 0.41980 0.42540 0.43671 0.45800 0.46641 Eigenvalues --- 0.46781 0.47526 0.47926 0.49235 0.49495 Eigenvalues --- 0.49948 0.51097 0.51747 0.52378 0.53853 Eigenvalues --- 0.54739 0.56466 0.56824 0.58144 0.60109 Eigenvalues --- 0.64252 0.67473 1.28656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.01142244D-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=T Rises=F RFO-DIIS coefs: 0.78196 0.21804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00001 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00001 -0.00000 3.23937 R3 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R4 2.55199 -0.00000 -0.00000 -0.00000 -0.00001 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00001 0.00001 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50040 0.00001 -0.00000 0.00001 0.00001 2.50041 R9 2.55986 -0.00000 0.00000 -0.00001 -0.00001 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53259 -0.00000 0.00000 -0.00001 -0.00001 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60227 -0.00001 -0.00000 -0.00001 -0.00001 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 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 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06511 0.00000 0.00000 0.00000 0.00001 2.06512 R21 2.98074 0.00000 0.00001 -0.00003 -0.00002 2.98072 R22 2.77258 0.00000 0.00000 0.00000 0.00001 2.77258 R23 2.79019 -0.00000 0.00000 -0.00001 -0.00000 2.79019 R24 2.77287 0.00001 0.00001 0.00000 0.00001 2.77288 R25 2.99793 0.00000 -0.00002 0.00003 0.00001 2.99793 R26 2.54548 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73296 -0.00000 -0.00000 -0.00000 -0.00000 2.73296 R29 2.55791 -0.00000 -0.00000 0.00001 0.00000 2.55791 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 0.00000 0.00000 2.53012 R32 2.79177 -0.00000 0.00000 -0.00001 -0.00001 2.79176 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64575 -0.00001 -0.00000 -0.00001 -0.00001 2.64574 R39 2.61819 0.00000 -0.00000 0.00001 0.00001 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00001 -0.00000 -0.00001 -0.00001 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64406 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71215 0.00000 0.00000 0.00001 0.00001 2.71216 R45 2.61920 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 1.55423 -0.00000 0.00000 -0.00001 -0.00001 1.55423 A2 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79425 -0.00000 0.00000 -0.00002 -0.00001 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A7 2.27724 0.00000 -0.00000 -0.00000 -0.00001 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00001 0.00000 2.00030 A10 2.15900 -0.00000 0.00000 -0.00001 -0.00001 2.15899 A11 2.12389 0.00000 0.00000 0.00000 0.00001 2.12390 A12 1.92611 0.00000 -0.00000 0.00001 0.00001 1.92612 A13 2.21297 -0.00000 -0.00000 -0.00001 -0.00001 2.21296 A14 2.14411 -0.00000 0.00001 -0.00001 -0.00000 2.14410 A15 1.92417 0.00001 0.00000 0.00001 0.00001 1.92418 A16 1.89025 -0.00000 -0.00000 0.00000 -0.00000 1.89025 A17 1.90539 -0.00000 -0.00000 -0.00001 -0.00001 1.90538 A18 1.96267 -0.00000 -0.00000 -0.00001 -0.00001 1.96266 A19 1.87528 0.00000 0.00000 0.00001 0.00001 1.87529 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97553 -0.00000 -0.00000 -0.00001 -0.00001 1.97553 A22 2.00416 0.00000 0.00000 0.00000 0.00000 2.00416 A23 2.00838 -0.00000 0.00000 -0.00001 -0.00001 2.00837 A24 2.11399 0.00000 0.00001 0.00000 0.00001 2.11399 A25 2.11315 0.00000 0.00000 0.00001 0.00001 2.11315 A26 2.02373 -0.00000 -0.00001 0.00001 0.00000 2.02374 A27 2.16543 0.00000 -0.00001 0.00001 0.00000 2.16544 A28 1.95354 -0.00000 -0.00000 -0.00000 -0.00000 1.95354 A29 2.07611 0.00000 0.00000 0.00000 0.00001 2.07612 A30 2.09340 -0.00000 0.00001 -0.00002 -0.00001 2.09339 A31 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A32 2.08337 0.00000 0.00000 -0.00000 0.00000 2.08337 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10731 -0.00000 -0.00000 -0.00001 -0.00001 2.10730 A35 2.07540 0.00000 -0.00000 0.00001 0.00001 2.07541 A36 2.08430 0.00000 0.00000 -0.00000 -0.00000 2.08429 A37 2.04396 0.00000 -0.00001 0.00001 0.00000 2.04397 A38 2.06021 0.00000 0.00000 0.00000 0.00001 2.06021 A39 2.16554 -0.00000 0.00000 -0.00001 -0.00001 2.16552 A40 2.11630 -0.00000 0.00001 -0.00001 -0.00000 2.11630 A41 2.05825 0.00000 0.00000 -0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A43 2.11007 -0.00000 -0.00001 0.00001 0.00000 2.11007 A44 2.19297 0.00000 -0.00000 0.00001 0.00001 2.19298 A45 2.02677 -0.00000 -0.00000 -0.00000 -0.00000 2.02677 A46 2.12871 -0.00000 -0.00000 0.00000 0.00000 2.12871 A47 1.92625 -0.00000 0.00001 -0.00002 -0.00002 1.92623 A48 1.94699 0.00000 -0.00000 0.00001 0.00001 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19512 0.00000 -0.00000 0.00000 0.00000 2.19513 A51 2.09559 -0.00000 0.00000 -0.00001 -0.00001 2.09559 A52 1.93172 0.00000 -0.00000 0.00001 0.00001 1.93173 A53 2.10234 -0.00000 0.00000 -0.00001 -0.00001 2.10233 A54 2.24906 -0.00000 0.00000 0.00000 0.00000 2.24906 A55 1.99709 -0.00000 0.00000 -0.00001 -0.00001 1.99708 A56 2.07829 -0.00000 -0.00000 -0.00000 -0.00000 2.07828 A57 2.20777 0.00000 -0.00000 0.00001 0.00001 2.20778 A58 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A59 2.08793 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3.06522 D55 -2.55049 -0.00000 0.00001 -0.00004 -0.00003 -2.55052 D56 0.49387 -0.00000 0.00000 -0.00001 -0.00001 0.49386 D57 1.17534 -0.00000 -0.00001 -0.00001 -0.00002 1.17532 D58 -2.06349 0.00000 -0.00002 0.00002 0.00000 -2.06349 D59 -0.23610 -0.00000 -0.00001 0.00001 -0.00001 -0.23611 D60 -2.57335 -0.00000 -0.00002 0.00002 0.00000 -2.57335 D61 2.28094 -0.00000 0.00001 -0.00003 -0.00002 2.28092 D62 -0.05630 -0.00000 0.00001 -0.00002 -0.00001 -0.05632 D63 3.12891 0.00000 -0.00000 0.00002 0.00002 3.12893 D64 -0.20707 -0.00000 -0.00000 -0.00000 -0.00001 -0.20707 D65 -0.02922 0.00000 -0.00000 0.00003 0.00002 -0.02920 D66 2.91799 -0.00000 -0.00000 0.00000 -0.00000 2.91799 D67 -2.84924 -0.00000 -0.00000 -0.00001 -0.00002 -2.84925 D68 0.46074 0.00000 0.00000 0.00001 0.00001 0.46075 D69 0.48318 0.00000 -0.00000 0.00001 0.00001 0.48318 D70 -2.49003 0.00000 0.00000 0.00003 0.00003 -2.49000 D71 -0.25012 0.00000 0.00001 -0.00002 -0.00001 -0.25013 D72 2.71193 -0.00000 0.00000 -0.00004 -0.00003 2.71189 D73 2.79396 0.00000 -0.00001 0.00005 0.00004 2.79399 D74 -0.24747 0.00000 -0.00001 0.00002 0.00001 -0.24746 D75 -0.05144 -0.00000 0.00002 -0.00000 0.00002 -0.05142 D76 3.07323 0.00000 0.00003 0.00002 0.00005 3.07328 D77 1.28505 -0.00000 0.00003 -0.00002 0.00002 1.28506 D78 -1.87346 0.00000 0.00004 0.00000 0.00004 -1.87342 D79 -2.66921 -0.00000 0.00004 -0.00004 -0.00001 -2.66922 D80 0.45546 -0.00000 0.00004 -0.00002 0.00002 0.45548 D81 0.00740 -0.00000 -0.00001 -0.00002 -0.00003 0.00737 D82 3.13885 -0.00000 -0.00001 -0.00002 -0.00003 3.13882 D83 -3.12196 -0.00000 -0.00000 -0.00000 -0.00001 -3.12197 D84 0.00949 0.00000 0.00000 -0.00000 -0.00000 0.00949 D85 -2.95220 -0.00000 0.00002 -0.00004 -0.00002 -2.95221 D86 0.19000 -0.00000 0.00002 -0.00004 -0.00002 0.18998 D87 0.19996 -0.00000 0.00002 -0.00004 -0.00002 0.19994 D88 -2.94103 -0.00000 0.00002 -0.00004 -0.00002 -2.94105 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02183 0.00000 0.00000 -0.00001 -0.00000 0.02183 D91 0.00900 0.00000 0.00000 -0.00000 0.00000 0.00900 D92 -3.12036 0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D94 -0.00640 0.00000 -0.00000 0.00001 0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 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 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12473 -0.00000 -0.00000 0.00000 -0.00000 3.12473 D100 -0.01065 0.00000 -0.00000 0.00000 0.00000 -0.01065 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D103 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D104 -0.00443 0.00000 -0.00000 0.00001 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 -3.14141 -0.00000 -0.00000 -0.00001 -0.00001 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.409953D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727095 5.241165 7.313507 2 9 0 -1.081498 8.017483 3.887196 3 9 0 3.942352 9.708261 4.065518 4 8 0 3.113801 5.632781 4.849534 5 1 0 3.282135 5.418412 3.910269 6 7 0 5.206530 7.486598 0.927370 7 7 0 4.349585 6.048979 2.434204 8 7 0 4.957376 7.084096 3.061986 9 7 0 2.067126 7.504715 8.473836 10 7 0 -0.540557 9.410987 15.373844 11 6 0 4.523109 6.339355 1.157326 12 6 0 5.457227 7.928443 2.149122 13 6 0 4.960825 7.154073 4.513237 14 6 0 3.562581 6.916538 5.053915 15 6 0 2.450286 8.030586 4.955589 16 6 0 1.092358 7.559768 4.617313 17 6 0 0.153022 8.435787 4.211521 18 6 0 0.395674 9.854363 4.354022 19 6 0 1.685406 10.264688 4.333375 20 6 0 2.693505 9.394664 4.472647 21 6 0 3.119484 7.537938 6.306980 22 6 0 2.338175 6.871765 7.369188 23 6 0 1.066816 5.465483 8.879455 24 6 0 1.345940 6.720233 9.346054 25 6 0 0.942425 7.281832 10.649956 26 6 0 0.409578 6.470433 11.659621 27 6 0 0.024426 7.012878 12.874937 28 6 0 0.174521 8.386432 13.099235 29 6 0 0.712390 9.206934 12.101659 30 6 0 1.091935 8.653200 10.889065 31 6 0 -0.220852 8.953022 14.357206 32 1 0 4.143719 5.700286 0.373379 33 1 0 5.982986 8.833271 2.414252 34 1 0 0.856040 6.508212 4.713304 35 1 0 -0.443055 10.492093 4.628401 36 1 0 3.765421 8.310137 6.711922 37 1 0 0.508715 4.673513 9.356860 38 1 0 0.301700 5.402394 11.507065 39 1 0 -0.385838 6.377415 13.651309 40 1 0 0.829292 10.270203 12.277578 41 1 0 1.508839 9.282404 10.111988 42 1 0 5.360634 8.120151 4.807176 43 1 0 5.603766 6.364025 4.909080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228359 0.000000 3 F 5.950777 5.303735 0.000000 4 O 2.854379 4.920715 4.232106 0.000000 5 H 3.745877 5.079075 4.343132 0.978013 0.000000 6 N 7.611253 6.970058 4.047456 4.816588 4.108330 7 N 5.598001 5.956750 4.027080 2.744850 1.927649 8 N 5.648587 6.166051 2.987238 2.949646 2.510083 9 N 2.566250 5.586951 5.273078 4.211322 5.162853 10 N 9.354074 11.583503 12.168118 11.763940 12.726634 11 C 6.849984 6.455999 4.488250 4.014698 3.157031 12 C 6.914204 6.766370 3.022445 4.248993 3.759378 13 C 4.685908 6.135722 2.785968 2.416387 2.488793 14 C 3.358815 4.913327 2.985778 1.375212 1.905508 15 C 3.723392 3.689870 2.415178 2.490174 2.933960 16 C 3.612240 2.338423 3.611505 2.802399 3.143318 17 C 4.722883 1.343207 3.999942 4.126756 4.357368 18 C 5.640286 2.402935 3.561391 5.045345 5.310954 19 C 5.841122 3.592321 2.339907 4.874557 5.120055 20 C 5.124059 4.060792 1.350451 3.804005 4.058736 21 C 2.868276 4.871711 3.226696 2.398709 3.203603 22 C 1.742233 5.013093 4.640402 2.912960 3.868775 23 C 1.714200 6.004215 7.031633 4.523096 5.440833 24 C 2.542473 6.113464 6.599525 4.952431 5.915349 25 C 3.988975 7.097349 7.631641 6.409300 7.373599 26 C 4.704855 8.063948 8.979668 7.375078 8.331314 27 C 6.080095 9.111080 10.011049 8.709535 9.670588 28 C 6.765932 9.304588 9.876833 9.180388 10.144137 29 C 6.299472 8.491774 8.675457 8.434137 9.383782 30 C 4.982974 7.358948 7.469861 7.048887 7.997777 31 C 8.196712 10.546898 11.127511 10.608475 11.571642 32 H 7.363168 6.709636 5.453100 4.593610 3.651215 33 H 7.417447 7.262370 2.767033 4.940239 4.603686 34 H 3.020795 2.591217 4.492802 2.425371 2.778213 35 H 6.284233 2.660957 4.490326 6.026030 6.335219 36 H 3.732997 5.617592 2.998251 3.325858 4.055231 37 H 2.445806 6.605159 8.070740 5.293642 6.157279 38 H 4.432118 8.174002 9.336566 7.230747 8.160549 39 H 6.776672 9.925304 11.032459 9.501221 10.452827 40 H 7.123151 8.895188 8.800276 9.049890 9.978386 41 H 4.920442 6.859877 6.531703 6.602202 7.519065 42 H 5.269996 6.508301 2.254701 3.352173 3.524769 43 H 4.697942 6.962107 3.828290 2.595802 2.698477 6 7 8 9 10 6 N 0.000000 7 N 2.252033 0.000000 8 N 2.186474 1.354617 0.000000 9 N 8.173452 6.618606 6.149682 0.000000 10 N 15.666298 14.235550 13.682966 7.618661 0.000000 11 C 1.355031 1.320927 2.090683 7.805206 15.400813 12 C 1.323160 2.200121 1.340184 7.188486 14.596734 13 C 3.609624 2.432535 1.452941 4.917600 12.381909 14 C 4.478382 2.869655 2.437480 3.778650 11.382397 15 C 4.911145 3.727128 3.281322 3.577906 10.926605 16 C 5.526974 4.202140 4.193289 3.978187 11.036140 17 C 6.101192 5.144595 5.121554 4.764243 11.226287 18 C 6.363378 5.813782 5.491162 5.028664 11.068406 19 C 5.631782 5.336376 4.736917 4.990649 11.294940 20 C 4.746050 4.253406 3.528994 4.469202 11.370819 21 C 5.770493 4.327648 3.756834 2.409113 9.955514 22 C 7.078312 5.392293 5.045522 1.301668 8.877458 23 C 9.190091 7.256604 7.183266 2.307295 7.767094 24 C 9.293315 7.566118 7.257023 1.377057 6.865368 25 C 10.618530 8.979267 8.586979 2.459700 5.389588 26 C 11.799345 10.040399 9.745686 3.737169 4.831673 27 C 13.031614 11.342179 10.983310 4.876907 3.509226 28 C 13.201708 11.689215 11.194559 5.074810 2.595168 29 C 12.166412 10.800998 10.209899 4.230125 3.509802 30 C 10.840951 9.427562 8.869436 2.846638 4.832444 31 C 14.559099 13.095051 12.565386 6.476611 1.159955 32 H 2.151136 2.100230 3.131385 8.554858 16.147003 33 H 2.151099 3.228108 2.128626 7.336046 14.520379 34 H 5.849555 4.196433 4.458638 4.074475 11.136593 35 H 7.392458 6.893850 6.575162 5.478393 10.800132 36 H 6.017977 4.873700 4.030628 2.576287 9.735616 37 H 10.051826 8.035381 8.076319 3.350235 7.729730 38 H 11.846147 9.955915 9.788912 4.091083 5.632956 39 H 13.942865 12.180129 11.882049 5.839012 3.491937 40 H 12.479418 11.274006 10.588650 4.862984 3.493079 41 H 10.062556 8.801889 8.150307 2.481009 5.648335 42 H 3.934213 3.308016 2.069231 4.966926 12.171475 43 H 4.155957 2.792353 2.085205 5.149416 12.511913 11 12 13 14 15 11 C 0.000000 12 C 2.093188 0.000000 13 C 3.481020 2.536751 0.000000 14 C 4.054524 3.612680 1.517842 0.000000 15 C 4.645821 4.114411 2.695692 1.577329 0.000000 16 C 5.023044 5.027919 3.891075 2.589666 1.476506 17 C 5.728944 5.713622 4.984857 3.826596 2.448519 18 C 6.293636 5.847227 5.306366 4.376067 2.812379 19 C 5.792071 4.945264 4.520691 3.905518 2.442009 20 C 4.865564 3.897016 3.187889 2.689660 1.467344 21 C 5.470439 4.785950 2.599116 1.467189 1.586438 22 C 6.606409 6.172046 3.887731 2.619478 2.679720 23 C 8.505345 8.404717 6.089212 4.792615 4.887787 24 C 8.791743 8.376054 6.050763 4.834717 4.713045 25 C 10.189189 9.647057 7.336428 6.189857 5.938021 26 C 11.279917 10.865273 8.500119 7.333198 7.179319 27 C 12.569575 12.058056 9.711128 8.584650 8.344856 28 C 12.872837 12.166417 9.906906 8.852497 8.463138 29 C 11.938300 11.099595 8.935748 7.939786 7.447845 30 C 10.575140 9.796308 7.607028 6.570317 6.118734 31 C 14.267910 13.502876 11.268972 10.247578 9.817142 32 H 1.080240 3.137396 4.463136 4.870771 5.412454 33 H 3.151304 1.079550 2.875805 4.062025 4.425230 34 H 5.110860 5.455549 4.160099 2.758280 2.217644 35 H 7.345500 6.894378 6.352760 5.386164 3.812806 36 H 5.942357 4.881295 2.756754 2.175373 2.211885 37 H 9.280234 9.329192 7.031013 5.733462 5.866073 38 H 11.216741 10.978683 8.584256 7.387091 7.378730 39 H 13.423816 12.994130 10.615760 9.476067 9.294736 40 H 12.359444 11.379246 9.330854 8.420169 7.826560 41 H 9.896128 8.990563 6.913177 5.949729 5.389047 42 H 4.146576 2.666709 1.086073 2.177742 2.915506 43 H 3.904368 3.175885 1.092813 2.119596 3.567075 16 17 18 19 20 16 C 0.000000 17 C 1.347006 0.000000 18 C 2.412437 1.446218 0.000000 19 C 2.783688 2.389128 1.353588 0.000000 20 C 2.439558 2.727945 2.346363 1.338881 0.000000 21 C 2.639071 3.741254 4.074189 3.658807 2.644554 22 C 3.098101 4.146314 4.664808 4.599369 3.857620 23 C 4.748951 5.607791 6.339735 6.639417 6.124094 24 C 4.809378 5.543429 5.970441 6.148605 5.720018 25 C 6.040903 6.588490 6.823169 7.024859 6.759399 26 C 7.158698 7.707310 8.051271 8.348532 8.088266 27 C 8.344335 8.780432 8.989876 9.289317 9.132107 28 C 8.571394 8.887877 8.870315 9.091255 9.043220 29 C 7.672872 7.947442 7.781090 7.900116 7.884281 30 C 6.366355 6.746734 6.680895 6.776885 6.654714 31 C 9.926289 10.165739 10.062615 10.287443 10.314700 32 H 5.547923 6.175756 6.866565 6.523698 5.705747 33 H 5.513033 6.113645 6.001949 4.919470 3.920821 34 H 1.082049 2.112241 3.396726 3.865657 3.430131 35 H 3.310006 2.181167 1.088784 2.160810 3.326652 36 H 3.477888 4.395135 4.393121 3.715402 2.709161 37 H 5.579822 6.384021 7.202942 7.607972 7.135692 38 H 7.262788 7.902438 8.425846 8.776011 8.434570 39 H 9.230174 9.676614 9.956881 10.306543 10.140709 40 H 8.129903 8.299620 7.946301 7.990202 8.072101 41 H 5.773421 6.113143 5.892406 5.864165 5.763524 42 H 4.309091 5.251063 5.278605 4.281452 2.974874 43 H 4.676295 5.872767 6.294026 5.558791 4.224318 21 22 23 24 25 21 C 0.000000 22 C 1.477335 0.000000 23 C 3.889234 2.423816 0.000000 24 C 3.612488 2.217090 1.367488 0.000000 25 C 4.864835 3.588831 2.539541 1.475932 0.000000 26 C 6.093762 4.721056 3.028401 2.508340 1.400614 27 C 7.279639 5.973828 4.409636 3.779558 2.421901 28 C 7.451676 6.309441 5.209096 4.270223 2.794421 29 C 6.492916 5.521999 4.950421 3.765425 2.422060 30 C 5.133252 4.137168 3.768382 2.486315 1.400063 31 C 8.829862 7.727396 6.620180 5.705421 4.229633 32 H 6.295525 7.319406 9.048524 9.453928 10.879228 33 H 5.003085 6.456280 8.792586 8.603313 9.779623 34 H 2.953526 3.063106 4.299828 4.663403 5.987469 35 H 4.923042 5.324841 6.754108 6.299498 6.963077 36 H 1.085129 2.130245 4.480259 3.914120 4.953264 37 H 4.931816 3.482825 1.080096 2.211362 2.943387 38 H 6.288190 4.840279 2.737465 2.738084 2.162742 39 H 8.220296 6.865105 5.070741 4.653149 3.404464 40 H 6.954013 6.157792 5.889736 4.632822 3.404749 41 H 4.485023 3.744587 4.035270 2.679162 2.147678 42 H 2.758829 4.154231 6.485953 6.219240 7.373020 43 H 3.082831 4.119954 6.095504 6.159765 7.451719 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399818 0.000000 29 C 2.788464 2.425930 1.399173 0.000000 30 C 2.413264 2.788175 2.407834 1.386023 0.000000 31 C 3.719900 2.453863 1.435213 2.454161 3.720391 32 H 11.912859 13.228017 13.598431 12.713109 11.340756 33 H 11.050915 12.175558 12.169913 11.034702 9.786586 34 H 6.960753 8.219400 8.620674 7.867117 6.541914 35 H 8.144863 8.962635 8.750442 7.670480 6.703255 36 H 6.255072 7.325346 7.327902 6.258954 4.971292 37 H 2.922577 4.252533 5.282312 5.303519 4.304150 38 H 1.084259 2.131106 3.384621 3.872561 3.402078 39 H 2.146662 1.083919 2.157530 3.407887 3.872080 40 H 3.872503 3.408051 2.156951 1.084045 2.147475 41 H 3.392746 3.871449 3.392169 2.144485 1.083307 42 H 8.613393 9.736013 9.783911 8.717611 7.449517 43 H 8.518258 9.747047 10.032221 9.151004 7.833081 31 32 33 34 35 31 C 0.000000 32 H 15.005906 0.000000 33 H 13.458681 4.166972 0.000000 34 H 10.007080 5.504228 6.080881 0.000000 35 H 9.852297 7.880680 6.996295 4.191200 0.000000 36 H 8.646042 6.865243 4.864281 3.963067 5.178152 37 H 6.621928 9.745278 9.770927 5.004934 7.557781 38 H 4.582939 11.781715 11.257316 6.905455 8.589278 39 H 2.675680 14.045598 13.147798 9.024816 9.916991 40 H 2.676307 13.174958 11.220987 8.448167 7.757449 41 H 4.595889 10.705824 8.914867 6.104759 5.944995 42 H 11.092779 5.195689 2.573315 4.785241 6.272231 43 H 11.397200 4.810912 3.530601 4.753948 7.326920 36 37 38 39 40 36 H 0.000000 37 H 5.552194 0.000000 38 H 6.591337 2.279804 0.000000 39 H 8.314052 4.705933 2.453805 0.000000 40 H 6.590845 6.321099 4.956572 4.303193 0.000000 41 H 4.194987 4.776226 4.296266 4.955356 2.475340 42 H 2.491758 7.491331 8.824258 10.690077 8.997927 43 H 3.227554 6.971378 8.518805 10.597269 9.609817 41 42 43 41 H 0.000000 42 H 6.657942 0.000000 43 H 7.235718 1.775802 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): 0.3258667 0.0643700 0.0619612 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 2863.8755422936 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 = 2863.8413942435 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000031 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2336 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 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 0.000000616 -0.000000448 -0.000001242 2 9 -0.000000861 -0.000002505 -0.000000117 3 9 -0.000002469 0.000001921 0.000000663 4 8 0.000000502 -0.000000952 0.000003732 5 1 0.000001515 0.000000729 -0.000002507 6 7 -0.000003312 0.000001736 0.000000202 7 7 0.000002480 0.000002459 -0.000001510 8 7 -0.000001102 0.000003289 0.000000503 9 7 -0.000000656 -0.000001829 0.000000521 10 7 -0.000000206 -0.000003061 -0.000001468 11 6 0.000001136 0.000000354 -0.000001088 12 6 0.000003238 -0.000000498 0.000003244 13 6 -0.000001735 -0.000000079 0.000000339 14 6 0.000002246 0.000007637 -0.000002582 15 6 -0.000002058 -0.000003994 -0.000001398 16 6 0.000000074 -0.000000388 0.000000267 17 6 0.000000513 0.000001753 0.000000478 18 6 -0.000000873 -0.000004419 -0.000000088 19 6 -0.000001778 0.000000629 -0.000000465 20 6 0.000000423 0.000003576 0.000000519 21 6 -0.000002726 -0.000002747 0.000004348 22 6 0.000002150 0.000000024 -0.000000021 23 6 0.000002872 0.000000924 -0.000000667 24 6 0.000000401 0.000001008 -0.000000062 25 6 0.000000469 0.000000285 0.000000186 26 6 0.000001127 0.000000843 -0.000001220 27 6 0.000001129 0.000001178 -0.000000649 28 6 -0.000000192 -0.000002790 -0.000000429 29 6 -0.000001862 -0.000003060 0.000001690 30 6 -0.000000513 -0.000003811 -0.000000925 31 6 -0.000002244 0.000000569 0.000003073 32 1 0.000001033 0.000001404 -0.000001259 33 1 -0.000000779 0.000003458 -0.000000565 34 1 0.000000108 -0.000000972 -0.000000230 35 1 -0.000001245 -0.000000381 0.000000319 36 1 -0.000000391 0.000002572 -0.000000805 37 1 0.000001493 -0.000001903 -0.000000118 38 1 0.000001128 -0.000002294 -0.000000397 39 1 0.000000419 -0.000001768 0.000000575 40 1 -0.000001535 -0.000000728 0.000000483 41 1 -0.000000578 -0.000000407 -0.000000714 42 1 -0.000000223 0.000001922 -0.000000106 43 1 0.000002264 0.000000765 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007637 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003392 RMS 0.000000852 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= -2.70D-09 DEPred=-2.41D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.63D-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 --- 0.00166 0.00266 0.00810 0.01069 0.01077 Eigenvalues --- 0.01226 0.01451 0.01469 0.01558 0.01788 Eigenvalues --- 0.01821 0.01868 0.01915 0.02036 0.02092 Eigenvalues --- 0.02100 0.02150 0.02156 0.02171 0.02187 Eigenvalues --- 0.02188 0.02208 0.02216 0.02217 0.02255 Eigenvalues --- 0.02370 0.02385 0.02441 0.02519 0.02561 Eigenvalues --- 0.02693 0.02882 0.03658 0.04306 0.04563 Eigenvalues --- 0.05333 0.05694 0.06251 0.06668 0.06832 Eigenvalues --- 0.07812 0.07920 0.09181 0.09854 0.12137 Eigenvalues --- 0.12899 0.15250 0.15875 0.15954 0.15979 Eigenvalues --- 0.16000 0.16002 0.16005 0.16042 0.16077 Eigenvalues --- 0.16448 0.17330 0.17662 0.20298 0.20902 Eigenvalues --- 0.22002 0.22420 0.22799 0.22921 0.23579 Eigenvalues --- 0.23832 0.23992 0.24181 0.24491 0.24875 Eigenvalues --- 0.24973 0.25000 0.25634 0.25875 0.26621 Eigenvalues --- 0.28587 0.30042 0.30558 0.31172 0.32251 Eigenvalues --- 0.32790 0.33305 0.34408 0.34695 0.34980 Eigenvalues --- 0.35069 0.35107 0.35238 0.35360 0.35400 Eigenvalues --- 0.35426 0.35438 0.35593 0.35722 0.35781 Eigenvalues --- 0.35939 0.35982 0.36844 0.39874 0.40851 Eigenvalues --- 0.41971 0.42550 0.43391 0.45819 0.46493 Eigenvalues --- 0.46656 0.47659 0.47962 0.48902 0.49483 Eigenvalues --- 0.49984 0.50790 0.51208 0.52369 0.53240 Eigenvalues --- 0.54643 0.55972 0.56736 0.57861 0.60380 Eigenvalues --- 0.64260 0.68287 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.11855889D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94588 0.05412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 0.00001 0.00001 2.59878 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00001 -0.00001 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86831 -0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98072 0.00000 0.00000 -0.00001 -0.00001 2.98071 R22 2.77258 0.00000 -0.00000 -0.00000 -0.00000 2.77258 R23 2.79019 -0.00000 0.00000 -0.00001 -0.00001 2.79018 R24 2.77288 0.00000 -0.00000 0.00000 0.00000 2.77288 R25 2.99793 0.00000 -0.00000 0.00003 0.00003 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73296 -0.00000 0.00000 -0.00001 -0.00001 2.73295 R29 2.55791 -0.00000 -0.00000 0.00001 0.00001 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 0.00001 0.00001 2.53013 R32 2.79176 -0.00000 0.00000 -0.00001 -0.00001 2.79175 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64574 -0.00000 0.00000 -0.00001 -0.00001 2.64573 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 2.64527 -0.00000 0.00000 -0.00001 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 -0.00000 0.00000 0.00000 2.71216 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 2.04716 A1 1.55423 -0.00000 0.00000 -0.00001 -0.00001 1.55422 A2 1.86625 -0.00000 -0.00000 -0.00001 -0.00001 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79423 A4 1.79370 0.00000 -0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 -0.00000 0.00000 0.00000 2.00030 A10 2.15899 0.00000 0.00000 -0.00001 -0.00001 2.15898 A11 2.12390 0.00000 -0.00000 0.00001 0.00001 2.12390 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 -0.00000 0.00001 0.00001 1.92419 A16 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00001 -0.00001 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87529 0.00000 -0.00000 0.00001 0.00001 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97553 -0.00000 0.00000 -0.00001 -0.00001 1.97552 A22 2.00416 -0.00000 -0.00000 0.00000 0.00000 2.00416 A23 2.00837 -0.00000 0.00000 -0.00002 -0.00002 2.00835 A24 2.11399 0.00000 -0.00000 0.00001 0.00001 2.11400 A25 2.11315 0.00000 -0.00000 0.00001 0.00001 2.11316 A26 2.02374 0.00000 -0.00000 0.00000 0.00000 2.02374 A27 2.16544 0.00000 -0.00000 0.00001 0.00001 2.16545 A28 1.95354 -0.00000 0.00000 0.00001 0.00001 1.95355 A29 2.07612 0.00000 -0.00000 0.00001 0.00001 2.07612 A30 2.09339 -0.00000 0.00000 -0.00003 -0.00003 2.09336 A31 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A32 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08337 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10730 -0.00000 0.00000 -0.00001 -0.00001 2.10729 A35 2.07541 0.00000 -0.00000 0.00001 0.00000 2.07541 A36 2.08429 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04397 0.00000 -0.00000 0.00002 0.00002 2.04398 A38 2.06021 0.00000 -0.00000 -0.00000 -0.00000 2.06021 A39 2.16552 -0.00000 0.00000 -0.00002 -0.00002 2.16551 A40 2.11630 -0.00000 0.00000 -0.00002 -0.00002 2.11628 A41 2.05825 0.00000 -0.00000 -0.00001 -0.00001 2.05825 A42 2.11068 -0.00000 -0.00000 -0.00001 -0.00001 2.11067 A43 2.11007 -0.00000 -0.00000 0.00002 0.00002 2.11009 A44 2.19298 0.00000 -0.00000 0.00001 0.00001 2.19299 A45 2.02677 -0.00000 0.00000 -0.00000 -0.00000 2.02677 A46 2.12871 -0.00000 -0.00000 0.00000 0.00000 2.12872 A47 1.92623 -0.00000 0.00000 -0.00002 -0.00002 1.92621 A48 1.94700 0.00000 -0.00000 0.00001 0.00001 1.94700 A49 1.99236 0.00000 -0.00000 0.00000 0.00000 1.99236 A50 2.19513 0.00000 -0.00000 0.00000 0.00000 2.19513 A51 2.09559 -0.00000 0.00000 -0.00001 -0.00001 2.09558 A52 1.93173 0.00000 -0.00000 0.00001 0.00001 1.93174 A53 2.10233 -0.00000 0.00000 -0.00001 -0.00001 2.10232 A54 2.24906 -0.00000 -0.00000 0.00000 0.00000 2.24906 A55 1.99708 -0.00000 0.00000 -0.00001 -0.00001 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 0.00000 -0.00000 0.00001 0.00001 2.20778 A58 2.11815 0.00000 -0.00000 0.00001 0.00001 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D55 -2.55052 -0.00000 0.00000 -0.00006 -0.00006 -2.55058 D56 0.49386 -0.00000 0.00000 -0.00004 -0.00004 0.49382 D57 1.17532 0.00000 0.00000 -0.00003 -0.00003 1.17529 D58 -2.06349 0.00000 -0.00000 -0.00001 -0.00001 -2.06350 D59 -0.23611 -0.00000 0.00000 -0.00001 -0.00001 -0.23612 D60 -2.57335 -0.00000 -0.00000 0.00001 0.00001 -2.57334 D61 2.28092 -0.00000 0.00000 -0.00004 -0.00004 2.28088 D62 -0.05632 -0.00000 0.00000 -0.00002 -0.00002 -0.05634 D63 3.12893 -0.00000 -0.00000 -0.00000 -0.00000 3.12893 D64 -0.20707 0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02920 0.00000 -0.00000 0.00001 0.00001 -0.02919 D66 2.91799 0.00000 0.00000 0.00001 0.00001 2.91800 D67 -2.84925 0.00000 0.00000 -0.00001 -0.00001 -2.84926 D68 0.46075 0.00000 -0.00000 -0.00001 -0.00001 0.46074 D69 0.48318 0.00000 -0.00000 -0.00001 -0.00001 0.48317 D70 -2.49000 0.00000 -0.00000 -0.00001 -0.00002 -2.49001 D71 -0.25013 0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71189 0.00000 0.00000 0.00000 0.00001 2.71190 D73 2.79399 0.00000 -0.00000 0.00005 0.00005 2.79404 D74 -0.24746 0.00000 -0.00000 0.00003 0.00003 -0.24743 D75 -0.05142 -0.00000 -0.00000 -0.00005 -0.00005 -0.05147 D76 3.07328 0.00000 -0.00000 -0.00003 -0.00003 3.07325 D77 1.28506 -0.00000 -0.00000 -0.00005 -0.00005 1.28501 D78 -1.87342 0.00000 -0.00000 -0.00003 -0.00003 -1.87345 D79 -2.66922 -0.00000 0.00000 -0.00008 -0.00008 -2.66930 D80 0.45548 -0.00000 -0.00000 -0.00006 -0.00006 0.45542 D81 0.00737 -0.00000 0.00000 0.00000 0.00001 0.00737 D82 3.13882 -0.00000 0.00000 -0.00001 -0.00000 3.13882 D83 -3.12197 -0.00000 0.00000 -0.00000 -0.00000 -3.12197 D84 0.00949 -0.00000 0.00000 -0.00001 -0.00001 0.00948 D85 -2.95221 -0.00000 0.00000 -0.00007 -0.00007 -2.95229 D86 0.18998 -0.00000 0.00000 -0.00007 -0.00007 0.18991 D87 0.19994 -0.00000 0.00000 -0.00006 -0.00006 0.19988 D88 -2.94105 -0.00000 0.00000 -0.00006 -0.00006 -2.94111 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13199 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 -3.12036 -0.00000 0.00000 -0.00001 -0.00001 -3.12036 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 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 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12473 0.00000 0.00000 0.00001 0.00001 3.12473 D100 -0.01065 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D103 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.900567D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727061 5.241164 7.313488 2 9 0 -1.081506 8.017397 3.887164 3 9 0 3.942311 9.708330 4.065643 4 8 0 3.113830 5.632777 4.849550 5 1 0 3.282167 5.418406 3.910284 6 7 0 5.206511 7.486638 0.927366 7 7 0 4.349662 6.048959 2.434198 8 7 0 4.957384 7.084115 3.061982 9 7 0 2.067156 7.504690 8.473849 10 7 0 -0.540509 9.411028 15.373845 11 6 0 4.523177 6.339343 1.157321 12 6 0 5.457204 7.928481 2.149121 13 6 0 4.960825 7.154095 4.513232 14 6 0 3.562583 6.916550 5.053913 15 6 0 2.450266 8.030568 4.955576 16 6 0 1.092354 7.559727 4.617287 17 6 0 0.153001 8.435731 4.211504 18 6 0 0.395619 9.854306 4.354028 19 6 0 1.685339 10.264684 4.333412 20 6 0 2.693453 9.394674 4.472693 21 6 0 3.119474 7.537929 6.306983 22 6 0 2.338180 6.871748 7.369190 23 6 0 1.066780 5.465491 8.879433 24 6 0 1.345943 6.720224 9.346054 25 6 0 0.942437 7.281828 10.649957 26 6 0 0.409481 6.470460 11.659588 27 6 0 0.024336 7.012917 12.874904 28 6 0 0.174550 8.386450 13.099238 29 6 0 0.712528 9.206919 12.101696 30 6 0 1.092063 8.653175 10.889101 31 6 0 -0.220813 8.953052 14.357209 32 1 0 4.143825 5.700256 0.373369 33 1 0 5.982904 8.833344 2.414250 34 1 0 0.856059 6.508162 4.713251 35 1 0 -0.443131 10.492014 4.628399 36 1 0 3.765379 8.310162 6.711914 37 1 0 0.508653 4.673529 9.356823 38 1 0 0.301503 5.402435 11.507006 39 1 0 -0.386015 6.377477 13.651248 40 1 0 0.829522 10.270173 12.277640 41 1 0 1.509050 9.282357 10.112050 42 1 0 5.360623 8.120178 4.807170 43 1 0 5.603779 6.364055 4.909073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228309 0.000000 3 F 5.950748 5.303758 0.000000 4 O 2.854379 4.920716 4.232141 0.000000 5 H 3.745873 5.079068 4.343199 0.978014 0.000000 6 N 7.611260 6.970027 4.047579 4.816600 4.108344 7 N 5.598039 5.956798 4.027224 2.744888 1.927686 8 N 5.648607 6.166047 2.987341 2.949657 2.510092 9 N 2.566253 5.587004 5.272999 4.211310 5.162844 10 N 9.354090 11.583554 12.167970 11.763935 12.726629 11 C 6.850011 6.456035 4.488409 4.014729 3.157062 12 C 6.914213 6.766346 3.022551 4.248997 3.759384 13 C 4.685933 6.135716 2.786004 2.416383 2.488786 14 C 3.358830 4.913322 2.985784 1.375215 1.905507 15 C 3.723379 3.689864 2.415174 2.490173 2.933954 16 C 3.612214 2.338420 3.611518 2.802401 3.143308 17 C 4.722841 1.343208 3.999957 4.126762 4.357369 18 C 5.640232 2.402934 3.561391 5.045347 5.310958 19 C 5.841091 3.592334 2.339905 4.874582 5.120089 20 C 5.124029 4.060795 1.350451 3.804025 4.058767 21 C 2.868274 4.871719 3.226656 2.398697 3.203594 22 C 1.742233 5.013110 4.640351 2.912949 3.868765 23 C 1.714199 6.004174 7.031567 4.523092 5.440826 24 C 2.542479 6.113481 6.599443 4.952426 5.915344 25 C 3.988981 7.097378 7.631536 6.409293 7.373592 26 C 4.704867 8.063909 8.979571 7.375083 8.331318 27 C 6.080109 9.111056 10.010937 8.709539 9.670591 28 C 6.765945 9.304632 9.876701 9.180383 10.144133 29 C 6.299478 8.491881 8.675313 8.434119 9.383768 30 C 4.982976 7.359058 7.469729 7.048867 7.997760 31 C 8.196727 10.546947 11.127371 10.608471 11.571639 32 H 7.363204 6.709694 5.453270 4.593652 3.651255 33 H 7.417445 7.262309 2.767077 4.940233 4.603684 34 H 3.020789 2.591210 4.492819 2.425368 2.778187 35 H 6.284175 2.660954 4.490318 6.026032 6.335221 36 H 3.733012 5.617581 2.998154 3.325854 4.055228 37 H 2.445801 6.605091 8.070676 5.293639 6.157272 38 H 4.432135 8.173906 9.336493 7.230765 8.160563 39 H 6.776688 9.925240 11.032353 9.501231 10.452834 40 H 7.123154 8.895343 8.800115 9.049864 9.978365 41 H 4.920439 6.860052 6.531558 6.602171 7.519039 42 H 5.270021 6.508303 2.254705 3.352169 3.524764 43 H 4.697983 6.962103 3.828318 2.595796 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252033 0.000000 8 N 2.186475 1.354617 0.000000 9 N 8.173450 6.618638 6.149684 0.000000 10 N 15.666278 14.235580 13.682957 7.618660 0.000000 11 C 1.355032 1.320926 2.090683 7.805232 15.400835 12 C 1.323162 2.200119 1.340183 7.188478 14.596706 13 C 3.609624 2.432535 1.452941 4.917593 12.381895 14 C 4.478381 2.869689 2.437487 3.778646 11.382388 15 C 4.911133 3.727174 3.281328 3.577927 10.926606 16 C 5.526948 4.202184 4.193285 3.978233 11.036172 17 C 6.101173 5.144653 5.121559 4.764284 11.226309 18 C 6.363376 5.813851 5.491179 5.028682 11.068387 19 C 5.631815 5.336475 4.736964 4.990648 11.294879 20 C 4.746094 4.253504 3.529047 4.469175 11.370747 21 C 5.770497 4.327685 3.756846 2.409105 9.955499 22 C 7.078313 5.392327 5.045530 1.301668 8.877459 23 C 9.190091 7.256638 7.183278 2.307290 7.767112 24 C 9.293314 7.566154 7.257031 1.377054 6.865376 25 C 10.618524 8.979300 8.586982 2.459696 5.389595 26 C 11.799352 10.040444 9.745709 3.737172 4.831679 27 C 13.031616 11.342222 10.983327 4.876909 3.509229 28 C 13.201695 11.689247 11.194556 5.074808 2.595170 29 C 12.166384 10.801017 10.209874 4.230115 3.509804 30 C 10.840925 9.427580 8.869411 2.846624 4.832449 31 C 14.559083 13.095083 12.565382 6.476611 1.159955 32 H 2.151133 2.100234 3.131387 8.554900 16.147046 33 H 2.151099 3.228107 2.128626 7.336017 14.520321 34 H 5.849511 4.196452 4.458619 4.074546 11.136665 35 H 7.392454 6.893918 6.575180 5.478423 10.800122 36 H 6.017977 4.873733 4.030641 2.576269 9.735586 37 H 10.051825 8.035414 8.076333 3.350231 7.729760 38 H 11.846172 9.955974 9.788959 4.091094 5.632961 39 H 13.942875 12.180179 11.882079 5.839017 3.491940 40 H 12.479376 11.274014 10.588606 4.862969 3.493079 41 H 10.062517 8.801894 8.150260 2.480984 5.648339 42 H 3.934210 3.308018 2.069230 4.966919 12.171453 43 H 4.155960 2.792328 2.085200 5.149406 12.511905 11 12 13 14 15 11 C 0.000000 12 C 2.093188 0.000000 13 C 3.481020 2.536748 0.000000 14 C 4.054546 3.612675 1.517842 0.000000 15 C 4.645852 4.114400 2.695696 1.577325 0.000000 16 C 5.023072 5.027897 3.891071 2.589662 1.476502 17 C 5.728989 5.713607 4.984857 3.826593 2.448515 18 C 6.293698 5.847227 5.306372 4.376061 2.812375 19 C 5.792166 4.945295 4.520719 3.905530 2.442023 20 C 4.865658 3.897054 3.187916 2.689665 1.467344 21 C 5.470467 4.785952 2.599123 1.467188 1.586453 22 C 6.606435 6.172044 3.887734 2.619480 2.679731 23 C 8.505370 8.404716 6.089226 4.792620 4.887771 24 C 8.791771 8.376050 6.050767 4.834719 4.713049 25 C 10.189215 9.647046 7.336425 6.189854 5.938024 26 C 11.279952 10.865281 8.500147 7.333212 7.179312 27 C 12.569607 12.058057 9.711148 8.584659 8.344849 28 C 12.872862 12.166398 9.906897 8.852492 8.463141 29 C 11.938316 11.099554 8.935708 7.939763 7.447856 30 C 10.575155 9.796269 7.606987 6.570293 6.118748 31 C 14.267935 13.502853 11.268961 10.247572 9.817146 32 H 1.080241 3.137395 4.463139 4.870802 5.412497 33 H 3.151304 1.079551 2.875804 4.062004 4.425191 34 H 5.110860 5.455512 4.160089 2.758279 2.217643 35 H 7.345561 6.894379 6.352770 5.386162 3.812808 36 H 5.942380 4.881294 2.756769 2.175372 2.211881 37 H 9.280257 9.329193 7.031032 5.733468 5.866050 38 H 11.216787 10.978715 8.584315 7.387123 7.378720 39 H 13.423853 12.994143 10.615797 9.476085 9.294725 40 H 12.359451 11.379186 9.330789 8.420133 7.826575 41 H 9.896134 8.990503 6.913103 5.949688 5.389071 42 H 4.146576 2.666703 1.086073 2.177740 2.915515 43 H 3.904351 3.175886 1.092815 2.119602 3.567082 16 17 18 19 20 16 C 0.000000 17 C 1.347006 0.000000 18 C 2.412434 1.446213 0.000000 19 C 2.783704 2.389140 1.353592 0.000000 20 C 2.439561 2.727946 2.346356 1.338885 0.000000 21 C 2.639084 3.741262 4.074189 3.658814 2.644544 22 C 3.098124 4.146327 4.664804 4.599365 3.857598 23 C 4.748933 5.607752 6.339672 6.639366 6.124043 24 C 4.809399 5.543436 5.970420 6.148575 5.719975 25 C 6.040928 6.588503 6.823149 7.024818 6.759346 26 C 7.158689 7.707271 8.051199 8.348461 8.088202 27 C 8.344334 8.780402 8.989809 9.289241 9.132037 28 C 8.571425 8.887896 8.870297 9.091202 9.043155 29 C 7.672932 7.947511 7.781124 7.900092 7.884225 30 C 6.366418 6.746808 6.680937 6.776872 6.654664 31 C 9.926321 10.165761 10.062598 10.287386 10.314632 32 H 5.547968 6.175823 6.866647 6.523810 5.705853 33 H 5.512981 6.113590 6.001904 4.919449 3.920812 34 H 1.082050 2.112241 3.396722 3.865674 3.430136 35 H 3.310006 2.181163 1.088784 2.160805 3.326644 36 H 3.477885 4.395121 4.393096 3.715373 2.709114 37 H 5.579789 6.383961 7.202859 7.607907 7.135634 38 H 7.262753 7.902359 8.425740 8.775928 8.434510 39 H 9.230154 9.676555 9.956786 10.306452 10.140635 40 H 8.129983 8.299724 7.946373 7.990195 8.072047 41 H 5.773518 6.113271 5.892509 5.864188 5.763486 42 H 4.309093 5.251068 5.278617 4.281479 2.974896 43 H 4.676294 5.872770 6.294034 5.558819 4.224343 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423809 0.000000 24 C 3.612479 2.217090 1.367488 0.000000 25 C 4.864822 3.588829 2.539547 1.475933 0.000000 26 C 6.093762 4.721062 3.028411 2.508343 1.400613 27 C 7.279636 5.973833 4.409649 3.779563 2.421903 28 C 7.451663 6.309442 5.209110 4.270229 2.794426 29 C 6.492889 5.521990 4.950430 3.765425 2.422061 30 C 5.133222 4.137156 3.768386 2.486311 1.400060 31 C 8.829849 7.727398 6.620197 5.705429 4.229641 32 H 6.295563 7.319444 9.048561 9.453971 10.879270 33 H 5.003069 6.456261 8.792571 8.603290 9.779589 34 H 2.953549 3.063151 4.299842 4.663457 5.987529 35 H 4.923049 5.324843 6.754040 6.299481 6.963063 36 H 1.085129 2.130245 4.480260 3.914112 4.953247 37 H 4.931804 3.482818 1.080097 2.211364 2.943398 38 H 6.288206 4.840295 2.737474 2.738090 2.162742 39 H 8.220300 6.865114 5.070754 4.653154 3.404466 40 H 6.953976 6.157777 5.889744 4.632820 3.404748 41 H 4.484978 3.744565 4.035271 2.679156 2.147675 42 H 2.758840 4.154237 6.485967 6.219244 7.373015 43 H 3.082841 4.119960 6.095535 6.159775 7.451722 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408069 1.399815 0.000000 29 C 2.788459 2.425923 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719905 2.453865 1.435215 2.454163 3.720396 32 H 11.912905 13.228063 13.598475 12.713148 11.340794 33 H 11.050907 12.175540 12.169867 11.034628 9.786515 34 H 6.960780 8.219436 8.620742 7.867211 6.542011 35 H 8.144781 8.962561 8.750431 7.670540 6.703323 36 H 6.255081 7.325346 7.327877 6.258900 4.971235 37 H 2.922589 4.252552 5.282336 5.303538 4.304163 38 H 1.084260 2.131108 3.384622 3.872557 3.402073 39 H 2.146664 1.083920 2.157527 3.407881 3.872076 40 H 3.872498 3.408045 2.156948 1.084045 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613420 9.736031 9.783897 8.717562 7.449468 43 H 8.518305 9.747085 10.032219 9.150958 7.833032 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458630 4.166971 0.000000 34 H 10.007151 5.504243 6.080824 0.000000 35 H 9.852288 7.880761 6.996253 4.191201 0.000000 36 H 8.646015 6.865273 4.864262 3.963080 5.178134 37 H 6.621957 9.745311 9.770916 5.004931 7.557688 38 H 4.582942 11.781766 11.257338 6.905453 8.589152 39 H 2.675680 14.045645 13.147796 9.024834 9.916879 40 H 2.676307 13.174993 11.220886 8.448279 7.757561 41 H 4.595895 10.705858 8.914769 6.104882 5.945142 42 H 11.092761 5.195692 2.573307 4.785239 6.272250 43 H 11.397196 4.810894 3.530618 4.753942 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552198 0.000000 38 H 6.591375 2.279803 0.000000 39 H 8.314067 4.705949 2.453805 0.000000 40 H 6.590768 6.321120 4.956567 4.303187 0.000000 41 H 4.194891 4.776239 4.296262 4.955353 2.475343 42 H 2.491775 7.491351 8.824320 10.690115 8.997848 43 H 3.227581 6.971418 8.518895 10.597332 9.609739 41 42 43 41 H 0.000000 42 H 6.657854 0.000000 43 H 7.235624 1.775803 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): 0.3258633 0.0643700 0.0619615 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 2863.8728830342 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 = 2863.8387350694 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000052 -0.000038 0.000030 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 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2164 1804. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2929 1785. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 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 0.000000019 0.000001583 -0.000000818 2 9 -0.000000458 -0.000001657 -0.000000088 3 9 -0.000001322 0.000000495 0.000000021 4 8 0.000000423 0.000000845 -0.000000484 5 1 0.000001296 -0.000000372 -0.000001358 6 7 0.000002548 -0.000001745 0.000002117 7 7 0.000001184 0.000000973 -0.000000002 8 7 0.000000356 0.000001615 0.000001274 9 7 -0.000000819 -0.000000555 -0.000001123 10 7 -0.000000485 -0.000002743 -0.000000697 11 6 -0.000002311 0.000003309 -0.000002362 12 6 -0.000002071 0.000005214 0.000000756 13 6 0.000000624 0.000000365 0.000000691 14 6 0.000003567 0.000004315 -0.000000502 15 6 -0.000002568 -0.000001991 0.000001534 16 6 0.000000499 -0.000001371 -0.000000402 17 6 0.000000059 0.000000328 -0.000000091 18 6 -0.000001015 -0.000001903 0.000000339 19 6 -0.000002048 -0.000001278 0.000000605 20 6 0.000000388 0.000002361 -0.000001237 21 6 -0.000000831 0.000000639 0.000000313 22 6 0.000002312 -0.000000498 0.000000252 23 6 0.000001990 -0.000001227 0.000001429 24 6 -0.000000211 -0.000000438 -0.000000478 25 6 0.000000271 -0.000001335 0.000000150 26 6 0.000000169 -0.000000529 0.000000454 27 6 0.000000922 -0.000001961 -0.000001437 28 6 -0.000000251 -0.000001372 0.000000451 29 6 -0.000000888 -0.000002160 -0.000000315 30 6 -0.000000395 -0.000000094 0.000000373 31 6 -0.000001544 -0.000000337 0.000000954 32 1 0.000001125 0.000001221 -0.000000415 33 1 -0.000000691 0.000002860 -0.000000316 34 1 0.000000337 -0.000000682 0.000000148 35 1 -0.000001691 -0.000000932 0.000000086 36 1 -0.000000291 0.000001475 -0.000000199 37 1 0.000001803 -0.000001476 0.000000201 38 1 0.000001211 -0.000001650 -0.000000223 39 1 0.000000578 -0.000001942 0.000000239 40 1 -0.000001441 -0.000000669 0.000000224 41 1 -0.000000922 -0.000000525 0.000000060 42 1 -0.000000230 0.000002092 -0.000000172 43 1 0.000000801 0.000001754 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005214 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003094 RMS 0.000000600 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= -4.81D-10 DEPred=-6.90D-10 R= 6.97D-01 Trust test= 6.97D-01 RLast= 3.02D-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 --- 0.00168 0.00250 0.00651 0.01065 0.01074 Eigenvalues --- 0.01247 0.01442 0.01515 0.01627 0.01788 Eigenvalues --- 0.01820 0.01879 0.01922 0.02052 0.02087 Eigenvalues --- 0.02101 0.02138 0.02152 0.02163 0.02187 Eigenvalues --- 0.02188 0.02211 0.02216 0.02218 0.02345 Eigenvalues --- 0.02363 0.02426 0.02479 0.02520 0.02609 Eigenvalues --- 0.02769 0.03112 0.03831 0.04393 0.04868 Eigenvalues --- 0.05312 0.05737 0.06457 0.06708 0.06911 Eigenvalues --- 0.07800 0.07939 0.09165 0.09969 0.12114 Eigenvalues --- 0.12966 0.15097 0.15822 0.15895 0.15962 Eigenvalues --- 0.15995 0.16000 0.16003 0.16023 0.16088 Eigenvalues --- 0.16616 0.17466 0.17700 0.20346 0.20888 Eigenvalues --- 0.21985 0.22322 0.22734 0.22926 0.23759 Eigenvalues --- 0.23824 0.24007 0.24205 0.24425 0.24878 Eigenvalues --- 0.24970 0.25002 0.25605 0.25889 0.26516 Eigenvalues --- 0.28989 0.29887 0.30470 0.31226 0.32062 Eigenvalues --- 0.33202 0.34049 0.34359 0.34709 0.34997 Eigenvalues --- 0.35036 0.35112 0.35272 0.35355 0.35397 Eigenvalues --- 0.35430 0.35480 0.35632 0.35720 0.35755 Eigenvalues --- 0.35940 0.35988 0.37065 0.39204 0.40282 Eigenvalues --- 0.41951 0.42548 0.43860 0.45806 0.46304 Eigenvalues --- 0.46670 0.47570 0.47925 0.48519 0.49390 Eigenvalues --- 0.50349 0.50876 0.51208 0.52729 0.53075 Eigenvalues --- 0.54815 0.56334 0.56921 0.57844 0.60423 Eigenvalues --- 0.64354 0.67318 1.28371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.45234126D-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= 1.67594000D-03 Quartic linear search produced a step of -0.23736. Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53829 0.00000 -0.00000 -0.00000 -0.00000 2.53829 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59878 0.00000 -0.00000 0.00001 0.00001 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00001 -0.00001 2.98070 R22 2.77258 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 -0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77288 0.00000 -0.00000 0.00000 0.00000 2.77288 R25 2.99796 -0.00000 -0.00001 0.00002 0.00001 2.99797 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53013 -0.00000 -0.00000 0.00000 -0.00000 2.53012 R32 2.79175 -0.00000 0.00000 -0.00001 -0.00000 2.79174 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79423 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 -0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12390 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92419 -0.00000 -0.00000 -0.00001 -0.00001 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 -0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 -0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97552 -0.00000 0.00000 -0.00001 -0.00001 1.97551 A22 2.00416 -0.00000 -0.00000 -0.00000 -0.00000 2.00416 A23 2.00835 0.00000 0.00000 -0.00000 -0.00000 2.00835 A24 2.11400 0.00000 -0.00000 0.00001 0.00000 2.11401 A25 2.11316 0.00000 -0.00000 0.00001 0.00000 2.11317 A26 2.02374 0.00000 -0.00000 0.00001 0.00001 2.02375 A27 2.16545 -0.00000 -0.00000 -0.00000 -0.00000 2.16545 A28 1.95355 0.00000 -0.00000 0.00000 0.00000 1.95355 A29 2.07612 0.00000 -0.00000 0.00000 0.00000 2.07613 A30 2.09336 -0.00000 0.00001 -0.00002 -0.00001 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08337 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 -0.00000 0.00000 0.00000 2.07542 A36 2.08430 0.00000 -0.00000 -0.00000 -0.00000 2.08429 A37 2.04398 0.00000 -0.00000 0.00001 0.00000 2.04399 A38 2.06021 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00001 -0.00000 2.16550 A40 2.11628 0.00000 0.00001 -0.00001 -0.00000 2.11628 A41 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11067 0.00000 0.00000 0.00000 0.00000 2.11067 A43 2.11009 -0.00000 -0.00000 0.00000 -0.00000 2.11009 A44 2.19299 0.00000 -0.00000 0.00001 0.00001 2.19299 A45 2.02677 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12872 -0.00000 -0.00000 0.00001 0.00001 2.12872 A47 1.92621 0.00000 0.00001 -0.00001 -0.00001 1.92620 A48 1.94700 -0.00000 -0.00000 0.00000 0.00000 1.94700 A49 1.99236 -0.00000 -0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 -0.00000 0.00000 0.00000 2.19513 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 -0.00000 0.00000 0.00000 1.93174 A53 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10232 A54 2.24906 0.00000 -0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 -0.00000 0.00000 0.00000 2.20779 A58 2.11815 -0.00000 -0.00000 0.00000 0.00000 2.11816 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 -0.00000 0.00000 0.00000 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D58 -2.06350 -0.00000 0.00000 0.00001 0.00001 -2.06349 D59 -0.23612 -0.00000 0.00000 0.00000 0.00001 -0.23611 D60 -2.57334 -0.00000 -0.00000 0.00001 0.00001 -2.57333 D61 2.28088 0.00000 0.00001 -0.00001 -0.00000 2.28088 D62 -0.05634 0.00000 0.00001 -0.00001 0.00000 -0.05634 D63 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20707 D65 -0.02919 -0.00000 -0.00000 0.00000 0.00000 -0.02919 D66 2.91800 -0.00000 -0.00000 0.00000 0.00000 2.91800 D67 -2.84926 0.00000 0.00000 0.00000 0.00001 -2.84926 D68 0.46074 -0.00000 0.00000 -0.00000 0.00000 0.46074 D69 0.48317 0.00000 0.00000 0.00000 0.00001 0.48318 D70 -2.49001 -0.00000 0.00000 0.00000 0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00001 -0.00001 -0.25014 D72 2.71190 0.00000 -0.00000 -0.00000 -0.00001 2.71189 D73 2.79404 -0.00000 -0.00001 0.00001 0.00000 2.79404 D74 -0.24743 -0.00000 -0.00001 0.00001 0.00000 -0.24743 D75 -0.05147 -0.00000 0.00001 -0.00006 -0.00005 -0.05152 D76 3.07325 -0.00000 0.00001 -0.00004 -0.00003 3.07322 D77 1.28501 -0.00000 0.00001 -0.00007 -0.00005 1.28495 D78 -1.87345 -0.00000 0.00001 -0.00004 -0.00003 -1.87349 D79 -2.66930 -0.00000 0.00002 -0.00008 -0.00006 -2.66936 D80 0.45542 0.00000 0.00001 -0.00005 -0.00004 0.45538 D81 0.00737 -0.00000 -0.00000 -0.00003 -0.00003 0.00734 D82 3.13882 -0.00000 0.00000 -0.00002 -0.00002 3.13880 D83 -3.12197 -0.00000 0.00000 -0.00001 -0.00001 -3.12198 D84 0.00948 0.00000 0.00000 -0.00000 0.00000 0.00948 D85 -2.95229 -0.00000 0.00002 -0.00006 -0.00004 -2.95233 D86 0.18991 -0.00000 0.00002 -0.00006 -0.00004 0.18987 D87 0.19988 -0.00000 0.00001 -0.00007 -0.00005 0.19983 D88 -2.94111 -0.00000 0.00001 -0.00007 -0.00005 -2.94116 D89 -3.13199 -0.00000 -0.00000 -0.00000 -0.00000 -3.13199 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 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13399 -0.00000 0.00000 -0.00000 0.00000 3.13399 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 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12473 0.00000 -0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.288286D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726990 5.241184 7.313464 2 9 0 -1.081504 8.017349 3.887096 3 9 0 3.942295 9.708323 4.065634 4 8 0 3.113846 5.632775 4.849551 5 1 0 3.282203 5.418398 3.910290 6 7 0 5.206535 7.486654 0.927393 7 7 0 4.349677 6.048975 2.434219 8 7 0 4.957390 7.084135 3.062005 9 7 0 2.067133 7.504692 8.473845 10 7 0 -0.540441 9.411029 15.373875 11 6 0 4.523191 6.339363 1.157342 12 6 0 5.457199 7.928512 2.149148 13 6 0 4.960826 7.154110 4.513255 14 6 0 3.562581 6.916557 5.053918 15 6 0 2.450253 8.030551 4.955553 16 6 0 1.092351 7.559695 4.617242 17 6 0 0.152995 8.435693 4.211453 18 6 0 0.395599 9.854269 4.353989 19 6 0 1.685314 10.264661 4.333382 20 6 0 2.693435 9.394660 4.472673 21 6 0 3.119446 7.537934 6.306981 22 6 0 2.338150 6.871753 7.369183 23 6 0 1.066753 5.465497 8.879430 24 6 0 1.345921 6.720229 9.346053 25 6 0 0.942434 7.281831 10.649962 26 6 0 0.409434 6.470473 11.659579 27 6 0 0.024310 7.012929 12.874901 28 6 0 0.174585 8.386451 13.099257 29 6 0 0.712605 9.206909 12.101730 30 6 0 1.092121 8.653166 10.889128 31 6 0 -0.220758 8.953054 14.357236 32 1 0 4.143855 5.700272 0.373386 33 1 0 5.982885 8.833382 2.414278 34 1 0 0.856066 6.508128 4.713195 35 1 0 -0.443158 10.491969 4.628357 36 1 0 3.765328 8.310187 6.711910 37 1 0 0.508634 4.673531 9.356824 38 1 0 0.301405 5.402455 11.506979 39 1 0 -0.386076 6.377496 13.651233 40 1 0 0.829648 10.270156 12.277691 41 1 0 1.509140 9.282341 10.112088 42 1 0 5.360617 8.120195 4.807197 43 1 0 5.603783 6.364071 4.909096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228262 0.000000 3 F 5.950740 5.303756 0.000000 4 O 2.854397 4.920719 4.232133 0.000000 5 H 3.745889 5.079077 4.343191 0.978015 0.000000 6 N 7.611260 6.970001 4.047552 4.816590 4.108334 7 N 5.598040 5.956767 4.027196 2.744874 1.927671 8 N 5.648616 6.166028 2.987315 2.949648 2.510083 9 N 2.566252 5.587038 5.273002 4.211317 5.162853 10 N 9.354094 11.583660 12.167976 11.763946 12.726645 11 C 6.850006 6.455989 4.488373 4.014714 3.157048 12 C 6.914214 6.766313 3.022512 4.248987 3.759375 13 C 4.685953 6.135716 2.785996 2.416380 2.488782 14 C 3.358841 4.913323 2.985775 1.375218 1.905512 15 C 3.723363 3.689862 2.415173 2.490166 2.933949 16 C 3.612185 2.338419 3.611517 2.802398 3.143308 17 C 4.722798 1.343208 3.999955 4.126761 4.357374 18 C 5.640182 2.402935 3.561391 5.045341 5.310960 19 C 5.841057 3.592334 2.339907 4.874577 5.120090 20 C 5.124010 4.060794 1.350450 3.804020 4.058766 21 C 2.868275 4.871720 3.226656 2.398701 3.203599 22 C 1.742233 5.013118 4.640350 2.912957 3.868775 23 C 1.714199 6.004195 7.031568 4.523107 5.440845 24 C 2.542480 6.113519 6.599446 4.952438 5.915358 25 C 3.988983 7.097440 7.631540 6.409304 7.373606 26 C 4.704872 8.063944 8.979575 7.375097 8.331334 27 C 6.080114 9.111109 10.010941 8.709552 9.670607 28 C 6.765949 9.304725 9.876707 9.180394 10.144148 29 C 6.299479 8.492001 8.675318 8.434126 9.383780 30 C 4.982976 7.359167 7.469733 7.048874 7.997772 31 C 8.196733 10.547049 11.127377 10.608483 11.571655 32 H 7.363198 6.709648 5.453237 4.593640 3.651245 33 H 7.417450 7.262279 2.767039 4.940226 4.603678 34 H 3.020771 2.591209 4.492816 2.425368 2.778185 35 H 6.284114 2.660958 4.490318 6.026025 6.335223 36 H 3.733024 5.617572 2.998146 3.325860 4.055234 37 H 2.445800 6.605117 8.070678 5.293655 6.157292 38 H 4.432141 8.173905 9.336499 7.230783 8.160582 39 H 6.776693 9.925276 11.032358 9.501246 10.452852 40 H 7.123154 8.895488 8.800120 9.049869 9.978375 41 H 4.920437 6.860186 6.531562 6.602174 7.519049 42 H 5.270040 6.508309 2.254707 3.352168 3.524762 43 H 4.698019 6.962102 3.828315 2.595789 2.698451 6 7 8 9 10 6 N 0.000000 7 N 2.252033 0.000000 8 N 2.186473 1.354617 0.000000 9 N 8.173439 6.618626 6.149672 0.000000 10 N 15.666264 14.235567 13.682936 7.618660 0.000000 11 C 1.355032 1.320926 2.090683 7.805218 15.400822 12 C 1.323162 2.200120 1.340182 7.188460 14.596676 13 C 3.609621 2.432533 1.452940 4.917585 12.381870 14 C 4.478371 2.869676 2.437477 3.778646 11.382385 15 C 4.911108 3.727141 3.281305 3.577945 10.926638 16 C 5.526919 4.202147 4.193262 3.978267 11.036241 17 C 6.101147 5.144621 5.121538 4.764312 11.226389 18 C 6.363353 5.813821 5.491157 5.028693 11.068448 19 C 5.631792 5.336446 4.736943 4.990656 11.294918 20 C 4.746069 4.253474 3.529023 4.469185 11.370771 21 C 5.770489 4.327673 3.756839 2.409101 9.955492 22 C 7.078305 5.392317 5.045524 1.301668 8.877460 23 C 9.190091 7.256637 7.183278 2.307288 7.767118 24 C 9.293309 7.566147 7.257024 1.377053 6.865378 25 C 10.618515 8.979291 8.586969 2.459695 5.389598 26 C 11.799348 10.040440 9.745704 3.737174 4.831680 27 C 13.031609 11.342216 10.983318 4.876910 3.509231 28 C 13.201683 11.689236 11.194538 5.074808 2.595170 29 C 12.166367 10.801000 10.209848 4.230110 3.509805 30 C 10.840909 9.427564 8.869386 2.846617 4.832450 31 C 14.559070 13.095071 12.565362 6.476611 1.159954 32 H 2.151133 2.100235 3.131388 8.554890 16.147044 33 H 2.151099 3.228110 2.128628 7.335999 14.520283 34 H 5.849478 4.196412 4.458596 4.074593 11.136749 35 H 7.392434 6.893889 6.575158 5.478427 10.800188 36 H 6.017967 4.873724 4.030635 2.576258 9.735561 37 H 10.051828 8.035416 8.076335 3.350230 7.729771 38 H 11.846174 9.955977 9.788965 4.091100 5.632962 39 H 13.942871 12.180176 11.882075 5.839020 3.491941 40 H 12.479355 11.273993 10.588572 4.862962 3.493079 41 H 10.062497 8.801873 8.150227 2.480974 5.648341 42 H 3.934208 3.308017 2.069228 4.966910 12.171419 43 H 4.155954 2.792325 2.085200 5.149403 12.511876 11 12 13 14 15 11 C 0.000000 12 C 2.093190 0.000000 13 C 3.481018 2.536747 0.000000 14 C 4.054532 3.612661 1.517840 0.000000 15 C 4.645814 4.114370 2.695691 1.577319 0.000000 16 C 5.023025 5.027863 3.891068 2.589662 1.476502 17 C 5.728944 5.713573 4.984855 3.826591 2.448514 18 C 6.293658 5.847193 5.306366 4.376052 2.812371 19 C 5.792127 4.945259 4.520714 3.905523 2.442022 20 C 4.865621 3.897018 3.187911 2.689658 1.467346 21 C 5.470453 4.785939 2.599126 1.467189 1.586458 22 C 6.606422 6.172032 3.887735 2.619483 2.679738 23 C 8.505366 8.404710 6.089229 4.792627 4.887780 24 C 8.791762 8.376037 6.050763 4.834723 4.713066 25 C 10.189205 9.647027 7.336413 6.189854 5.938047 26 C 11.279945 10.865270 8.500145 7.333217 7.179328 27 C 12.569599 12.058041 9.711141 8.584662 8.344869 28 C 12.872850 12.166372 9.906877 8.852490 8.463171 29 C 11.938300 11.099520 8.935676 7.939756 7.447891 30 C 10.575139 9.796238 7.606958 6.570286 6.118781 31 C 14.267923 13.502825 11.268939 10.247570 9.817177 32 H 1.080241 3.137396 4.463138 4.870792 5.412461 33 H 3.151306 1.079551 2.875807 4.061994 4.425167 34 H 5.110810 5.455479 4.160087 2.758284 2.217644 35 H 7.345522 6.894345 6.352763 5.386151 3.812802 36 H 5.942367 4.881281 2.756776 2.175373 2.211880 37 H 9.280257 9.329190 7.031034 5.733476 5.866060 38 H 11.216785 10.978715 8.584328 7.387135 7.378729 39 H 13.423847 12.994132 10.615797 9.476091 9.294741 40 H 12.359431 11.379143 9.330747 8.420121 7.826615 41 H 9.896115 8.990463 6.913062 5.949675 5.389112 42 H 4.146575 2.666701 1.086073 2.177740 2.915521 43 H 3.904349 3.175889 1.092815 2.119603 3.567080 16 17 18 19 20 16 C 0.000000 17 C 1.347006 0.000000 18 C 2.412433 1.446212 0.000000 19 C 2.783706 2.389140 1.353592 0.000000 20 C 2.439563 2.727946 2.346354 1.338884 0.000000 21 C 2.639091 3.741262 4.074178 3.658806 2.644542 22 C 3.098138 4.146332 4.664794 4.599360 3.857598 23 C 4.748955 5.607766 6.339668 6.639364 6.124045 24 C 4.809434 5.543465 5.970429 6.148581 5.719983 25 C 6.040976 6.588551 6.823177 7.024836 6.759360 26 C 7.158721 7.707297 8.051205 8.348466 8.088210 27 C 8.344375 8.780442 8.989828 9.289254 9.132049 28 C 8.571488 8.887967 8.870347 9.091234 9.043177 29 C 7.673010 7.947604 7.781199 7.900141 7.884253 30 C 6.366493 6.746895 6.681005 6.776916 6.654691 31 C 9.926389 10.165838 10.062656 10.287423 10.314656 32 H 5.547922 6.175779 6.866609 6.523775 5.705820 33 H 5.512953 6.113560 6.001871 4.919414 3.920779 34 H 1.082050 2.112241 3.396722 3.865676 3.430138 35 H 3.310006 2.181165 1.088784 2.160803 3.326641 36 H 3.477884 4.395110 4.393070 3.715350 2.709100 37 H 5.579812 6.383979 7.202859 7.607908 7.135639 38 H 7.262766 7.902359 8.425722 8.775919 8.434511 39 H 9.230186 9.676581 9.956793 10.306457 10.140643 40 H 8.130073 8.299838 7.946472 7.990259 8.072082 41 H 5.773608 6.113382 5.892604 5.864250 5.763520 42 H 4.309099 5.251074 5.278619 4.281482 2.974900 43 H 4.676292 5.872768 6.294029 5.558817 4.224342 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889221 2.423809 0.000000 24 C 3.612477 2.217090 1.367488 0.000000 25 C 4.864818 3.588829 2.539548 1.475933 0.000000 26 C 6.093762 4.721066 3.028411 2.508344 1.400613 27 C 7.279634 5.973836 4.409651 3.779564 2.421903 28 C 7.451658 6.309443 5.209115 4.270231 2.794428 29 C 6.492878 5.521987 4.950435 3.765425 2.422061 30 C 5.133211 4.137152 3.768390 2.486311 1.400059 31 C 8.829843 7.727399 6.620204 5.705432 4.229644 32 H 6.295551 7.319435 9.048562 9.453967 10.879266 33 H 5.003060 6.456251 8.792565 8.603276 9.779568 34 H 2.953564 3.063180 4.299882 4.663509 5.987593 35 H 4.923032 5.324826 6.754027 6.299483 6.963087 36 H 1.085130 2.130244 4.480258 3.914103 4.953231 37 H 4.931803 3.482818 1.080097 2.211365 2.943402 38 H 6.288212 4.840302 2.737471 2.738092 2.162742 39 H 8.220300 6.865118 5.070755 4.653156 3.404466 40 H 6.953962 6.157773 5.889749 4.632820 3.404748 41 H 4.484961 3.744558 4.035276 2.679155 2.147674 42 H 2.758846 4.154238 6.485968 6.219236 7.372998 43 H 3.082851 4.119967 6.095542 6.159774 7.451711 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408070 1.399815 0.000000 29 C 2.788457 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386026 0.000000 31 C 3.719906 2.453866 1.435216 2.454164 3.720398 32 H 11.912903 13.228061 13.598473 12.713144 11.340789 33 H 11.050895 12.175521 12.169835 11.034586 9.786477 34 H 6.960829 8.219494 8.620821 7.867302 6.542098 35 H 8.144779 8.962574 8.750484 7.670624 6.703397 36 H 6.255077 7.325336 7.327855 6.258864 4.971199 37 H 2.922588 4.252555 5.282345 5.303549 4.304173 38 H 1.084260 2.131107 3.384622 3.872556 3.402072 39 H 2.146664 1.083920 2.157526 3.407879 3.872075 40 H 3.872496 3.408043 2.156947 1.084045 2.147477 41 H 3.392740 3.871445 3.392173 2.144489 1.083309 42 H 8.613416 9.736019 9.783869 8.717521 7.449430 43 H 8.518310 9.747081 10.032196 9.150920 7.832996 31 32 33 34 35 31 C 0.000000 32 H 15.005949 0.000000 33 H 13.458594 4.166972 0.000000 34 H 10.007234 5.504192 6.080798 0.000000 35 H 9.852351 7.880725 6.996219 4.191202 0.000000 36 H 8.645991 6.865262 4.864251 3.963091 5.178101 37 H 6.621967 9.745316 9.770912 5.004972 7.557680 38 H 4.582944 11.781766 11.257340 6.905481 8.589120 39 H 2.675681 14.045645 13.147783 9.024883 9.916877 40 H 2.676307 13.174987 11.220833 8.448381 7.757677 41 H 4.595896 10.705851 8.914720 6.104982 5.945248 42 H 11.092730 5.195692 2.573308 4.785246 6.272248 43 H 11.397169 4.810892 3.530628 4.753940 7.326926 36 37 38 39 40 36 H 0.000000 37 H 5.552197 0.000000 38 H 6.591385 2.279790 0.000000 39 H 8.314063 4.705949 2.453805 0.000000 40 H 6.590722 6.321133 4.956566 4.303185 0.000000 41 H 4.194839 4.776250 4.296262 4.955353 2.475344 42 H 2.491782 7.491351 8.824331 10.690110 8.997794 43 H 3.227603 6.971423 8.518919 10.597337 9.609686 41 42 43 41 H 0.000000 42 H 6.657802 0.000000 43 H 7.235573 1.775805 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): 0.3258629 0.0643698 0.0619616 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 2863.8740066500 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 = 2863.8398586419 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000014 -0.000004 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 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2680 631. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2406 2023. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000003088 0.000000573 0.000000629 2 9 -0.000000612 -0.000001533 -0.000000200 3 9 -0.000001594 0.000001154 0.000000183 4 8 0.000000420 0.000000929 0.000001223 5 1 0.000001072 0.000000576 -0.000001066 6 7 -0.000001898 0.000001207 0.000001363 7 7 0.000001148 0.000001847 -0.000000757 8 7 -0.000000478 0.000002162 0.000000877 9 7 0.000000521 -0.000000384 -0.000000463 10 7 -0.000000613 -0.000002416 0.000000027 11 6 0.000001451 0.000001381 -0.000002433 12 6 0.000001373 0.000002428 0.000000178 13 6 0.000000736 0.000001420 0.000000780 14 6 0.000002388 0.000001241 0.000000219 15 6 -0.000001780 -0.000000175 0.000001875 16 6 0.000000577 -0.000001262 -0.000000414 17 6 0.000000025 -0.000000252 0.000000251 18 6 -0.000001380 -0.000000835 0.000000090 19 6 -0.000001663 -0.000001382 0.000000800 20 6 -0.000000147 0.000001259 -0.000001170 21 6 -0.000001032 0.000001286 -0.000001891 22 6 -0.000000234 0.000000247 -0.000000686 23 6 -0.000000752 -0.000000730 0.000000413 24 6 0.000001031 -0.000001294 -0.000000029 25 6 0.000000340 -0.000001633 0.000000154 26 6 0.000000045 -0.000001179 0.000000772 27 6 0.000000696 -0.000002770 -0.000001126 28 6 -0.000000202 -0.000001052 0.000000628 29 6 -0.000000661 -0.000001444 -0.000000680 30 6 -0.000000443 0.000000621 0.000000560 31 6 -0.000001331 -0.000000955 -0.000000322 32 1 0.000000901 0.000001400 -0.000000060 33 1 -0.000000642 0.000002361 -0.000000134 34 1 0.000000460 -0.000000494 0.000000213 35 1 -0.000001810 -0.000001261 -0.000000030 36 1 -0.000000284 0.000000734 0.000000055 37 1 0.000001597 -0.000001140 -0.000000060 38 1 0.000001177 -0.000001299 -0.000000108 39 1 0.000000691 -0.000001913 0.000000015 40 1 -0.000001431 -0.000000821 0.000000112 41 1 -0.000001018 -0.000000555 0.000000317 42 1 -0.000000218 0.000001751 -0.000000039 43 1 0.000000484 0.000002203 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001398 RMS 0.000000398 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= -2.32D-10 DEPred=-3.29D-10 R= 7.05D-01 Trust test= 7.05D-01 RLast= 1.92D-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 0.00251 0.00574 0.01060 0.01071 Eigenvalues --- 0.01228 0.01463 0.01530 0.01638 0.01787 Eigenvalues --- 0.01829 0.01878 0.01920 0.02043 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02184 0.02187 Eigenvalues --- 0.02203 0.02214 0.02217 0.02235 0.02358 Eigenvalues --- 0.02410 0.02430 0.02479 0.02529 0.02594 Eigenvalues --- 0.02853 0.03191 0.04120 0.04538 0.05312 Eigenvalues --- 0.05688 0.05812 0.06509 0.06675 0.07119 Eigenvalues --- 0.07912 0.07996 0.09163 0.09924 0.12136 Eigenvalues --- 0.12993 0.15117 0.15753 0.15883 0.15961 Eigenvalues --- 0.15996 0.16000 0.16004 0.16036 0.16104 Eigenvalues --- 0.16565 0.17494 0.17778 0.20242 0.20891 Eigenvalues --- 0.21967 0.22212 0.22834 0.22915 0.23813 Eigenvalues --- 0.23840 0.24021 0.24202 0.24524 0.24872 Eigenvalues --- 0.24980 0.25004 0.25668 0.25896 0.27059 Eigenvalues --- 0.28895 0.29946 0.30759 0.31259 0.32040 Eigenvalues --- 0.33089 0.33216 0.34384 0.34720 0.34972 Eigenvalues --- 0.35029 0.35121 0.35246 0.35366 0.35389 Eigenvalues --- 0.35422 0.35451 0.35654 0.35698 0.35761 Eigenvalues --- 0.35943 0.35982 0.36330 0.39782 0.40302 Eigenvalues --- 0.41949 0.42544 0.43903 0.45801 0.46531 Eigenvalues --- 0.46675 0.47758 0.47960 0.48705 0.49457 Eigenvalues --- 0.50353 0.51192 0.51268 0.52856 0.53377 Eigenvalues --- 0.55334 0.56638 0.56990 0.57908 0.60338 Eigenvalues --- 0.64322 0.67045 1.28249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.30667877D-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= 1.68791619D-03 Quartic linear search produced a step of -0.22357. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98070 0.00000 0.00000 0.00000 0.00001 2.98071 R22 2.77259 -0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79018 R24 2.77288 0.00000 -0.00000 0.00000 0.00000 2.77288 R25 2.99797 -0.00000 -0.00000 -0.00001 -0.00001 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 -0.00000 -0.00000 2.58418 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 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04896 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71217 -0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 -0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 -0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 -0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 -0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00416 -0.00000 0.00000 -0.00000 -0.00000 2.00416 A23 2.00835 -0.00000 0.00000 -0.00000 -0.00000 2.00835 A24 2.11401 0.00000 -0.00000 0.00001 0.00001 2.11401 A25 2.11317 0.00000 -0.00000 0.00000 0.00000 2.11317 A26 2.02375 0.00000 -0.00000 -0.00000 -0.00000 2.02374 A27 2.16545 -0.00000 0.00000 -0.00001 -0.00000 2.16544 A28 1.95355 -0.00000 -0.00000 -0.00000 -0.00000 1.95355 A29 2.07613 0.00000 -0.00000 0.00000 0.00000 2.07613 A30 2.09335 0.00000 0.00000 0.00000 0.00001 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08338 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 A35 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 A36 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A37 2.04399 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 0.00000 -0.00000 0.00000 0.00000 2.06022 A39 2.16550 0.00000 0.00000 0.00000 0.00000 2.16550 A40 2.11628 0.00000 0.00000 0.00000 0.00000 2.11628 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11067 0.00000 -0.00000 0.00000 0.00000 2.11068 A43 2.11009 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12872 -0.00000 -0.00000 0.00000 0.00000 2.12872 A47 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 -0.00000 0.00000 0.00000 1.94700 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 -0.00000 -0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 0.00000 -0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 -0.00000 -0.00000 -0.00000 -0.00000 2.20778 A58 2.11816 -0.00000 -0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 -0.00000 0.00000 -0.00000 2.10747 A62 2.10258 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0.00001 -0.00000 0.00000 3.07323 D77 1.28495 0.00000 0.00001 0.00001 0.00002 1.28497 D78 -1.87349 -0.00000 0.00001 0.00000 0.00001 -1.87348 D79 -2.66936 0.00000 0.00001 0.00001 0.00003 -2.66933 D80 0.45538 0.00000 0.00001 0.00000 0.00001 0.45540 D81 0.00734 0.00000 0.00001 0.00001 0.00001 0.00736 D82 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D83 -3.12198 -0.00000 0.00000 -0.00000 -0.00000 -3.12198 D84 0.00948 -0.00000 -0.00000 -0.00000 -0.00000 0.00947 D85 -2.95233 -0.00000 0.00001 -0.00001 -0.00000 -2.95233 D86 0.18987 -0.00000 0.00001 -0.00001 -0.00000 0.18987 D87 0.19983 -0.00000 0.00001 -0.00001 -0.00000 0.19983 D88 -2.94116 -0.00000 0.00001 -0.00001 0.00000 -2.94116 D89 -3.13199 -0.00000 0.00000 0.00000 0.00000 -3.13199 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 -3.12037 -0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 -0.00000 -0.00000 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0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.090669D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727016 5.241179 7.313480 2 9 0 -1.081499 8.017345 3.887073 3 9 0 3.942300 9.708318 4.065631 4 8 0 3.113836 5.632775 4.849558 5 1 0 3.282179 5.418399 3.910293 6 7 0 5.206543 7.486665 0.927400 7 7 0 4.349646 6.048997 2.434211 8 7 0 4.957387 7.084134 3.062009 9 7 0 2.067127 7.504698 8.473845 10 7 0 -0.540447 9.411019 15.373882 11 6 0 4.523170 6.339390 1.157336 12 6 0 5.457224 7.928503 2.149159 13 6 0 4.960825 7.154098 4.513259 14 6 0 3.562578 6.916555 5.053922 15 6 0 2.450250 8.030554 4.955557 16 6 0 1.092349 7.559696 4.617242 17 6 0 0.152998 8.435691 4.211434 18 6 0 0.395601 9.854268 4.353957 19 6 0 1.685317 10.264655 4.333357 20 6 0 2.693437 9.394658 4.472663 21 6 0 3.119442 7.537939 6.306981 22 6 0 2.338150 6.871757 7.369187 23 6 0 1.066765 5.465495 8.879441 24 6 0 1.345925 6.720230 9.346058 25 6 0 0.942436 7.281832 10.649966 26 6 0 0.409446 6.470472 11.659586 27 6 0 0.024319 7.012926 12.874907 28 6 0 0.174582 8.386451 13.099261 29 6 0 0.712594 9.206911 12.101730 30 6 0 1.092112 8.653169 10.889129 31 6 0 -0.220766 8.953053 14.357238 32 1 0 4.143814 5.700318 0.373373 33 1 0 5.982936 8.833357 2.414295 34 1 0 0.856059 6.508131 4.713211 35 1 0 -0.443157 10.491972 4.628312 36 1 0 3.765330 8.310188 6.711909 37 1 0 0.508655 4.673525 9.356839 38 1 0 0.301426 5.402452 11.506989 39 1 0 -0.386059 6.377491 13.651242 40 1 0 0.829626 10.270160 12.277689 41 1 0 1.509126 9.282346 10.112087 42 1 0 5.360628 8.120176 4.807207 43 1 0 5.603772 6.364048 4.909095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228300 0.000000 3 F 5.950742 5.303756 0.000000 4 O 2.854388 4.920710 4.232132 0.000000 5 H 3.745881 5.079050 4.343189 0.978016 0.000000 6 N 7.611264 6.969991 4.047536 4.816602 4.108351 7 N 5.598038 5.956723 4.027169 2.744881 1.927682 8 N 5.648610 6.166017 2.987307 2.949654 2.510096 9 N 2.566250 5.587051 5.273004 4.211313 5.162848 10 N 9.354092 11.583689 12.167989 11.763941 12.726639 11 C 6.850011 6.455952 4.488347 4.014727 3.157064 12 C 6.914215 6.766324 3.022516 4.248998 3.759393 13 C 4.685938 6.135714 2.786001 2.416379 2.488788 14 C 3.358835 4.913321 2.985774 1.375218 1.905513 15 C 3.723370 3.689863 2.415175 2.490166 2.933945 16 C 3.612205 2.338420 3.611519 2.802392 3.143292 17 C 4.722831 1.343208 3.999956 4.126754 4.357351 18 C 5.640215 2.402934 3.561391 5.045336 5.310941 19 C 5.841077 3.592331 2.339906 4.874571 5.120073 20 C 5.124022 4.060795 1.350450 3.804017 4.058757 21 C 2.868274 4.871724 3.226653 2.398700 3.203598 22 C 1.742232 5.013131 4.640351 2.912953 3.868770 23 C 1.714200 6.004225 7.031573 4.523100 5.440837 24 C 2.542478 6.113544 6.599450 4.952432 5.915351 25 C 3.988981 7.097466 7.631546 6.409298 7.373600 26 C 4.704868 8.063975 8.979580 7.375089 8.331326 27 C 6.080110 9.111139 10.010947 8.709544 9.670598 28 C 6.765947 9.304751 9.876715 9.180389 10.144142 29 C 6.299478 8.492022 8.675328 8.434122 9.383775 30 C 4.982976 7.359188 7.469742 7.048870 7.997767 31 C 8.196730 10.547074 11.127386 10.608477 11.571649 32 H 7.363206 6.709590 5.453204 4.593653 3.651259 33 H 7.417453 7.262314 2.767068 4.940239 4.603698 34 H 3.020784 2.591209 4.492821 2.425365 2.778174 35 H 6.284155 2.660958 4.490318 6.026022 6.335205 36 H 3.733019 5.617581 2.998145 3.325859 4.055235 37 H 2.445802 6.605154 8.070684 5.293648 6.157283 38 H 4.432136 8.173938 9.336501 7.230773 8.160571 39 H 6.776689 9.925309 11.032363 9.501237 10.452842 40 H 7.123154 8.895505 8.800131 9.049866 9.978372 41 H 4.920438 6.860202 6.531572 6.602172 7.519046 42 H 5.270024 6.508319 2.254725 3.352168 3.524769 43 H 4.697993 6.962095 3.828323 2.595782 2.698453 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186473 1.354617 0.000000 9 N 8.173439 6.618621 6.149671 0.000000 10 N 15.666266 14.235564 13.682938 7.618662 0.000000 11 C 1.355031 1.320927 2.090685 7.805216 15.400821 12 C 1.323162 2.200120 1.340183 7.188465 14.596685 13 C 3.609621 2.432536 1.452940 4.917586 12.381874 14 C 4.478373 2.869672 2.437477 3.778646 11.382387 15 C 4.911112 3.727126 3.281307 3.577940 10.926639 16 C 5.526922 4.202121 4.193260 3.978266 11.036246 17 C 6.101135 5.144579 5.121527 4.764324 11.226414 18 C 6.363333 5.813776 5.491145 5.028713 11.068487 19 C 5.631768 5.336402 4.736929 4.990670 11.294950 20 C 4.746054 4.253442 3.529014 4.469192 11.370789 21 C 5.770486 4.327667 3.756837 2.409102 9.955496 22 C 7.078306 5.392313 5.045522 1.301667 8.877461 23 C 9.190095 7.256636 7.183276 2.307289 7.767114 24 C 9.293309 7.566144 7.257022 1.377054 6.865377 25 C 10.618515 8.979288 8.586968 2.459695 5.389597 26 C 11.799348 10.040437 9.745701 3.737175 4.831678 27 C 13.031608 11.342211 10.983315 4.876910 3.509228 28 C 13.201683 11.689232 11.194538 5.074808 2.595170 29 C 12.166367 10.800996 10.209849 4.230111 3.509807 30 C 10.840910 9.427560 8.869388 2.846618 4.832452 31 C 14.559070 13.095067 12.565363 6.476611 1.159954 32 H 2.151133 2.100237 3.131390 8.554885 16.147039 33 H 2.151098 3.228110 2.128630 7.336011 14.520300 34 H 5.849496 4.196403 4.458603 4.074580 11.136736 35 H 7.392411 6.893843 6.575146 5.478454 10.800241 36 H 6.017959 4.873717 4.030631 2.576263 9.735570 37 H 10.051833 8.035416 8.076332 3.350231 7.729765 38 H 11.846173 9.955973 9.788959 4.091100 5.632959 39 H 13.942870 12.180173 11.882072 5.839020 3.491936 40 H 12.479355 11.273989 10.588576 4.862963 3.493084 41 H 10.062497 8.801869 8.150231 2.480975 5.648344 42 H 3.934207 3.308017 2.069228 4.966910 12.171424 43 H 4.155954 2.792336 2.085201 5.149406 12.511883 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481021 2.536747 0.000000 14 C 4.054533 3.612668 1.517840 0.000000 15 C 4.645807 4.114387 2.695698 1.577321 0.000000 16 C 5.023010 5.027881 3.891070 2.589662 1.476502 17 C 5.728909 5.713583 4.984855 3.826590 2.448514 18 C 6.293614 5.847199 5.306370 4.376054 2.812372 19 C 5.792083 4.945262 4.520717 3.905521 2.442020 20 C 4.865591 3.897025 3.187916 2.689658 1.467347 21 C 5.470449 4.785943 2.599127 1.467189 1.586453 22 C 6.606422 6.172036 3.887732 2.619481 2.679735 23 C 8.505371 8.404715 6.089222 4.792625 4.887783 24 C 8.791763 8.376041 6.050759 4.834721 4.713065 25 C 10.189204 9.647032 7.336412 6.189853 5.938045 26 C 11.279945 10.865272 8.500140 7.333214 7.179327 27 C 12.569598 12.058044 9.711137 8.584660 8.344867 28 C 12.872849 12.166378 9.906878 8.852490 8.463169 29 C 11.938297 11.099528 8.935681 7.939757 7.447889 30 C 10.575137 9.796245 7.606962 6.570287 6.118779 31 C 14.267921 13.502832 11.268941 10.247571 9.817175 32 H 1.080241 3.137398 4.463142 4.870790 5.412446 33 H 3.151306 1.079551 2.875808 4.062006 4.425198 34 H 5.110814 5.455505 4.160091 2.758285 2.217645 35 H 7.345476 6.894351 6.352768 5.386154 3.812803 36 H 5.942360 4.881278 2.756776 2.175372 2.211878 37 H 9.280263 9.329194 7.031025 5.733474 5.866064 38 H 11.216786 10.978714 8.584318 7.387130 7.378727 39 H 13.423847 12.994134 10.615791 9.476088 9.294740 40 H 12.359428 11.379154 9.330756 8.420125 7.826613 41 H 9.896112 8.990473 6.913071 5.949678 5.389109 42 H 4.146576 2.666700 1.086073 2.177741 2.915534 43 H 3.904357 3.175884 1.092815 2.119602 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412433 1.446212 0.000000 19 C 2.783703 2.389137 1.353591 0.000000 20 C 2.439564 2.727946 2.346355 1.338883 0.000000 21 C 2.639090 3.741266 4.074186 3.658810 2.644544 22 C 3.098141 4.146345 4.664812 4.599370 3.857604 23 C 4.748965 5.607791 6.339700 6.639384 6.124058 24 C 4.809439 5.543487 5.970459 6.148602 5.719994 25 C 6.040980 6.588574 6.823210 7.024860 6.759373 26 C 7.158727 7.707322 8.051241 8.348491 8.088223 27 C 8.344380 8.780466 8.989865 9.289281 9.132062 28 C 8.571491 8.887989 8.870382 9.091261 9.043191 29 C 7.673010 7.947622 7.781230 7.900166 7.884267 30 C 6.366494 6.746914 6.681036 6.776940 6.654704 31 C 9.926391 10.165859 10.062690 10.287450 10.314670 32 H 5.547896 6.175726 6.866545 6.523715 5.705779 33 H 5.512987 6.113594 6.001905 4.919446 3.920809 34 H 1.082050 2.112241 3.396721 3.865673 3.430140 35 H 3.310006 2.181165 1.088785 2.160803 3.326642 36 H 3.477887 4.395119 4.393085 3.715361 2.709106 37 H 5.579826 6.384009 7.202895 7.607932 7.135653 38 H 7.262773 7.902385 8.425758 8.775942 8.434523 39 H 9.230192 9.676608 9.956831 10.306484 10.140656 40 H 8.130073 8.299854 7.946501 7.990284 8.072096 41 H 5.773608 6.113396 5.892631 5.864273 5.763533 42 H 4.309109 5.251086 5.278636 4.281499 2.974917 43 H 4.676290 5.872765 6.294033 5.558822 4.224348 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889223 2.423811 0.000000 24 C 3.612478 2.217091 1.367488 0.000000 25 C 4.864819 3.588829 2.539547 1.475933 0.000000 26 C 6.093763 4.721065 3.028408 2.508343 1.400613 27 C 7.279635 5.973835 4.409648 3.779562 2.421903 28 C 7.451660 6.309443 5.209113 4.270230 2.794427 29 C 6.492881 5.521987 4.950433 3.765424 2.422060 30 C 5.133214 4.137153 3.768390 2.486311 1.400060 31 C 8.829846 7.727399 6.620201 5.705431 4.229643 32 H 6.295545 7.319433 9.048566 9.453966 10.879263 33 H 5.003070 6.456260 8.792573 8.603285 9.779578 34 H 2.953559 3.063172 4.299879 4.663500 5.987582 35 H 4.923043 5.324849 6.754068 6.299522 6.963131 36 H 1.085130 2.130244 4.480260 3.914106 4.953236 37 H 4.931805 3.482820 1.080098 2.211366 2.943401 38 H 6.288211 4.840300 2.737467 2.738090 2.162742 39 H 8.220301 6.865117 5.070752 4.653155 3.404466 40 H 6.953966 6.157774 5.889748 4.632820 3.404748 41 H 4.484965 3.744559 4.035277 2.679156 2.147675 42 H 2.758846 4.154234 6.485960 6.219232 7.372996 43 H 3.082855 4.119965 6.095529 6.159770 7.451710 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408070 1.399815 0.000000 29 C 2.788457 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454164 3.720398 32 H 11.912902 13.228058 13.598467 12.713136 11.340782 33 H 11.050902 12.175529 12.169848 11.034603 9.786493 34 H 6.960820 8.219483 8.620808 7.867288 6.542085 35 H 8.144827 8.962624 8.750531 7.670666 6.703438 36 H 6.255080 7.325340 7.327861 6.258873 4.971207 37 H 2.922585 4.252550 5.282342 5.303547 4.304173 38 H 1.084260 2.131107 3.384622 3.872556 3.402073 39 H 2.146664 1.083920 2.157526 3.407880 3.872076 40 H 3.872497 3.408043 2.156947 1.084046 2.147476 41 H 3.392740 3.871446 3.392173 2.144489 1.083309 42 H 8.613409 9.736014 9.783870 8.717527 7.449435 43 H 8.518303 9.747077 10.032200 9.150929 7.833004 31 32 33 34 35 31 C 0.000000 32 H 15.005943 0.000000 33 H 13.458608 4.166972 0.000000 34 H 10.007220 5.504188 6.080835 0.000000 35 H 9.852397 7.880657 6.996252 4.191200 0.000000 36 H 8.645999 6.865253 4.864254 3.963088 5.178119 37 H 6.621964 9.745324 9.770919 5.004972 7.557727 38 H 4.582944 11.781768 11.257342 6.905473 8.589168 39 H 2.675682 14.045644 13.147789 9.024873 9.916929 40 H 2.676306 13.174977 11.220854 8.448366 7.757715 41 H 4.595896 10.705842 8.914740 6.104968 5.945283 42 H 11.092733 5.195693 2.573310 4.785255 6.272267 43 H 11.397175 4.810902 3.530620 4.753936 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552198 0.000000 38 H 6.591385 2.279786 0.000000 39 H 8.314066 4.705944 2.453805 0.000000 40 H 6.590732 6.321131 4.956567 4.303186 0.000000 41 H 4.194850 4.776251 4.296262 4.955353 2.475344 42 H 2.491780 7.491340 8.824319 10.690103 8.997806 43 H 3.227610 6.971406 8.518905 10.597329 9.609701 41 42 43 41 H 0.000000 42 H 6.657812 0.000000 43 H 7.235587 1.775806 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): 0.3258629 0.0643697 0.0619615 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 2863.8735973790 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 = 2863.8394493723 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000025 -0.000012 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 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3451 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2672 605. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001459 0.000000126 -0.000000005 2 9 -0.000000583 -0.000001706 -0.000000141 3 9 -0.000001545 0.000000740 0.000000186 4 8 0.000000910 0.000000462 -0.000000048 5 1 0.000001052 0.000001135 0.000000017 6 7 -0.000000391 0.000001893 0.000000151 7 7 0.000001180 0.000001323 -0.000000022 8 7 -0.000000120 0.000001659 -0.000000489 9 7 0.000000416 -0.000000022 0.000000171 10 7 -0.000001016 -0.000001792 0.000000336 11 6 0.000000792 0.000001551 -0.000000562 12 6 0.000000009 0.000002617 0.000000466 13 6 0.000000371 0.000001576 0.000000105 14 6 0.000001710 0.000001272 0.000000013 15 6 -0.000000886 -0.000000265 0.000000461 16 6 0.000000299 -0.000000699 -0.000000227 17 6 -0.000000154 -0.000000622 0.000000341 18 6 -0.000001632 -0.000000902 0.000000158 19 6 -0.000001580 -0.000000062 0.000000335 20 6 -0.000000044 0.000000305 -0.000000097 21 6 -0.000000670 0.000001025 -0.000000988 22 6 0.000000406 -0.000000236 -0.000000154 23 6 0.000000755 -0.000000979 0.000000202 24 6 0.000000505 -0.000000756 -0.000000204 25 6 0.000000213 -0.000001083 -0.000000070 26 6 0.000000318 -0.000001428 0.000000352 27 6 0.000000333 -0.000001945 -0.000000196 28 6 -0.000000434 -0.000001060 0.000000402 29 6 -0.000000808 -0.000001086 0.000000014 30 6 -0.000000423 -0.000000152 0.000000301 31 6 -0.000000587 -0.000002121 -0.000000769 32 1 0.000001076 0.000001356 0.000000016 33 1 -0.000000733 0.000002355 0.000000009 34 1 0.000000601 -0.000000502 0.000000017 35 1 -0.000001675 -0.000001412 0.000000077 36 1 -0.000000433 0.000000824 0.000000016 37 1 0.000001714 -0.000001036 -0.000000219 38 1 0.000001130 -0.000001159 -0.000000076 39 1 0.000000708 -0.000001807 -0.000000171 40 1 -0.000001404 -0.000001033 0.000000069 41 1 -0.000000982 -0.000000540 0.000000252 42 1 -0.000000337 0.000001907 0.000000013 43 1 0.000000477 0.000002279 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000000937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000210 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= -1.57D-10 DEPred=-1.09D-10 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.01D-04 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 --- 0.00175 0.00209 0.00542 0.01025 0.01089 Eigenvalues --- 0.01244 0.01460 0.01538 0.01682 0.01788 Eigenvalues --- 0.01835 0.01876 0.01922 0.02016 0.02094 Eigenvalues --- 0.02100 0.02151 0.02155 0.02180 0.02186 Eigenvalues --- 0.02191 0.02212 0.02218 0.02239 0.02370 Eigenvalues --- 0.02413 0.02443 0.02503 0.02573 0.02677 Eigenvalues --- 0.02986 0.03239 0.04487 0.05150 0.05392 Eigenvalues --- 0.05585 0.05843 0.06633 0.06712 0.07284 Eigenvalues --- 0.07827 0.08292 0.09222 0.09948 0.12289 Eigenvalues --- 0.13148 0.15002 0.15673 0.15890 0.15961 Eigenvalues --- 0.15997 0.16001 0.16005 0.16054 0.16119 Eigenvalues --- 0.16473 0.17641 0.18111 0.19590 0.20858 Eigenvalues --- 0.21969 0.22275 0.22860 0.22894 0.23730 Eigenvalues --- 0.23951 0.24132 0.24291 0.24666 0.24891 Eigenvalues --- 0.24987 0.25004 0.25693 0.25901 0.27173 Eigenvalues --- 0.28531 0.29950 0.30534 0.31018 0.31472 Eigenvalues --- 0.32509 0.33201 0.34447 0.34731 0.34966 Eigenvalues --- 0.35061 0.35140 0.35241 0.35361 0.35414 Eigenvalues --- 0.35434 0.35453 0.35560 0.35675 0.35758 Eigenvalues --- 0.35961 0.35976 0.36273 0.40092 0.41655 Eigenvalues --- 0.42409 0.42638 0.44038 0.45786 0.46651 Eigenvalues --- 0.46745 0.47878 0.48024 0.49065 0.49562 Eigenvalues --- 0.50427 0.51209 0.51937 0.52448 0.53582 Eigenvalues --- 0.54844 0.56652 0.56794 0.58029 0.60537 Eigenvalues --- 0.64372 0.67239 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.66019136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74887695D-03 Quartic linear search produced a step of -0.07086. Iteration 1 RMS(Cart)= 0.00015541 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 3.29234 -0.00000 0.00000 -0.00001 -0.00001 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00001 0.00001 1.84819 R6 2.59879 -0.00000 -0.00000 0.00001 0.00001 2.59880 R7 2.56064 -0.00000 0.00000 -0.00001 -0.00001 2.56063 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00001 -0.00001 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00001 -0.00001 2.98070 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 -0.00000 -0.00000 -0.00000 -0.00000 2.79018 R24 2.77288 -0.00000 -0.00000 0.00001 0.00001 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54548 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00001 -0.00001 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55791 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53012 0.00000 0.00000 -0.00001 -0.00001 2.53012 R32 2.79174 0.00000 -0.00000 -0.00001 -0.00001 2.79174 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64677 0.00000 -0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 0.00000 -0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R41 2.64527 0.00000 -0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71217 -0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 -0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 0.00001 0.00001 1.86626 A3 1.79424 0.00000 -0.00000 0.00001 0.00001 1.79425 A4 1.79370 0.00000 -0.00000 0.00001 0.00001 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 -0.00000 0.00000 0.00000 1.94935 A9 2.00030 -0.00000 0.00000 -0.00001 -0.00001 2.00029 A10 2.15898 0.00000 -0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 -0.00000 0.00001 0.00001 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21295 0.00000 0.00000 -0.00001 -0.00001 2.21295 A14 2.14411 0.00000 -0.00000 0.00001 0.00001 2.14412 A15 1.92418 -0.00000 -0.00000 -0.00001 -0.00001 1.92417 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 -0.00000 0.00000 0.00000 1.90538 A18 1.96266 -0.00000 -0.00000 0.00000 0.00000 1.96267 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 -0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00001 -0.00001 1.97550 A22 2.00416 -0.00000 0.00000 -0.00002 -0.00002 2.00414 A23 2.00835 -0.00000 0.00000 -0.00001 -0.00001 2.00833 A24 2.11401 -0.00000 -0.00000 0.00003 0.00003 2.11404 A25 2.11317 -0.00000 -0.00000 0.00002 0.00001 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02375 A27 2.16544 -0.00000 0.00000 -0.00001 -0.00001 2.16543 A28 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 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 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A32 2.08338 0.00000 -0.00000 0.00001 0.00001 2.08338 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 0.00000 -0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 -0.00000 -0.00000 0.00001 0.00001 2.06022 A39 2.16550 0.00000 -0.00000 -0.00000 -0.00000 2.16550 A40 2.11628 0.00000 -0.00000 0.00001 0.00001 2.11629 A41 2.05825 -0.00000 -0.00000 0.00000 0.00000 2.05825 A42 2.11068 0.00000 -0.00000 0.00001 0.00001 2.11068 A43 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-3.12038 D93 3.13399 0.00000 0.00000 -0.00000 -0.00000 3.13399 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 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 0.00000 0.00000 -0.00001 -0.00001 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00001 0.00001 -3.14141 D108 -0.00162 0.00000 -0.00000 0.00001 0.00001 -0.00161 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 -3.13890 -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 0.000862 0.000006 NO RMS Displacement 0.000155 0.000004 NO Predicted change in Energy=-2.543998D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726885 5.241240 7.313446 2 9 0 -1.081500 8.017163 3.886827 3 9 0 3.942221 9.708346 4.065634 4 8 0 3.113863 5.632784 4.849598 5 1 0 3.282235 5.418379 3.910342 6 7 0 5.206593 7.486728 0.927473 7 7 0 4.349749 6.049012 2.434256 8 7 0 4.957422 7.084179 3.062074 9 7 0 2.067083 7.504718 8.473850 10 7 0 -0.540223 9.410974 15.374005 11 6 0 4.523277 6.339418 1.157383 12 6 0 5.457231 7.928578 2.149236 13 6 0 4.960822 7.154141 4.513324 14 6 0 3.562562 6.916588 5.053939 15 6 0 2.450188 8.030530 4.955506 16 6 0 1.092327 7.559609 4.617123 17 6 0 0.152963 8.435563 4.211250 18 6 0 0.395498 9.854148 4.353773 19 6 0 1.685198 10.264587 4.333232 20 6 0 2.693349 9.394640 4.472596 21 6 0 3.119351 7.537983 6.306968 22 6 0 2.338069 6.871796 7.369173 23 6 0 1.066651 5.465545 8.879417 24 6 0 1.345871 6.720258 9.346060 25 6 0 0.942440 7.281845 10.649992 26 6 0 0.409280 6.470513 11.659545 27 6 0 0.024211 7.012956 12.874887 28 6 0 0.174697 8.386442 13.099333 29 6 0 0.712876 9.206871 12.101868 30 6 0 1.092338 8.653143 10.889243 31 6 0 -0.220598 8.953037 14.357331 32 1 0 4.143971 5.700331 0.373408 33 1 0 5.982885 8.833466 2.414374 34 1 0 0.856067 6.508038 4.713100 35 1 0 -0.443295 10.491826 4.628084 36 1 0 3.765192 8.310277 6.711889 37 1 0 0.508535 4.673575 9.356810 38 1 0 0.301077 5.402521 11.506876 39 1 0 -0.386301 6.377542 13.651170 40 1 0 0.830083 10.270090 12.277896 41 1 0 1.509480 9.282299 10.112253 42 1 0 5.360610 8.120224 4.807279 43 1 0 5.603766 6.364096 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950717 5.303758 0.000000 4 O 2.854393 4.920697 4.232136 0.000000 5 H 3.745879 5.079017 4.343214 0.978019 0.000000 6 N 7.611257 6.969882 4.047502 4.816606 4.108373 7 N 5.598071 5.956681 4.027182 2.744911 1.927721 8 N 5.648625 6.165976 2.987310 2.949661 2.510119 9 N 2.566243 5.587213 5.272996 4.211304 5.162849 10 N 9.354093 11.584081 12.167990 11.763936 12.726648 11 C 6.850030 6.455867 4.488342 4.014751 3.157099 12 C 6.914212 6.766246 3.022484 4.249000 3.759414 13 C 4.685960 6.135712 2.786025 2.416375 2.488797 14 C 3.358850 4.913322 2.985766 1.375223 1.905526 15 C 3.723330 3.689861 2.415181 2.490154 2.933940 16 C 3.612154 2.338421 3.611524 2.802375 3.143263 17 C 4.722769 1.343208 3.999957 4.126740 4.357325 18 C 5.640140 2.402931 3.561394 5.045321 5.310925 19 C 5.841012 3.592326 2.339908 4.874558 5.120067 20 C 5.123984 4.060795 1.350448 3.804013 4.058764 21 C 2.868273 4.871739 3.226634 2.398695 3.203602 22 C 1.742229 5.013187 4.640333 2.912947 3.868770 23 C 1.714202 6.004270 7.031556 4.523106 5.440841 24 C 2.542476 6.113699 6.599439 4.952429 5.915355 25 C 3.988980 7.097705 7.631537 6.409294 7.373604 26 C 4.704866 8.064098 8.979572 7.375088 8.331327 27 C 6.080108 9.111325 10.010938 8.709540 9.670598 28 C 6.765949 9.305088 9.876709 9.180384 10.144148 29 C 6.299478 8.492472 8.675322 8.434112 9.383783 30 C 4.982977 7.359611 7.469735 7.048861 7.997776 31 C 8.196734 10.547439 11.127380 10.608473 11.571656 32 H 7.363233 6.709499 5.453203 4.593688 3.651300 33 H 7.417447 7.262232 2.767017 4.940239 4.603721 34 H 3.020744 2.591207 4.492831 2.425353 2.778141 35 H 6.284067 2.660963 4.490317 6.026004 6.335186 36 H 3.733036 5.617590 2.998100 3.325857 4.055242 37 H 2.445804 6.605187 8.070667 5.293654 6.157286 38 H 4.432132 8.173922 9.336495 7.230777 8.160569 39 H 6.776686 9.925424 11.032355 9.501235 10.452841 40 H 7.123156 8.896059 8.800126 9.049855 9.978382 41 H 4.920441 6.860734 6.531566 6.602162 7.519059 42 H 5.270045 6.508352 2.254772 3.352167 3.524784 43 H 4.698034 6.962084 3.828355 2.595763 2.698436 6 7 8 9 10 6 N 0.000000 7 N 2.252023 0.000000 8 N 2.186471 1.354619 0.000000 9 N 8.173411 6.618635 6.149653 0.000000 10 N 15.666234 14.235579 13.682899 7.618661 0.000000 11 C 1.355028 1.320929 2.090693 7.805222 15.400838 12 C 1.323162 2.200119 1.340183 7.188428 14.596625 13 C 3.609619 2.432539 1.452939 4.917560 12.381808 14 C 4.478351 2.869685 2.437468 3.778643 11.382379 15 C 4.911063 3.727123 3.281294 3.577986 10.926724 16 C 5.526845 4.202096 4.193230 3.978380 11.036452 17 C 6.101037 5.144545 5.121491 4.764460 11.226710 18 C 6.363241 5.813751 5.491117 5.028822 11.068762 19 C 5.631689 5.336386 4.736908 4.990734 11.295124 20 C 4.745990 4.253436 3.528999 4.469233 11.370882 21 C 5.770457 4.327679 3.756831 2.409098 9.955488 22 C 7.078282 5.392330 5.045515 1.301667 8.877462 23 C 9.190088 7.256670 7.183284 2.307288 7.767118 24 C 9.293291 7.566166 7.257012 1.377053 6.865379 25 C 10.618491 8.979306 8.586947 2.459693 5.389599 26 C 11.799333 10.040463 9.745701 3.737184 4.831674 27 C 13.031587 11.342233 10.983303 4.876914 3.509225 28 C 13.201653 11.689247 11.194504 5.074806 2.595170 29 C 12.166326 10.801001 10.209793 4.230097 3.509814 30 C 10.840872 9.427568 8.869336 2.846601 4.832457 31 C 14.559037 13.095081 12.565324 6.476609 1.159953 32 H 2.151131 2.100243 3.131399 8.554907 16.147088 33 H 2.151095 3.228113 2.128637 7.335960 14.520209 34 H 5.849435 4.196385 4.458580 4.074698 11.136945 35 H 7.392318 6.893819 6.575119 5.478569 10.800576 36 H 6.017918 4.873722 4.030618 2.576238 9.735521 37 H 10.051831 8.035453 8.076343 3.350233 7.729778 38 H 11.846171 9.956009 9.788984 4.091120 5.632953 39 H 13.942856 12.180199 11.882073 5.839029 3.491928 40 H 12.479306 11.273988 10.588501 4.862944 3.493094 41 H 10.062451 8.801870 8.150158 2.480944 5.648351 42 H 3.934201 3.308020 2.069225 4.966881 12.171341 43 H 4.155961 2.792322 2.085202 5.149373 12.511782 11 12 13 14 15 11 C 0.000000 12 C 2.093197 0.000000 13 C 3.481028 2.536747 0.000000 14 C 4.054534 3.612644 1.517837 0.000000 15 C 4.645782 4.114347 2.695713 1.577318 0.000000 16 C 5.022955 5.027822 3.891071 2.589662 1.476502 17 C 5.728836 5.713510 4.984857 3.826588 2.448512 18 C 6.293551 5.847131 5.306381 4.376047 2.812368 19 C 5.792034 4.945201 4.520732 3.905510 2.442017 20 C 4.865557 3.896971 3.187934 2.689652 1.467353 21 C 5.470446 4.785915 2.599136 1.467190 1.586452 22 C 6.606427 6.172009 3.887728 2.619484 2.679743 23 C 8.505394 8.404705 6.089228 4.792638 4.887781 24 C 8.791778 8.376012 6.050740 4.834724 4.713097 25 C 10.189218 9.646992 7.336375 6.189851 5.938097 26 C 11.279962 10.865253 8.500138 7.333225 7.179351 27 C 12.569612 12.058012 9.711118 8.584663 8.344904 28 C 12.872863 12.166323 9.906821 8.852483 8.463241 29 C 11.938307 11.099451 8.935589 7.939736 7.447987 30 C 10.575148 9.796173 7.606874 6.570267 6.118876 31 C 14.267935 13.502771 11.268878 10.247562 9.817251 32 H 1.080242 3.137404 4.463151 4.870800 5.412426 33 H 3.151310 1.079552 2.875818 4.061980 4.425156 34 H 5.110771 5.455460 4.160093 2.758296 2.217649 35 H 7.345412 6.894283 6.352778 5.386146 3.812798 36 H 5.942349 4.881239 2.756786 2.175367 2.211871 37 H 9.280290 9.329189 7.031033 5.733488 5.866058 38 H 11.216806 10.978721 8.584356 7.387156 7.378723 39 H 13.423863 12.994116 10.615793 9.476099 9.294762 40 H 12.359436 11.379057 9.330634 8.420093 7.826734 41 H 9.896121 8.990381 6.912947 5.949645 5.389239 42 H 4.146581 2.666694 1.086073 2.177741 2.915574 43 H 3.904358 3.175900 1.092816 2.119603 3.567100 16 17 18 19 20 16 C 0.000000 17 C 1.347008 0.000000 18 C 2.412433 1.446209 0.000000 19 C 2.783701 2.389132 1.353590 0.000000 20 C 2.439569 2.727947 2.346356 1.338880 0.000000 21 C 2.639104 3.741275 4.074183 3.658797 2.644536 22 C 3.098183 4.146387 4.664830 4.599371 3.857606 23 C 4.748991 5.607817 6.339696 6.639368 6.124052 24 C 4.809536 5.543606 5.970545 6.148646 5.720023 25 C 6.041119 6.588758 6.823361 7.024948 6.759423 26 C 7.158798 7.707412 8.051303 8.348522 8.088245 27 C 8.344482 8.780603 8.989973 9.289341 9.132098 28 C 8.571673 8.888245 8.870611 9.091401 9.043266 29 C 7.673256 7.947972 7.781560 7.900372 7.884372 30 C 6.366735 6.747248 6.681345 6.777132 6.654804 31 C 9.926584 10.166134 10.062940 10.287603 10.314751 32 H 5.547844 6.175652 6.866481 6.523665 5.705749 33 H 5.512928 6.113516 6.001829 4.919374 3.920745 34 H 1.082050 2.112241 3.396718 3.865672 3.430148 35 H 3.310007 2.181168 1.088785 2.160800 3.326639 36 H 3.477895 4.395121 4.393072 3.715335 2.709081 37 H 5.579842 6.384024 7.202881 7.607909 7.135644 38 H 7.262768 7.902369 8.425721 8.775913 8.434516 39 H 9.230256 9.676690 9.956887 10.306512 10.140677 40 H 8.130371 8.300287 7.946924 7.990554 8.072229 41 H 5.773918 6.113832 5.893052 5.864542 5.763671 42 H 4.309141 5.251121 5.278683 4.281550 2.974967 43 H 4.676284 5.872761 6.294044 5.558841 4.224373 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889226 2.423816 0.000000 24 C 3.612476 2.217093 1.367488 0.000000 25 C 4.864813 3.588829 2.539549 1.475932 0.000000 26 C 6.093772 4.721075 3.028400 2.508344 1.400613 27 C 7.279637 5.973840 4.409642 3.779561 2.421901 28 C 7.451650 6.309443 5.209118 4.270232 2.794429 29 C 6.492856 5.521977 4.950441 3.765423 2.422059 30 C 5.133188 4.137142 3.768401 2.486311 1.400060 31 C 8.829835 7.727399 6.620208 5.705434 4.229646 32 H 6.295550 7.319449 9.048604 9.453999 10.879300 33 H 5.003037 6.456226 8.792555 8.603244 9.779520 34 H 2.953583 3.063228 4.299923 4.663610 5.987730 35 H 4.923036 5.324863 6.754056 6.299614 6.963304 36 H 1.085131 2.130242 4.480268 3.914094 4.953207 37 H 4.931808 3.482825 1.080099 2.211370 2.943410 38 H 6.288236 4.840319 2.737447 2.738093 2.162743 39 H 8.220312 6.865127 5.070742 4.653155 3.404466 40 H 6.953930 6.157759 5.889760 4.632819 3.404747 41 H 4.484922 3.744540 4.035293 2.679156 2.147676 42 H 2.758860 4.154230 6.485963 6.219209 7.372950 43 H 3.082880 4.119966 6.095541 6.159745 7.451657 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788454 2.425918 1.399170 0.000000 30 C 2.413256 2.788170 2.407839 1.386025 0.000000 31 C 3.719909 2.453871 1.435217 2.454164 3.720399 32 H 11.912934 13.228091 13.598511 12.713183 11.340828 33 H 11.050873 12.175483 12.169766 11.034489 9.786387 34 H 6.960899 8.219592 8.620995 7.867534 6.542327 35 H 8.144892 8.962748 8.750806 7.671068 6.703808 36 H 6.255092 7.325335 7.327816 6.258785 4.971116 37 H 2.922571 4.252545 5.282357 5.303571 4.304200 38 H 1.084262 2.131106 3.384623 3.872554 3.402074 39 H 2.146663 1.083922 2.157527 3.407878 3.872076 40 H 3.872494 3.408041 2.156946 1.084047 2.147475 41 H 3.392740 3.871445 3.392175 2.144489 1.083309 42 H 8.613405 9.735990 9.783799 8.717411 7.449325 43 H 8.518303 9.747051 10.032115 9.150792 7.832875 31 32 33 34 35 31 C 0.000000 32 H 15.005988 0.000000 33 H 13.458518 4.166975 0.000000 34 H 10.007418 5.504147 6.080791 0.000000 35 H 9.852701 7.880590 6.996174 4.191198 0.000000 36 H 8.645950 6.865249 4.864208 3.963108 5.178104 37 H 6.621981 9.745366 9.770906 5.005005 7.557703 38 H 4.582947 11.781793 11.257349 6.905474 8.589114 39 H 2.675686 14.045674 13.147762 9.024943 9.916988 40 H 2.676304 13.175030 11.220710 8.448660 7.758240 41 H 4.595897 10.705893 8.914603 6.105270 5.945788 42 H 11.092653 5.195701 2.573312 4.785281 6.272314 43 H 11.397081 4.810902 3.530659 4.753925 7.326944 36 37 38 39 40 36 H 0.000000 37 H 5.552209 0.000000 38 H 6.591437 2.279733 0.000000 39 H 8.314083 4.705928 2.453803 0.000000 40 H 6.590612 6.321164 4.956566 4.303185 0.000000 41 H 4.194704 4.776287 4.296264 4.955353 2.475343 42 H 2.491790 7.491345 8.824363 10.690104 8.997651 43 H 3.227654 6.971419 8.518966 10.597336 9.609520 41 42 43 41 H 0.000000 42 H 6.657655 0.000000 43 H 7.235406 1.775808 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): 0.3258589 0.0643689 0.0619616 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 2863.8714296229 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 = 2863.8372816379 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000053 -0.000063 0.000038 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2112 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 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 0.000000061 -0.000001858 -0.000000439 2 9 -0.000000133 -0.000001689 -0.000000045 3 9 -0.000001000 0.000000025 -0.000000155 4 8 0.000002716 -0.000000074 -0.000003410 5 1 0.000000908 0.000003414 0.000003808 6 7 0.000001752 0.000005340 -0.000002387 7 7 -0.000000828 -0.000000204 0.000001845 8 7 0.000000828 0.000000396 -0.000004141 9 7 0.000000798 0.000001400 0.000001370 10 7 -0.000002127 -0.000000168 0.000001723 11 6 0.000001590 0.000002221 0.000004134 12 6 -0.000001131 0.000001620 -0.000001727 13 6 0.000000068 0.000003440 -0.000001466 14 6 -0.000001977 -0.000004622 0.000000929 15 6 0.000003357 0.000003089 -0.000001281 16 6 -0.000001107 0.000000659 0.000000251 17 6 -0.000000999 -0.000003375 0.000000662 18 6 -0.000001655 0.000001613 -0.000000199 19 6 -0.000002042 0.000002174 -0.000000757 20 6 -0.000000883 -0.000003348 0.000002723 21 6 0.000000832 0.000002255 -0.000001953 22 6 -0.000000389 -0.000000903 0.000001005 23 6 0.000002801 -0.000001724 -0.000000631 24 6 -0.000000267 -0.000000205 -0.000000343 25 6 -0.000000136 -0.000000150 -0.000000650 26 6 0.000000898 -0.000002871 -0.000000503 27 6 -0.000000798 -0.000001885 0.000002423 28 6 -0.000000936 -0.000000796 -0.000000474 29 6 -0.000000611 0.000001195 0.000000297 30 6 -0.000000274 -0.000001124 -0.000000004 31 6 0.000001158 -0.000005047 -0.000001868 32 1 0.000001062 0.000001538 0.000000946 33 1 -0.000000672 0.000001442 0.000000777 34 1 0.000001115 -0.000000280 -0.000000372 35 1 -0.000001622 -0.000002333 0.000000046 36 1 -0.000000985 0.000000036 0.000000514 37 1 0.000002010 -0.000000349 -0.000000779 38 1 0.000001170 -0.000000237 0.000000280 39 1 0.000000980 -0.000001506 -0.000000700 40 1 -0.000001552 -0.000001656 -0.000000119 41 1 -0.000001250 -0.000000592 0.000000423 42 1 -0.000000581 0.000002195 0.000000241 43 1 -0.000000148 0.000002944 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005340 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004396 RMS 0.000000923 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 24 25 DE= 3.49D-10 DEPred=-2.54D-10 R=-1.37D+00 Trust test=-1.37D+00 RLast= 4.45D-04 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 --- 0.00180 0.00282 0.00394 0.00977 0.01090 Eigenvalues --- 0.01236 0.01454 0.01498 0.01589 0.01790 Eigenvalues --- 0.01847 0.01876 0.01950 0.01998 0.02095 Eigenvalues --- 0.02101 0.02143 0.02151 0.02159 0.02186 Eigenvalues --- 0.02190 0.02212 0.02219 0.02239 0.02374 Eigenvalues --- 0.02445 0.02457 0.02500 0.02568 0.02626 Eigenvalues --- 0.02793 0.03272 0.04162 0.04775 0.05347 Eigenvalues --- 0.05556 0.05796 0.06635 0.06681 0.07159 Eigenvalues --- 0.07856 0.08123 0.09212 0.09868 0.12122 Eigenvalues --- 0.12995 0.15187 0.15725 0.15862 0.15959 Eigenvalues --- 0.15968 0.15999 0.16001 0.16008 0.16094 Eigenvalues --- 0.16463 0.17624 0.18300 0.20014 0.20925 Eigenvalues --- 0.21917 0.22279 0.22608 0.22938 0.23649 Eigenvalues --- 0.23906 0.24038 0.24224 0.24554 0.24932 Eigenvalues --- 0.24973 0.25007 0.25815 0.25882 0.26132 Eigenvalues --- 0.28495 0.29766 0.30326 0.31147 0.32062 Eigenvalues --- 0.32595 0.33221 0.34382 0.34753 0.34977 Eigenvalues --- 0.35017 0.35149 0.35253 0.35365 0.35406 Eigenvalues --- 0.35431 0.35442 0.35542 0.35719 0.35779 Eigenvalues --- 0.35956 0.35989 0.36723 0.40152 0.40482 Eigenvalues --- 0.41973 0.42549 0.43937 0.45818 0.45927 Eigenvalues --- 0.46666 0.47765 0.48027 0.48851 0.49506 Eigenvalues --- 0.49632 0.51040 0.51295 0.52139 0.53399 Eigenvalues --- 0.54338 0.56603 0.56775 0.57973 0.60695 Eigenvalues --- 0.64363 0.68715 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.43066225D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61742 0.38258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00001 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00001 -0.00001 1.84818 R6 2.59880 -0.00000 -0.00000 -0.00000 -0.00001 2.59879 R7 2.56063 0.00000 0.00000 0.00000 0.00001 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00001 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 -0.00000 0.00000 -0.00000 -0.00000 2.98070 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 0.00000 2.79018 R24 2.77289 -0.00000 -0.00000 -0.00001 -0.00001 2.77288 R25 2.99796 -0.00000 0.00000 0.00001 0.00001 2.99797 R26 2.54548 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00001 2.73294 R29 2.55791 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00001 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64677 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71217 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86626 -0.00000 -0.00000 -0.00000 -0.00001 1.86625 A3 1.79425 -0.00000 -0.00000 -0.00001 -0.00001 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00001 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 -0.00000 -0.00000 -0.00001 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94935 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00001 0.00001 2.00030 A10 2.15898 -0.00000 -0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00001 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00001 2.21295 A14 2.14412 -0.00000 -0.00000 -0.00001 -0.00001 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00001 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96267 -0.00000 -0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 -0.00000 -0.00000 -0.00000 1.90547 A21 1.97550 -0.00000 0.00000 0.00000 0.00001 1.97551 A22 2.00414 0.00000 0.00001 0.00001 0.00001 2.00415 A23 2.00833 0.00000 0.00001 0.00000 0.00001 2.00834 A24 2.11404 -0.00000 -0.00001 -0.00001 -0.00002 2.11402 A25 2.11318 0.00000 -0.00001 -0.00000 -0.00001 2.11318 A26 2.02375 0.00000 -0.00000 0.00001 0.00000 2.02375 A27 2.16543 -0.00000 0.00000 0.00001 0.00001 2.16544 A28 1.95355 0.00000 -0.00000 -0.00000 -0.00000 1.95355 A29 2.07615 -0.00000 -0.00001 -0.00001 -0.00001 2.07613 A30 2.09334 0.00000 0.00001 -0.00000 0.00000 2.09334 A31 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A32 2.08338 -0.00000 -0.00000 -0.00000 -0.00001 2.08338 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08430 -0.00000 -0.00000 0.00000 -0.00000 2.08430 A37 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 -0.00000 -0.00000 -0.00000 -0.00001 2.06022 A39 2.16550 0.00000 0.00000 0.00000 0.00000 2.16550 A40 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3.06523 -0.00000 -0.00000 0.00002 0.00002 3.06525 D55 -2.55058 0.00000 0.00000 0.00001 0.00002 -2.55056 D56 0.49384 -0.00000 -0.00000 -0.00000 -0.00001 0.49383 D57 1.17526 0.00000 0.00001 0.00004 0.00004 1.17531 D58 -2.06351 -0.00000 0.00000 0.00002 0.00002 -2.06348 D59 -0.23612 0.00000 0.00000 0.00001 0.00001 -0.23611 D60 -2.57335 0.00000 0.00001 0.00001 0.00002 -2.57333 D61 2.28090 0.00000 -0.00000 -0.00001 -0.00001 2.28088 D62 -0.05633 0.00000 0.00000 -0.00001 -0.00001 -0.05634 D63 3.12893 -0.00000 -0.00000 -0.00000 -0.00000 3.12893 D64 -0.20708 0.00000 0.00000 0.00001 0.00001 -0.20707 D65 -0.02920 0.00000 0.00000 0.00001 0.00001 -0.02919 D66 2.91798 0.00000 0.00001 0.00002 0.00002 2.91800 D67 -2.84925 -0.00000 -0.00000 0.00000 0.00000 -2.84925 D68 0.46075 0.00000 -0.00000 0.00000 -0.00000 0.46074 D69 0.48319 -0.00000 -0.00000 -0.00001 -0.00001 0.48318 D70 -2.48999 -0.00000 -0.00001 -0.00001 -0.00001 -2.49001 D71 -0.25014 0.00000 0.00000 0.00000 0.00000 -0.25014 D72 2.71189 -0.00000 0.00000 0.00000 0.00001 2.71190 D73 2.79405 -0.00000 -0.00000 -0.00001 -0.00002 2.79403 D74 -0.24744 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 -0.00000 0.00005 -0.00002 0.00002 -0.05160 D76 3.07312 -0.00000 0.00004 -0.00001 0.00003 3.07315 D77 1.28486 0.00000 0.00004 -0.00003 0.00002 1.28488 D78 -1.87358 0.00000 0.00004 -0.00002 0.00002 -1.87356 D79 -2.66944 -0.00000 0.00004 -0.00003 0.00001 -2.66943 D80 0.45530 0.00000 0.00004 -0.00002 0.00002 0.45532 D81 0.00738 -0.00000 -0.00001 -0.00001 -0.00002 0.00736 D82 3.13883 -0.00000 -0.00001 -0.00001 -0.00002 3.13881 D83 -3.12200 0.00000 0.00001 0.00000 0.00001 -3.12199 D84 0.00946 0.00000 0.00001 0.00001 0.00001 0.00947 D85 -2.95247 0.00000 0.00006 0.00001 0.00007 -2.95241 D86 0.18973 0.00000 0.00005 0.00001 0.00006 0.18979 D87 0.19968 0.00000 0.00006 0.00001 0.00007 0.19974 D88 -2.94131 -0.00000 0.00005 0.00001 0.00006 -2.94124 D89 -3.13199 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13399 0.00000 0.00000 0.00000 0.00001 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00001 -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 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00001 -3.13982 D103 3.13397 0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14141 -0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.701119D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726900 5.241231 7.313434 2 9 0 -1.081507 8.017250 3.886954 3 9 0 3.942243 9.708340 4.065615 4 8 0 3.113867 5.632787 4.849578 5 1 0 3.282256 5.418392 3.910327 6 7 0 5.206551 7.486669 0.927429 7 7 0 4.349772 6.048953 2.434261 8 7 0 4.957418 7.084156 3.062044 9 7 0 2.067110 7.504709 8.473850 10 7 0 -0.540292 9.410988 15.373959 11 6 0 4.523278 6.339339 1.157382 12 6 0 5.457185 7.928553 2.149182 13 6 0 4.960824 7.154152 4.513292 14 6 0 3.562572 6.916583 5.053930 15 6 0 2.450217 8.030545 4.955519 16 6 0 1.092337 7.559653 4.617171 17 6 0 0.152972 8.435626 4.211347 18 6 0 0.395536 9.854208 4.353879 19 6 0 1.685243 10.264628 4.333306 20 6 0 2.693382 9.394655 4.472629 21 6 0 3.119389 7.537970 6.306971 22 6 0 2.338098 6.871784 7.369173 23 6 0 1.066671 5.465536 8.879405 24 6 0 1.345884 6.720250 9.346050 25 6 0 0.942432 7.281839 10.649975 26 6 0 0.409330 6.470495 11.659549 27 6 0 0.024244 7.012938 12.874888 28 6 0 0.174659 8.386435 13.099307 29 6 0 0.712779 9.206880 12.101822 30 6 0 1.092256 8.653149 10.889202 31 6 0 -0.220646 8.953027 14.357302 32 1 0 4.143985 5.700217 0.373429 33 1 0 5.982816 8.833457 2.414304 34 1 0 0.856073 6.508081 4.713125 35 1 0 -0.443242 10.491892 4.628219 36 1 0 3.765242 8.310247 6.711900 37 1 0 0.508539 4.673574 9.356789 38 1 0 0.301187 5.402495 11.506902 39 1 0 -0.386222 6.377514 13.651186 40 1 0 0.829930 10.270107 12.277830 41 1 0 1.509353 9.282315 10.112196 42 1 0 5.360593 8.120248 4.807228 43 1 0 5.603786 6.364130 4.909158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228212 0.000000 3 F 5.950726 5.303751 0.000000 4 O 2.854397 4.920719 4.232132 0.000000 5 H 3.745885 5.079079 4.343197 0.978015 0.000000 6 N 7.611243 6.969934 4.047531 4.816581 4.108328 7 N 5.598053 5.956786 4.027221 2.744888 1.927684 8 N 5.648623 6.166017 2.987320 2.949649 2.510084 9 N 2.566250 5.587138 5.273012 4.211311 5.162852 10 N 9.354095 11.583899 12.167999 11.763940 12.726648 11 C 6.850003 6.455971 4.488384 4.014718 3.157052 12 C 6.914204 6.766256 3.022484 4.248979 3.759369 13 C 4.685971 6.135715 2.786000 2.416380 2.488780 14 C 3.358847 4.913326 2.985771 1.375219 1.905514 15 C 3.723335 3.689862 2.415174 2.490160 2.933949 16 C 3.612144 2.338420 3.611515 2.802394 3.143306 17 C 4.722748 1.343208 3.999952 4.126759 4.357377 18 C 5.640129 2.402934 3.561390 5.045338 5.310966 19 C 5.841011 3.592331 2.339907 4.874572 5.120095 20 C 5.123981 4.060794 1.350450 3.804017 4.058772 21 C 2.868275 4.871727 3.226651 2.398697 3.203599 22 C 1.742232 5.013147 4.640348 2.912952 3.868773 23 C 1.714200 6.004206 7.031563 4.523106 5.440844 24 C 2.542479 6.113605 6.599451 4.952434 5.915358 25 C 3.988983 7.097578 7.631552 6.409299 7.373607 26 C 4.704870 8.064012 8.979586 7.375092 8.331331 27 C 6.080112 9.111218 10.010955 8.709546 9.670605 28 C 6.765950 9.304928 9.876726 9.180389 10.144151 29 C 6.299482 8.492275 8.675340 8.434121 9.383786 30 C 4.982979 7.359422 7.469752 7.048869 7.997779 31 C 8.196733 10.547272 11.127397 10.608477 11.571658 32 H 7.363194 6.709639 5.453254 4.593647 3.651252 33 H 7.417438 7.262201 2.766982 4.940214 4.603671 34 H 3.020738 2.591210 4.492814 2.425365 2.778178 35 H 6.284054 2.660960 4.490318 6.026021 6.335228 36 H 3.733034 5.617575 2.998136 3.325858 4.055234 37 H 2.445800 6.605113 8.070670 5.293654 6.157289 38 H 4.432137 8.173885 9.336507 7.230779 8.160575 39 H 6.776690 9.925341 11.032370 9.501239 10.452846 40 H 7.123158 8.895828 8.800145 9.049864 9.978385 41 H 4.920443 6.860509 6.531585 6.602172 7.519061 42 H 5.270060 6.508315 2.254716 3.352169 3.524762 43 H 4.698051 6.962101 3.828320 2.595786 2.698441 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186473 1.354618 0.000000 9 N 8.173425 6.618640 6.149666 0.000000 10 N 15.666252 14.235581 13.682918 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805225 15.400838 12 C 1.323162 2.200120 1.340183 7.188441 14.596646 13 C 3.609621 2.432534 1.452940 4.917569 12.381828 14 C 4.478356 2.869691 2.437476 3.778644 11.382379 15 C 4.911078 3.727164 3.281304 3.577978 10.926695 16 C 5.526869 4.202165 4.193254 3.978338 11.036368 17 C 6.101090 5.144645 5.121531 4.764395 11.226569 18 C 6.363307 5.813852 5.491157 5.028764 11.068621 19 C 5.631756 5.336478 4.736945 4.990699 11.295030 20 C 4.746038 4.253503 3.529026 4.469214 11.370835 21 C 5.770472 4.327689 3.756841 2.409099 9.955488 22 C 7.078289 5.392331 5.045523 1.301668 8.877460 23 C 9.190077 7.256652 7.183282 2.307288 7.767120 24 C 9.293295 7.566162 7.257020 1.377053 6.865378 25 C 10.618502 8.979306 8.586962 2.459694 5.389598 26 C 11.799337 10.040454 9.745706 3.737180 4.831679 27 C 13.031597 11.342229 10.983315 4.876913 3.509231 28 C 13.201671 11.689251 11.194524 5.074807 2.595170 29 C 12.166354 10.801016 10.209824 4.230104 3.509805 30 C 10.840896 9.427580 8.869365 2.846609 4.832450 31 C 14.559058 13.095085 12.565345 6.476609 1.159954 32 H 2.151133 2.100237 3.131390 8.554906 16.147079 33 H 2.151098 3.228110 2.128630 7.335968 14.520232 34 H 5.849427 4.196421 4.458584 4.074670 11.136880 35 H 7.392386 6.893920 6.575158 5.478504 10.800403 36 H 6.017953 4.873738 4.030638 2.576240 9.735529 37 H 10.051812 8.035429 8.076339 3.350231 7.729778 38 H 11.846165 9.955991 9.788979 4.091112 5.632960 39 H 13.942859 12.180188 11.882078 5.839026 3.491941 40 H 12.479341 11.274008 10.588539 4.862952 3.493080 41 H 10.062483 8.801891 8.150197 2.480959 5.648340 42 H 3.934208 3.308020 2.069228 4.966894 12.171371 43 H 4.155966 2.792311 2.085200 5.149371 12.511799 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481020 2.536748 0.000000 14 C 4.054534 3.612645 1.517839 0.000000 15 C 4.645815 4.114339 2.695695 1.577317 0.000000 16 C 5.023013 5.027819 3.891069 2.589664 1.476502 17 C 5.728935 5.713522 4.984856 3.826593 2.448513 18 C 6.293660 5.847147 5.306370 4.376052 2.812371 19 C 5.792135 4.945220 4.520717 3.905518 2.442020 20 C 4.865628 3.896983 3.187914 2.689655 1.467347 21 C 5.470456 4.785923 2.599131 1.467190 1.586457 22 C 6.606425 6.172015 3.887734 2.619484 2.679743 23 C 8.505368 8.404699 6.089236 4.792632 4.887776 24 C 8.791769 8.376019 6.050753 4.834723 4.713087 25 C 10.189214 9.647006 7.336393 6.189853 5.938082 26 C 11.279950 10.865260 8.500146 7.333222 7.179346 27 C 12.569606 12.058026 9.711131 8.584664 8.344896 28 C 12.872865 12.166346 9.906843 8.852486 8.463221 29 C 11.938318 11.099484 8.935623 7.939746 7.447960 30 C 10.575157 9.796204 7.606907 6.570276 6.118848 31 C 14.267938 13.502797 11.268900 10.247565 9.817230 32 H 1.080241 3.137398 4.463140 4.870798 5.412469 33 H 3.151307 1.079551 2.875810 4.061972 4.425121 34 H 5.110790 5.455436 4.160087 2.758290 2.217645 35 H 7.345524 6.894300 6.352767 5.386150 3.812802 36 H 5.942371 4.881267 2.756782 2.175372 2.211877 37 H 9.280257 9.329179 7.031043 5.733481 5.866050 38 H 11.216786 10.978717 8.584352 7.387148 7.378727 39 H 13.423851 12.994123 10.615798 9.476096 9.294758 40 H 12.359454 11.379099 9.330675 8.420106 7.826699 41 H 9.896138 8.990420 6.912992 5.949660 5.389200 42 H 4.146578 2.666700 1.086073 2.177740 2.915532 43 H 3.904348 3.175906 1.092815 2.119603 3.567083 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783704 2.389137 1.353592 0.000000 20 C 2.439563 2.727945 2.346356 1.338883 0.000000 21 C 2.639098 3.741264 4.074175 3.658796 2.644536 22 C 3.098161 4.146352 4.664804 4.599358 3.857599 23 C 4.748960 5.607766 6.339657 6.639347 6.124037 24 C 4.809488 5.543530 5.970479 6.148607 5.720001 25 C 6.041058 6.588657 6.823269 7.024892 6.759395 26 C 7.158761 7.707345 8.051244 8.348487 8.088227 27 C 8.344436 8.780521 8.989898 9.289297 9.132077 28 C 8.571600 8.888122 8.870493 9.091327 9.043231 29 C 7.673162 7.947818 7.781407 7.900275 7.884328 30 C 6.366641 6.747097 6.681198 6.777040 6.654761 31 C 9.926508 10.166006 10.062816 10.287526 10.314715 32 H 5.547918 6.175780 6.866621 6.523794 5.705836 33 H 5.512893 6.113487 6.001798 4.919346 3.920718 34 H 1.082050 2.112241 3.396722 3.865674 3.430139 35 H 3.310008 2.181165 1.088784 2.160803 3.326642 36 H 3.477889 4.395109 4.393062 3.715335 2.709088 37 H 5.579807 6.383967 7.202836 7.607884 7.135626 38 H 7.262758 7.902340 8.425698 8.775900 8.434508 39 H 9.230223 9.676627 9.956830 10.306479 10.140661 40 H 8.130259 8.300104 7.946739 7.990435 8.072176 41 H 5.773800 6.113646 5.892865 5.864422 5.763615 42 H 4.309107 5.251081 5.278630 4.281491 2.974909 43 H 4.676292 5.872768 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477326 0.000000 23 C 3.889222 2.423811 0.000000 24 C 3.612476 2.217091 1.367488 0.000000 25 C 4.864816 3.588829 2.539550 1.475933 0.000000 26 C 6.093769 4.721071 3.028406 2.508344 1.400613 27 C 7.279638 5.973839 4.409648 3.779564 2.421903 28 C 7.451654 6.309443 5.209117 4.270231 2.794428 29 C 6.492867 5.521983 4.950440 3.765425 2.422061 30 C 5.133199 4.137148 3.768397 2.486312 1.400060 31 C 8.829838 7.727399 6.620206 5.705432 4.229644 32 H 6.295558 7.319441 9.048567 9.453981 10.879286 33 H 5.003035 6.456226 8.792548 8.603248 9.779534 34 H 2.953577 3.063212 4.299900 4.663574 5.987684 35 H 4.923028 5.324834 6.754012 6.299538 6.963195 36 H 1.085130 2.130241 4.480262 3.914094 4.953213 37 H 4.931804 3.482819 1.080097 2.211367 2.943406 38 H 6.288227 4.840312 2.737459 2.738093 2.162742 39 H 8.220308 6.865123 5.070749 4.653156 3.404466 40 H 6.953945 6.157766 5.889757 4.632820 3.404748 41 H 4.484941 3.744550 4.035287 2.679156 2.147675 42 H 2.758854 4.154239 6.485976 6.219227 7.372976 43 H 3.082857 4.119964 6.095551 6.159753 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408070 1.399815 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912912 13.228076 13.598502 12.713184 11.340826 33 H 11.050878 12.175496 12.169791 11.034525 9.786419 34 H 6.960877 8.219562 8.620939 7.867458 6.542250 35 H 8.144822 8.962657 8.750661 7.670879 6.703629 36 H 6.255084 7.325333 7.327827 6.258812 4.971146 37 H 2.922579 4.252551 5.282352 5.303562 4.304188 38 H 1.084260 2.131106 3.384621 3.872555 3.402073 39 H 2.146664 1.083920 2.157527 3.407879 3.872075 40 H 3.872496 3.408043 2.156947 1.084046 2.147476 41 H 3.392740 3.871446 3.392173 2.144488 1.083309 42 H 8.613420 9.736011 9.783830 8.717456 7.449369 43 H 8.518302 9.747057 10.032132 9.150824 7.832908 31 32 33 34 35 31 C 0.000000 32 H 15.005981 0.000000 33 H 13.458545 4.166973 0.000000 34 H 10.007359 5.504177 6.080745 0.000000 35 H 9.852548 7.880738 6.996146 4.191203 0.000000 36 H 8.645961 6.865269 4.864228 3.963102 5.178093 37 H 6.621975 9.745318 9.770897 5.004979 7.557651 38 H 4.582943 11.781764 11.257342 6.905478 8.589087 39 H 2.675683 14.045652 13.147769 9.024926 9.916919 40 H 2.676306 13.175037 11.220755 8.448567 7.758009 41 H 4.595895 10.705900 8.914645 6.105172 5.945562 42 H 11.092685 5.195696 2.573308 4.785253 6.272260 43 H 11.397097 4.810886 3.530657 4.753938 7.326929 36 37 38 39 40 36 H 0.000000 37 H 5.552202 0.000000 38 H 6.591415 2.279760 0.000000 39 H 8.314073 4.705938 2.453803 0.000000 40 H 6.590651 6.321151 4.956566 4.303186 0.000000 41 H 4.194755 4.776270 4.296263 4.955353 2.475342 42 H 2.491791 7.491361 8.824365 10.690117 8.997705 43 H 3.227615 6.971437 8.518951 10.597331 9.609562 41 42 43 41 H 0.000000 42 H 6.657713 0.000000 43 H 7.235454 1.775805 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): 0.3258604 0.0643692 0.0619616 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 2863.8723206345 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 = 2863.8381726644 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000070 0.000049 -0.000029 Rot= 1.000000 -0.000001 0.000000 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1700 218. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001965 0.000000080 0.000000269 2 9 -0.000000260 -0.000001514 0.000000058 3 9 -0.000001285 0.000001358 0.000000214 4 8 0.000001298 0.000000822 0.000000074 5 1 0.000000969 0.000000640 -0.000000348 6 7 -0.000000204 0.000001745 0.000000551 7 7 0.000000508 0.000001495 -0.000000067 8 7 -0.000000131 0.000001640 0.000000063 9 7 0.000000147 -0.000000039 -0.000000493 10 7 -0.000000900 -0.000002107 0.000000220 11 6 0.000000982 0.000001865 -0.000000617 12 6 0.000000293 0.000002320 -0.000000402 13 6 0.000000723 0.000001730 0.000000325 14 6 0.000000812 -0.000000096 0.000000144 15 6 -0.000000569 0.000000845 0.000001660 16 6 0.000000093 -0.000000721 -0.000000247 17 6 -0.000000319 -0.000001163 -0.000000209 18 6 -0.000001235 -0.000000290 0.000000181 19 6 -0.000001472 -0.000001107 0.000000455 20 6 -0.000001107 0.000000697 -0.000000869 21 6 -0.000000127 0.000001325 -0.000001556 22 6 0.000000012 0.000000111 -0.000000139 23 6 0.000000501 -0.000000822 0.000000155 24 6 0.000000595 -0.000001083 0.000000085 25 6 0.000000332 -0.000001183 0.000000020 26 6 0.000000338 -0.000001302 0.000000297 27 6 0.000000456 -0.000002063 -0.000000364 28 6 -0.000000370 -0.000001241 0.000000329 29 6 -0.000000794 -0.000001116 -0.000000225 30 6 -0.000000479 -0.000000224 0.000000303 31 6 -0.000000859 -0.000001527 -0.000000351 32 1 0.000000957 0.000001447 0.000000029 33 1 -0.000000683 0.000002312 0.000000036 34 1 0.000000541 -0.000000536 0.000000088 35 1 -0.000001755 -0.000001404 0.000000114 36 1 -0.000000346 0.000000702 0.000000231 37 1 0.000001668 -0.000001059 -0.000000104 38 1 0.000001170 -0.000001231 -0.000000088 39 1 0.000000687 -0.000001828 -0.000000087 40 1 -0.000001433 -0.000000982 0.000000118 41 1 -0.000000978 -0.000000540 0.000000204 42 1 -0.000000337 0.000001875 0.000000001 43 1 0.000000597 0.000002167 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000188 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 25 26 DE= -3.37D-10 DEPred=-4.70D-10 R= 7.18D-01 Trust test= 7.18D-01 RLast= 2.47D-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 --- 0.00172 0.00213 0.00424 0.01024 0.01076 Eigenvalues --- 0.01206 0.01463 0.01529 0.01584 0.01789 Eigenvalues --- 0.01855 0.01878 0.01944 0.02008 0.02094 Eigenvalues --- 0.02100 0.02151 0.02156 0.02177 0.02186 Eigenvalues --- 0.02194 0.02212 0.02220 0.02251 0.02357 Eigenvalues --- 0.02449 0.02463 0.02502 0.02570 0.02622 Eigenvalues --- 0.02802 0.03282 0.04347 0.04759 0.05327 Eigenvalues --- 0.05703 0.05771 0.06619 0.06645 0.07172 Eigenvalues --- 0.08039 0.08072 0.09209 0.09974 0.12081 Eigenvalues --- 0.12932 0.15207 0.15723 0.15861 0.15961 Eigenvalues --- 0.15998 0.16000 0.16004 0.16028 0.16089 Eigenvalues --- 0.16513 0.17660 0.18314 0.19970 0.20925 Eigenvalues --- 0.21933 0.22198 0.22549 0.22932 0.23821 Eigenvalues --- 0.23989 0.24061 0.24211 0.24648 0.24939 Eigenvalues --- 0.24979 0.25014 0.25803 0.25928 0.26801 Eigenvalues --- 0.28724 0.30030 0.30658 0.31228 0.31989 Eigenvalues --- 0.32885 0.33207 0.34411 0.34830 0.34979 Eigenvalues --- 0.35035 0.35128 0.35242 0.35334 0.35397 Eigenvalues --- 0.35431 0.35452 0.35547 0.35679 0.35754 Eigenvalues --- 0.35960 0.35981 0.36441 0.40082 0.40558 Eigenvalues --- 0.41972 0.42545 0.44208 0.45815 0.46262 Eigenvalues --- 0.46652 0.47869 0.48117 0.48965 0.49386 Eigenvalues --- 0.50161 0.51138 0.51276 0.52217 0.53426 Eigenvalues --- 0.54425 0.56598 0.56907 0.58034 0.60655 Eigenvalues --- 0.64389 0.67337 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.53639304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71896393D-03 Quartic linear search produced a step of -0.21934. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 0.00000 0.00000 0.00000 0.00000 2.98070 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99797 -0.00000 -0.00000 -0.00001 -0.00001 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 -0.00000 0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 0.00000 -0.00000 2.53012 R32 2.79174 0.00000 -0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64405 0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86625 0.00000 0.00000 -0.00001 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 0.00000 1.79370 A5 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00030 -0.00000 -0.00000 0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 0.00000 2.12391 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 -0.00000 0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92418 -0.00000 -0.00000 0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 -0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96267 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 0.00000 1.90547 A21 1.97551 -0.00000 -0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 -0.00000 0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 -0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00001 -0.00000 0.00000 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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 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.732202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726944 5.241219 7.313459 2 9 0 -1.081502 8.017235 3.886938 3 9 0 3.942248 9.708325 4.065605 4 8 0 3.113862 5.632784 4.849586 5 1 0 3.282219 5.418401 3.910326 6 7 0 5.206580 7.486681 0.927434 7 7 0 4.349692 6.049009 2.434245 8 7 0 4.957407 7.084162 3.062042 9 7 0 2.067104 7.504715 8.473851 10 7 0 -0.540317 9.410988 15.373957 11 6 0 4.523225 6.339396 1.157370 12 6 0 5.457239 7.928534 2.149193 13 6 0 4.960822 7.154141 4.513293 14 6 0 3.562572 6.916579 5.053935 15 6 0 2.450216 8.030543 4.955527 16 6 0 1.092336 7.559647 4.617179 17 6 0 0.152976 8.435615 4.211333 18 6 0 0.395539 9.854199 4.353846 19 6 0 1.685246 10.264616 4.333275 20 6 0 2.693385 9.394646 4.472617 21 6 0 3.119391 7.537972 6.306974 22 6 0 2.338105 6.871785 7.369180 23 6 0 1.066706 5.465525 8.879427 24 6 0 1.345895 6.720249 9.346059 25 6 0 0.942435 7.281840 10.649982 26 6 0 0.409335 6.470495 11.659556 27 6 0 0.024242 7.012939 12.874892 28 6 0 0.174647 8.386438 13.099307 29 6 0 0.712765 9.206883 12.101821 30 6 0 1.092250 8.653152 10.889205 31 6 0 -0.220666 8.953031 14.357299 32 1 0 4.143891 5.700310 0.373408 33 1 0 5.982931 8.833400 2.414327 34 1 0 0.856068 6.508078 4.713153 35 1 0 -0.443240 10.491888 4.628171 36 1 0 3.765248 8.310248 6.711899 37 1 0 0.508593 4.673555 9.356819 38 1 0 0.301199 5.402494 11.506912 39 1 0 -0.386222 6.377515 13.651191 40 1 0 0.829908 10.270112 12.277826 41 1 0 1.509345 9.282319 10.112198 42 1 0 5.360605 8.120229 4.807236 43 1 0 5.603776 6.364106 4.909146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228258 0.000000 3 F 5.950728 5.303751 0.000000 4 O 2.854389 4.920709 4.232125 0.000000 5 H 3.745876 5.079030 4.343178 0.978015 0.000000 6 N 7.611260 6.969944 4.047512 4.816604 4.108356 7 N 5.598041 5.956686 4.027150 2.744885 1.927688 8 N 5.648617 6.165995 2.987292 2.949656 2.510099 9 N 2.566249 5.587143 5.273015 4.211309 5.162845 10 N 9.354093 11.583912 12.168016 11.763937 12.726640 11 C 6.850009 6.455901 4.488324 4.014731 3.157071 12 C 6.914218 6.766296 3.022497 4.249000 3.759397 13 C 4.685955 6.135710 2.785996 2.416378 2.488789 14 C 3.358841 4.913323 2.985765 1.375220 1.905512 15 C 3.723345 3.689863 2.415175 2.490160 2.933932 16 C 3.612169 2.338420 3.611515 2.802389 3.143273 17 C 4.722788 1.343209 3.999951 4.126751 4.357333 18 C 5.640172 2.402934 3.561391 5.045333 5.310926 19 C 5.841040 3.592330 2.339907 4.874565 5.120059 20 C 5.123998 4.060794 1.350449 3.804013 4.058746 21 C 2.868274 4.871732 3.226648 2.398698 3.203595 22 C 1.742231 5.013160 4.640349 2.912950 3.868766 23 C 1.714200 6.004245 7.031569 4.523100 5.440835 24 C 2.542478 6.113626 6.599457 4.952430 5.915349 25 C 3.988982 7.097597 7.631560 6.409296 7.373599 26 C 4.704867 8.064031 8.979594 7.375088 8.331323 27 C 6.080109 9.111235 10.010964 8.709542 9.670596 28 C 6.765949 9.304942 9.876738 9.180386 10.144142 29 C 6.299481 8.492288 8.675354 8.434119 9.383778 30 C 4.982979 7.359437 7.469765 7.048868 7.997770 31 C 8.196732 10.547284 11.127411 10.608474 11.571649 32 H 7.363200 6.709528 5.453179 4.593658 3.651266 33 H 7.417458 7.262295 2.767057 4.940242 4.603702 34 H 3.020754 2.591208 4.492817 2.425364 2.778154 35 H 6.284107 2.660961 4.490318 6.026018 6.335189 36 H 3.733028 5.617584 2.998136 3.325858 4.055233 37 H 2.445801 6.605164 8.070677 5.293647 6.157279 38 H 4.432133 8.173905 9.336512 7.230774 8.160567 39 H 6.776686 9.925357 11.032379 9.501234 10.452837 40 H 7.123158 8.895839 8.800161 9.049862 9.978376 41 H 4.920445 6.860524 6.531599 6.602171 7.519054 42 H 5.270042 6.508325 2.254729 3.352168 3.524771 43 H 4.698024 6.962090 3.828320 2.595776 2.698450 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618620 6.149665 0.000000 10 N 15.666263 14.235562 13.682920 7.618660 0.000000 11 C 1.355030 1.320927 2.090686 7.805216 15.400827 12 C 1.323162 2.200120 1.340183 7.188458 14.596668 13 C 3.609621 2.432537 1.452941 4.917573 12.381838 14 C 4.478368 2.869671 2.437475 3.778644 11.382382 15 C 4.911095 3.727110 3.281299 3.577971 10.926692 16 C 5.526892 4.202094 4.193245 3.978330 11.036362 17 C 6.101097 5.144547 5.121509 4.764402 11.226583 18 C 6.363297 5.813748 5.491129 5.028782 11.068654 19 C 5.631737 5.336378 4.736914 4.990715 11.295063 20 C 4.746030 4.253423 3.529001 4.469222 11.370853 21 C 5.770480 4.327665 3.756838 2.409101 9.955492 22 C 7.078300 5.392312 5.045521 1.301668 8.877461 23 C 9.190093 7.256640 7.183279 2.307289 7.767117 24 C 9.293307 7.566144 7.257019 1.377054 6.865378 25 C 10.618513 8.979288 8.586961 2.459695 5.389597 26 C 11.799349 10.040440 9.745706 3.737182 4.831677 27 C 13.031608 11.342213 10.983315 4.876914 3.509229 28 C 13.201681 11.689231 11.194525 5.074808 2.595170 29 C 12.166363 10.800992 10.209825 4.230104 3.509807 30 C 10.840906 9.427557 8.869365 2.846609 4.832452 31 C 14.559067 13.095065 12.565346 6.476610 1.159954 32 H 2.151133 2.100237 3.131391 8.554887 16.147055 33 H 2.151098 3.228111 2.128631 7.336003 14.520275 34 H 5.849468 4.196377 4.458589 4.074647 11.136854 35 H 7.392373 6.893815 6.575130 5.478530 10.800448 36 H 6.017951 4.873716 4.030631 2.576247 9.735541 37 H 10.051830 8.035418 8.076335 3.350232 7.729775 38 H 11.846178 9.955981 9.788978 4.091114 5.632957 39 H 13.942871 12.180175 11.882078 5.839027 3.491937 40 H 12.479349 11.273983 10.588541 4.862952 3.493083 41 H 10.062492 8.801865 8.150198 2.480958 5.648342 42 H 3.934205 3.308018 2.069228 4.966897 12.171381 43 H 4.155956 2.792338 2.085202 5.149384 12.511819 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054530 3.612663 1.517838 0.000000 15 C 4.645788 4.114377 2.695699 1.577319 0.000000 16 C 5.022976 5.027863 3.891068 2.589663 1.476502 17 C 5.728866 5.713559 4.984852 3.826590 2.448514 18 C 6.293576 5.847177 5.306369 4.376052 2.812373 19 C 5.792051 4.945242 4.520714 3.905515 2.442019 20 C 4.865566 3.897008 3.187913 2.689653 1.467348 21 C 5.470444 4.785939 2.599132 1.467190 1.586452 22 C 6.606419 6.172032 3.887732 2.619482 2.679741 23 C 8.505371 8.404715 6.089227 4.792629 4.887781 24 C 8.791764 8.376036 6.050751 4.834722 4.713085 25 C 10.189207 9.647024 7.336395 6.189853 5.938078 26 C 11.279947 10.865276 8.500146 7.333221 7.179342 27 C 12.569600 12.058043 9.711133 8.584663 8.344892 28 C 12.872854 12.166365 9.906849 8.852487 8.463216 29 C 11.938304 11.099505 8.935631 7.939748 7.447955 30 C 10.575144 9.796224 7.606914 6.570278 6.118844 31 C 14.267927 13.502816 11.268908 10.247566 9.817226 32 H 1.080241 3.137400 4.463143 4.870788 5.412424 33 H 3.151307 1.079551 2.875809 4.062003 4.425195 34 H 5.110782 5.455489 4.160090 2.758291 2.217646 35 H 7.345436 6.894329 6.352766 5.386152 3.812803 36 H 5.942355 4.881273 2.756783 2.175371 2.211875 37 H 9.280262 9.329194 7.031031 5.733477 5.866058 38 H 11.216787 10.978730 8.584350 7.387146 7.378724 39 H 13.423848 12.994139 10.615800 9.476095 9.294754 40 H 12.359437 11.379121 9.330686 8.420110 7.826694 41 H 9.896122 8.990442 6.913001 5.949664 5.389197 42 H 4.146577 2.666698 1.086073 2.177741 2.915544 43 H 3.904360 3.175885 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741269 4.074186 3.658804 2.644539 22 C 3.098162 4.146366 4.664826 4.599374 3.857607 23 C 4.748975 5.607801 6.339701 6.639379 6.124055 24 C 4.809490 5.543550 5.970512 6.148634 5.720015 25 C 6.041056 6.588675 6.823302 7.024920 6.759409 26 C 7.158759 7.707363 8.051277 8.348515 8.088241 27 C 8.344432 8.780537 8.989931 9.289325 9.132091 28 C 8.571595 8.888136 8.870525 9.091357 9.043246 29 C 7.673157 7.947831 7.781438 7.900305 7.884343 30 C 6.366637 6.747112 6.681230 6.777069 6.654776 31 C 9.926502 10.166019 10.062847 10.287556 10.314730 32 H 5.547857 6.175676 6.866500 6.523677 5.705751 33 H 5.512977 6.113579 6.001892 4.919435 3.920799 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181166 1.088785 2.160803 3.326643 36 H 3.477890 4.395118 4.393079 3.715349 2.709095 37 H 5.579828 6.384010 7.202889 7.607921 7.135646 38 H 7.262757 7.902358 8.425731 8.775926 8.434521 39 H 9.230219 9.676643 9.956863 10.306507 10.140674 40 H 8.130253 8.300116 7.946769 7.990465 8.072192 41 H 5.773797 6.113661 5.892897 5.864452 5.763632 42 H 4.309117 5.251092 5.278645 4.281506 2.974924 43 H 4.676287 5.872761 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889224 2.423812 0.000000 24 C 3.612478 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539549 1.475933 0.000000 26 C 6.093771 4.721071 3.028402 2.508344 1.400613 27 C 7.279640 5.973839 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209116 4.270231 2.794428 29 C 6.492870 5.521984 4.950440 3.765425 2.422060 30 C 5.133202 4.137148 3.768398 2.486312 1.400060 31 C 8.829842 7.727399 6.620204 5.705432 4.229643 32 H 6.295539 7.319429 9.048566 9.453969 10.879271 33 H 5.003069 6.456257 8.792574 8.603280 9.779568 34 H 2.953571 3.063201 4.299898 4.663558 5.987663 35 H 4.923041 5.324862 6.754068 6.299582 6.963239 36 H 1.085130 2.130242 4.480262 3.914098 4.953220 37 H 4.931805 3.482820 1.080098 2.211368 2.943406 38 H 6.288229 4.840313 2.737454 2.738093 2.162743 39 H 8.220310 6.865123 5.070745 4.653155 3.404466 40 H 6.953948 6.157767 5.889758 4.632821 3.404748 41 H 4.484944 3.744551 4.035290 2.679158 2.147676 42 H 2.758854 4.154235 6.485965 6.219224 7.372977 43 H 3.082865 4.119965 6.095538 6.159756 7.451680 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912902 13.228062 13.598481 12.713157 11.340801 33 H 11.050908 12.175528 12.169829 11.034568 9.786460 34 H 6.960855 8.219539 8.620914 7.867433 6.542228 35 H 8.144867 8.962703 8.750705 7.670921 6.703672 36 H 6.255090 7.325341 7.327837 6.258823 4.971155 37 H 2.922575 4.252547 5.282351 5.303564 4.304190 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613418 9.736012 9.783836 8.717465 7.449376 43 H 8.518308 9.747066 10.032148 9.150844 7.832924 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458585 4.166974 0.000000 34 H 10.007333 5.504149 6.080826 0.000000 35 H 9.852591 7.880609 6.996239 4.191200 0.000000 36 H 8.645971 6.865247 4.864251 3.963097 5.178113 37 H 6.621973 9.745322 9.770920 5.004983 7.557718 38 H 4.582943 11.781761 11.257366 6.905459 8.589132 39 H 2.675683 14.045641 13.147798 9.024902 9.916965 40 H 2.676306 13.175005 11.220803 8.448543 7.758049 41 H 4.595895 10.705870 8.914692 6.105152 5.945603 42 H 11.092693 5.195694 2.573309 4.785262 6.272276 43 H 11.397116 4.810906 3.530622 4.753933 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591420 2.279750 0.000000 39 H 8.314080 4.705932 2.453802 0.000000 40 H 6.590663 6.321153 4.956566 4.303187 0.000000 41 H 4.194765 4.776275 4.296264 4.955353 2.475341 42 H 2.491788 7.491347 8.824359 10.690117 8.997718 43 H 3.227626 6.971416 8.518952 10.597339 9.609586 41 42 43 41 H 0.000000 42 H 6.657723 0.000000 43 H 7.235474 1.775805 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): 0.3258612 0.0643692 0.0619615 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 2863.8725116619 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 = 2863.8383636770 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000051 -0.000029 0.000018 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 3.44D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2088 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2429 2002. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001234 -0.000000324 -0.000000093 2 9 -0.000000002 -0.000001499 0.000000134 3 9 -0.000000895 0.000001283 0.000000072 4 8 0.000001510 0.000000845 -0.000000001 5 1 0.000001024 0.000000889 -0.000000150 6 7 0.000000078 0.000002433 0.000000153 7 7 0.000000717 0.000001180 0.000000078 8 7 0.000000249 0.000001632 -0.000000028 9 7 0.000000136 0.000000000 -0.000000112 10 7 -0.000001061 -0.000001804 0.000000288 11 6 0.000000910 0.000001937 0.000000252 12 6 -0.000000213 0.000001908 -0.000000904 13 6 0.000000413 0.000001905 -0.000000202 14 6 0.000000062 -0.000000517 0.000000067 15 6 0.000000025 0.000001027 0.000000456 16 6 -0.000000103 -0.000000500 -0.000000044 17 6 -0.000000788 -0.000001514 -0.000000055 18 6 -0.000001147 -0.000000236 0.000000103 19 6 -0.000001483 -0.000000260 0.000000196 20 6 -0.000001534 -0.000000005 0.000000114 21 6 0.000000072 0.000001217 -0.000001011 22 6 0.000000310 -0.000000041 0.000000259 23 6 0.000001258 -0.000000865 -0.000000187 24 6 0.000000443 -0.000000683 0.000000081 25 6 0.000000238 -0.000000938 -0.000000092 26 6 0.000000558 -0.000001329 0.000000000 27 6 0.000000297 -0.000001642 0.000000069 28 6 -0.000000458 -0.000001192 0.000000191 29 6 -0.000000840 -0.000001031 0.000000005 30 6 -0.000000524 -0.000000642 0.000000192 31 6 -0.000000603 -0.000002079 -0.000000318 32 1 0.000001060 0.000001430 0.000000053 33 1 -0.000000705 0.000002295 0.000000152 34 1 0.000000648 -0.000000591 -0.000000030 35 1 -0.000001720 -0.000001495 0.000000136 36 1 -0.000000459 0.000000738 0.000000283 37 1 0.000001638 -0.000000974 -0.000000175 38 1 0.000001187 -0.000001194 -0.000000071 39 1 0.000000712 -0.000001754 -0.000000112 40 1 -0.000001481 -0.000001065 0.000000134 41 1 -0.000000971 -0.000000553 0.000000109 42 1 -0.000000431 0.000001905 0.000000032 43 1 0.000000642 0.000002105 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000922 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 0.000000116 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 25 27 DE= -8.59D-11 DEPred=-9.73D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.95D-04 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 --- 0.00153 0.00219 0.00320 0.00969 0.01072 Eigenvalues --- 0.01217 0.01454 0.01546 0.01590 0.01790 Eigenvalues --- 0.01855 0.01877 0.01935 0.02005 0.02091 Eigenvalues --- 0.02100 0.02151 0.02158 0.02174 0.02186 Eigenvalues --- 0.02190 0.02212 0.02220 0.02228 0.02372 Eigenvalues --- 0.02446 0.02470 0.02511 0.02590 0.02602 Eigenvalues --- 0.02822 0.03330 0.04565 0.04746 0.05291 Eigenvalues --- 0.05681 0.05799 0.06632 0.06678 0.07214 Eigenvalues --- 0.07771 0.08073 0.09137 0.09945 0.12211 Eigenvalues --- 0.13000 0.15032 0.15634 0.15850 0.15962 Eigenvalues --- 0.15988 0.15998 0.16003 0.16006 0.16099 Eigenvalues --- 0.16535 0.17634 0.18493 0.19926 0.20909 Eigenvalues --- 0.21947 0.22168 0.22798 0.22924 0.23835 Eigenvalues --- 0.24005 0.24211 0.24272 0.24587 0.24972 Eigenvalues --- 0.24996 0.25114 0.25828 0.25910 0.27145 Eigenvalues --- 0.28697 0.29912 0.30596 0.31159 0.31536 Eigenvalues --- 0.32559 0.33191 0.34357 0.34785 0.34947 Eigenvalues --- 0.35005 0.35119 0.35223 0.35349 0.35387 Eigenvalues --- 0.35415 0.35444 0.35565 0.35633 0.35752 Eigenvalues --- 0.35959 0.35966 0.36277 0.40200 0.40489 Eigenvalues --- 0.41948 0.42544 0.44258 0.45797 0.46376 Eigenvalues --- 0.46656 0.47847 0.48362 0.48816 0.49498 Eigenvalues --- 0.50516 0.50613 0.51218 0.52322 0.53528 Eigenvalues --- 0.54563 0.56666 0.56952 0.57994 0.60225 Eigenvalues --- 0.64381 0.66092 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.41565819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53049626D-03 Quartic linear search produced a step of -0.03362. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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0.00000 0.00000 2.58418 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 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 -0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 -0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 -0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 -0.00000 0.00000 0.00000 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3.14128 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 0.000250 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.483186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241234 7.313448 2 9 0 -1.081504 8.017184 3.886891 3 9 0 3.942224 9.708331 4.065599 4 8 0 3.113879 5.632785 4.849597 5 1 0 3.282238 5.418402 3.910337 6 7 0 5.206590 7.486689 0.927445 7 7 0 4.349715 6.049013 2.434261 8 7 0 4.957416 7.084176 3.062055 9 7 0 2.067099 7.504718 8.473854 10 7 0 -0.540262 9.410981 15.373983 11 6 0 4.523248 6.339398 1.157385 12 6 0 5.457242 7.928549 2.149203 13 6 0 4.960823 7.154164 4.513305 14 6 0 3.562572 6.916587 5.053940 15 6 0 2.450203 8.030537 4.955517 16 6 0 1.092332 7.559625 4.617157 17 6 0 0.152966 8.435579 4.211297 18 6 0 0.395511 9.854168 4.353804 19 6 0 1.685214 10.264598 4.333247 20 6 0 2.693361 9.394640 4.472601 21 6 0 3.119373 7.537983 6.306971 22 6 0 2.338089 6.871793 7.369178 23 6 0 1.066679 5.465537 8.879419 24 6 0 1.345883 6.720255 9.346059 25 6 0 0.942434 7.281843 10.649987 26 6 0 0.409281 6.470506 11.659541 27 6 0 0.024202 7.012947 12.874882 28 6 0 0.174675 8.386435 13.099324 29 6 0 0.712846 9.206871 12.101859 30 6 0 1.092315 8.653143 10.889237 31 6 0 -0.220624 8.953024 14.357321 32 1 0 4.143923 5.700304 0.373426 33 1 0 5.982924 8.833421 2.414335 34 1 0 0.856075 6.508053 4.713132 35 1 0 -0.443279 10.491847 4.628116 36 1 0 3.765218 8.310268 6.711898 37 1 0 0.508560 4.673569 9.356807 38 1 0 0.301088 5.402514 11.506875 39 1 0 -0.386305 6.377530 13.651163 40 1 0 0.830041 10.270090 12.277885 41 1 0 1.509450 9.282303 10.112247 42 1 0 5.360589 8.120260 4.807245 43 1 0 5.603785 6.364141 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228229 0.000000 3 F 5.950722 5.303749 0.000000 4 O 2.854393 4.920710 4.232124 0.000000 5 H 3.745877 5.079021 4.343175 0.978015 0.000000 6 N 7.611259 6.969926 4.047508 4.816604 4.108356 7 N 5.598042 5.956674 4.027147 2.744883 1.927687 8 N 5.648624 6.165989 2.987291 2.949656 2.510101 9 N 2.566249 5.587177 5.273017 4.211309 5.162845 10 N 9.354095 11.583993 12.168017 11.763937 12.726640 11 C 6.850006 6.455882 4.488319 4.014729 3.157069 12 C 6.914222 6.766285 3.022495 4.249001 3.759398 13 C 4.685967 6.135707 2.785992 2.416379 2.488792 14 C 3.358845 4.913324 2.985764 1.375220 1.905511 15 C 3.723332 3.689863 2.415175 2.490160 2.933927 16 C 3.612148 2.338420 3.611514 2.802390 3.143265 17 C 4.722762 1.343209 3.999950 4.126753 4.357325 18 C 5.640149 2.402934 3.561390 5.045335 5.310920 19 C 5.841021 3.592329 2.339907 4.874566 5.120054 20 C 5.123985 4.060794 1.350448 3.804013 4.058742 21 C 2.868275 4.871733 3.226646 2.398698 3.203592 22 C 1.742231 5.013168 4.640347 2.912950 3.868765 23 C 1.714200 6.004242 7.031565 4.523103 5.440836 24 C 2.542478 6.113652 6.599457 4.952431 5.915350 25 C 3.988982 7.097642 7.631562 6.409297 7.373599 26 C 4.704868 8.064039 8.979596 7.375091 8.331324 27 C 6.080110 9.111260 10.010967 8.709544 9.670597 28 C 6.765950 9.305012 9.876741 9.180387 10.144143 29 C 6.299483 8.492393 8.675357 8.434119 9.383779 30 C 4.982981 7.359536 7.469768 7.048867 7.997771 31 C 8.196733 10.547361 11.127414 10.608474 11.571650 32 H 7.363192 6.709505 5.453174 4.593654 3.651262 33 H 7.417464 7.262287 2.767056 4.940242 4.603703 34 H 3.020733 2.591209 4.492815 2.425365 2.778144 35 H 6.284081 2.660959 4.490319 6.026020 6.335182 36 H 3.733033 5.617587 2.998134 3.325857 4.055231 37 H 2.445800 6.605153 8.070672 5.293649 6.157280 38 H 4.432134 8.173874 9.336515 7.230780 8.160570 39 H 6.776687 9.925360 11.032381 9.501237 10.452838 40 H 7.123160 8.895975 8.800165 9.049861 9.978377 41 H 4.920447 6.860657 6.531603 6.602171 7.519055 42 H 5.270054 6.508321 2.254721 3.352168 3.524772 43 H 4.698046 6.962089 3.828315 2.595778 2.698456 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173433 6.618617 6.149664 0.000000 10 N 15.666258 14.235558 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188457 14.596659 13 C 3.609621 2.432537 1.452941 4.917568 12.381821 14 C 4.478367 2.869668 2.437475 3.778644 11.382379 15 C 4.911089 3.727105 3.281298 3.577982 10.926708 16 C 5.526881 4.202086 4.193241 3.978354 11.036403 17 C 6.101081 5.144537 5.121503 4.764431 11.226643 18 C 6.363283 5.813740 5.491125 5.028810 11.068714 19 C 5.631727 5.336372 4.736911 4.990731 11.295099 20 C 4.746022 4.253417 3.528999 4.469232 11.370871 21 C 5.770477 4.327662 3.756838 2.409101 9.955488 22 C 7.078299 5.392310 5.045522 1.301668 8.877459 23 C 9.190092 7.256640 7.183283 2.307289 7.767120 24 C 9.293306 7.566143 7.257019 1.377054 6.865378 25 C 10.618512 8.979286 8.586959 2.459695 5.389597 26 C 11.799350 10.040441 9.745712 3.737185 4.831678 27 C 13.031609 11.342213 10.983318 4.876917 3.509229 28 C 13.201679 11.689228 11.194519 5.074807 2.595170 29 C 12.166359 10.800988 10.209813 4.230100 3.509805 30 C 10.840902 9.427553 8.869354 2.846604 4.832450 31 C 14.559064 13.095062 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131389 8.554885 16.147057 33 H 2.151098 3.228111 2.128630 7.336000 14.520262 34 H 5.849456 4.196366 4.458585 4.074672 11.136897 35 H 7.392358 6.893806 6.575126 5.478562 10.800525 36 H 6.017950 4.873714 4.030632 2.576239 9.735525 37 H 10.051829 8.035419 8.076339 3.350232 7.729781 38 H 11.846184 9.955986 9.788992 4.091121 5.632957 39 H 13.942873 12.180177 11.882084 5.839030 3.491939 40 H 12.479342 11.273976 10.588523 4.862946 3.493082 41 H 10.062487 8.801860 8.150181 2.480949 5.648340 42 H 3.934205 3.308018 2.069228 4.966889 12.171358 43 H 4.155959 2.792340 2.085203 5.149374 12.511790 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612663 1.517839 0.000000 15 C 4.645780 4.114375 2.695699 1.577319 0.000000 16 C 5.022964 5.027856 3.891067 2.589665 1.476503 17 C 5.728850 5.713550 4.984849 3.826591 2.448514 18 C 6.293562 5.847169 5.306367 4.376054 2.812374 19 C 5.792041 4.945237 4.520712 3.905515 2.442019 20 C 4.865558 3.897004 3.187910 2.689652 1.467348 21 C 5.470440 4.785939 2.599133 1.467190 1.586451 22 C 6.606416 6.172032 3.887734 2.619483 2.679742 23 C 8.505369 8.404717 6.089233 4.792631 4.887777 24 C 8.791762 8.376036 6.050750 4.834723 4.713091 25 C 10.189206 9.647022 7.336390 6.189853 5.938089 26 C 11.279946 10.865280 8.500153 7.333225 7.179345 27 C 12.569599 12.058045 9.711135 8.584666 8.344898 28 C 12.872853 12.166360 9.906837 8.852486 8.463231 29 C 11.938303 11.099494 8.935607 7.939742 7.447978 30 C 10.575143 9.796214 7.606891 6.570273 6.118867 31 C 14.267925 13.502809 11.268893 10.247563 9.817242 32 H 1.080241 3.137399 4.463142 4.870783 5.412415 33 H 3.151307 1.079551 2.875808 4.062003 4.425194 34 H 5.110767 5.455482 4.160089 2.758292 2.217646 35 H 7.345421 6.894320 6.352766 5.386154 3.812805 36 H 5.942353 4.881274 2.756784 2.175371 2.211875 37 H 9.280260 9.329196 7.031038 5.733479 5.866052 38 H 11.216788 10.978743 8.584371 7.387156 7.378719 39 H 13.423847 12.994144 10.615808 9.476100 9.294755 40 H 12.359435 11.379104 9.330652 8.420101 7.826724 41 H 9.896121 8.990427 6.912966 5.949655 5.389230 42 H 4.146575 2.666698 1.086073 2.177740 2.915541 43 H 3.904363 3.175886 1.092815 2.119600 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741270 4.074187 3.658802 2.644537 22 C 3.098167 4.146372 4.664831 4.599374 3.857607 23 C 4.748972 5.607796 6.339695 6.639371 6.124049 24 C 4.809506 5.543570 5.970530 6.148642 5.720019 25 C 6.041082 6.588710 6.823335 7.024938 6.759419 26 C 7.158764 7.707369 8.051282 8.348516 8.088243 27 C 8.344446 8.780556 8.989949 9.289334 9.132097 28 C 8.571631 8.888189 8.870576 9.091387 9.043262 29 C 7.673213 7.947913 7.781520 7.900356 7.884369 30 C 6.366692 6.747191 6.681308 6.777117 6.654801 31 C 9.926541 10.166077 10.062904 10.287590 10.314748 32 H 5.547841 6.175656 6.866483 6.523666 5.705742 33 H 5.512973 6.113572 6.001887 4.919431 3.920797 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310008 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395120 4.393081 3.715347 2.709094 37 H 5.579820 6.383999 7.202876 7.607908 7.135638 38 H 7.262741 7.902334 8.425709 8.775911 8.434515 39 H 9.230221 9.676645 9.956864 10.306505 10.140675 40 H 8.130324 8.300223 7.946878 7.990533 8.072226 41 H 5.773874 6.113771 5.893009 5.864523 5.763668 42 H 4.309114 5.251088 5.278641 4.281500 2.974918 43 H 4.676287 5.872760 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889224 2.423812 0.000000 24 C 3.612478 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400614 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209118 4.270232 2.794428 29 C 6.492864 5.521981 4.950444 3.765426 2.422061 30 C 5.133196 4.137146 3.768402 2.486312 1.400061 31 C 8.829839 7.727398 6.620206 5.705432 4.229643 32 H 6.295533 7.319424 9.048561 9.453966 10.879269 33 H 5.003069 6.456258 8.792577 8.603279 9.779565 34 H 2.953573 3.063209 4.299899 4.663577 5.987691 35 H 4.923044 5.324868 6.754061 6.299603 6.963280 36 H 1.085130 2.130241 4.480262 3.914094 4.953212 37 H 4.931805 3.482820 1.080097 2.211368 2.943409 38 H 6.288239 4.840320 2.737449 2.738095 2.162743 39 H 8.220315 6.865126 5.070743 4.653156 3.404466 40 H 6.953938 6.157762 5.889762 4.632821 3.404748 41 H 4.484933 3.744546 4.035295 2.679158 2.147676 42 H 2.758854 4.154236 6.485970 6.219221 7.372969 43 H 3.082866 4.119967 6.095548 6.159752 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454162 3.720396 32 H 11.912899 13.228059 13.598482 12.713161 11.340805 33 H 11.050913 12.175530 12.169820 11.034551 9.786445 34 H 6.960864 8.219555 8.620953 7.867491 6.542284 35 H 8.144874 8.962725 8.750771 7.671025 6.703769 36 H 6.255094 7.325341 7.327824 6.258798 4.971130 37 H 2.922571 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613425 9.736013 9.783820 8.717433 7.449346 43 H 8.518317 9.747066 10.032126 9.150804 7.832886 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458574 4.166973 0.000000 34 H 10.007375 5.504131 6.080821 0.000000 35 H 9.852664 7.880590 6.996234 4.191201 0.000000 36 H 8.645957 6.865243 4.864253 3.963100 5.178116 37 H 6.621978 9.745316 9.770923 5.004978 7.557703 38 H 4.582941 11.781755 11.257383 6.905445 8.589105 39 H 2.675683 14.045637 13.147805 9.024907 9.916967 40 H 2.676306 13.175011 11.220777 8.448614 7.758188 41 H 4.595894 10.705877 8.914668 6.105227 5.945741 42 H 11.092673 5.195692 2.573308 4.785260 6.272273 43 H 11.397090 4.810908 3.530620 4.753934 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552202 0.000000 38 H 6.591437 2.279737 0.000000 39 H 8.314086 4.705929 2.453800 0.000000 40 H 6.590628 6.321163 4.956566 4.303187 0.000000 41 H 4.194724 4.776285 4.296265 4.955353 2.475340 42 H 2.491790 7.491353 8.824383 10.690126 8.997672 43 H 3.227626 6.971430 8.518982 10.597350 9.609530 41 42 43 41 H 0.000000 42 H 6.657677 0.000000 43 H 7.235418 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8722145278 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 = 2863.8380665497 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000017 -0.000021 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 3.89D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2703 2502. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001361 -0.000000315 -0.000000078 2 9 0.000000091 -0.000001506 0.000000141 3 9 -0.000000975 0.000001433 0.000000029 4 8 0.000001383 0.000000986 0.000000210 5 1 0.000001169 0.000000604 -0.000000438 6 7 0.000000125 0.000002070 0.000000295 7 7 0.000000939 0.000001679 -0.000000349 8 7 0.000000222 0.000001888 0.000000567 9 7 0.000000023 -0.000000247 -0.000000289 10 7 -0.000000936 -0.000002040 0.000000040 11 6 0.000000590 0.000001381 -0.000000123 12 6 -0.000000217 0.000001952 -0.000000414 13 6 0.000000431 0.000001775 -0.000000113 14 6 -0.000000181 -0.000000169 0.000000062 15 6 -0.000000120 0.000000947 0.000000338 16 6 0.000000016 -0.000000502 -0.000000013 17 6 -0.000000936 -0.000001360 -0.000000143 18 6 -0.000001021 -0.000000718 0.000000185 19 6 -0.000001358 -0.000000295 0.000000020 20 6 -0.000001683 0.000000417 0.000000115 21 6 0.000000270 0.000000824 -0.000000499 22 6 0.000000333 0.000000226 0.000000102 23 6 0.000001283 -0.000000621 -0.000000210 24 6 0.000000377 -0.000000680 0.000000100 25 6 0.000000252 -0.000000961 -0.000000011 26 6 0.000000607 -0.000001093 -0.000000105 27 6 0.000000425 -0.000001441 -0.000000123 28 6 -0.000000412 -0.000001428 0.000000149 29 6 -0.000000902 -0.000001253 0.000000002 30 6 -0.000000558 -0.000000774 0.000000152 31 6 -0.000000844 -0.000001600 0.000000144 32 1 0.000001000 0.000001449 -0.000000193 33 1 -0.000000699 0.000002385 0.000000080 34 1 0.000000568 -0.000000648 -0.000000026 35 1 -0.000001708 -0.000001336 0.000000195 36 1 -0.000000415 0.000000866 0.000000227 37 1 0.000001628 -0.000001071 -0.000000073 38 1 0.000001253 -0.000001349 -0.000000112 39 1 0.000000706 -0.000001791 -0.000000008 40 1 -0.000001513 -0.000001000 0.000000166 41 1 -0.000000947 -0.000000548 0.000000041 42 1 -0.000000367 0.000001876 0.000000044 43 1 0.000000741 0.000001987 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000106 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 25 28 DE= -6.46D-11 DEPred=-2.48D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.17D-04 DXMaxT set to 1.50D-01 ITU= 0 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 --- 0.00159 0.00196 0.00276 0.00952 0.01067 Eigenvalues --- 0.01195 0.01432 0.01536 0.01575 0.01790 Eigenvalues --- 0.01853 0.01876 0.01939 0.02004 0.02092 Eigenvalues --- 0.02100 0.02151 0.02158 0.02163 0.02186 Eigenvalues --- 0.02190 0.02212 0.02219 0.02230 0.02369 Eigenvalues --- 0.02443 0.02471 0.02522 0.02591 0.02636 Eigenvalues --- 0.02819 0.03359 0.04461 0.04879 0.05325 Eigenvalues --- 0.05633 0.05806 0.06611 0.06708 0.07203 Eigenvalues --- 0.07649 0.08117 0.09082 0.09861 0.12146 Eigenvalues --- 0.13013 0.14914 0.15643 0.15855 0.15961 Eigenvalues --- 0.15993 0.16000 0.16004 0.16006 0.16096 Eigenvalues --- 0.16548 0.17622 0.18713 0.19862 0.20902 Eigenvalues --- 0.21949 0.22168 0.22813 0.22923 0.23795 Eigenvalues --- 0.24041 0.24238 0.24304 0.24550 0.24969 Eigenvalues --- 0.24994 0.25180 0.25848 0.25923 0.27061 Eigenvalues --- 0.28716 0.29907 0.30560 0.31013 0.31790 Eigenvalues --- 0.32391 0.33170 0.34357 0.34755 0.34960 Eigenvalues --- 0.35016 0.35146 0.35211 0.35346 0.35401 Eigenvalues --- 0.35417 0.35450 0.35552 0.35654 0.35755 Eigenvalues --- 0.35966 0.35970 0.36369 0.40171 0.41806 Eigenvalues --- 0.41964 0.42544 0.43670 0.45813 0.46442 Eigenvalues --- 0.46676 0.47856 0.48561 0.48699 0.49552 Eigenvalues --- 0.50560 0.50904 0.51224 0.52357 0.53561 Eigenvalues --- 0.54523 0.56677 0.56894 0.58249 0.60362 Eigenvalues --- 0.64419 0.66370 1.28218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.81850615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58993841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98070 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 -0.00000 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-1.87357 0.00000 0.00000 0.00002 0.00002 -1.87354 D79 -2.66943 0.00000 0.00000 0.00003 0.00003 -2.66940 D80 0.45532 0.00000 0.00000 0.00002 0.00002 0.45534 D81 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 0.00000 0.00000 -3.12199 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95246 0.00000 0.00000 0.00002 0.00002 -2.95244 D86 0.18973 0.00000 0.00000 0.00002 0.00002 0.18976 D87 0.19968 0.00000 0.00000 0.00002 0.00002 0.19971 D88 -2.94131 0.00000 0.00000 0.00002 0.00002 -2.94128 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.609628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726944 5.241220 7.313461 2 9 0 -1.081501 8.017214 3.886918 3 9 0 3.942242 9.708326 4.065608 4 8 0 3.113867 5.632784 4.849591 5 1 0 3.282213 5.418406 3.910328 6 7 0 5.206590 7.486684 0.927439 7 7 0 4.349682 6.049022 2.434249 8 7 0 4.957407 7.084169 3.062046 9 7 0 2.067100 7.504717 8.473852 10 7 0 -0.540302 9.410986 15.373965 11 6 0 4.523221 6.339407 1.157374 12 6 0 5.457252 7.928534 2.149198 13 6 0 4.960821 7.154149 4.513297 14 6 0 3.562571 6.916580 5.053938 15 6 0 2.450210 8.030543 4.955528 16 6 0 1.092334 7.559641 4.617177 17 6 0 0.152973 8.435601 4.211316 18 6 0 0.395531 9.854188 4.353816 19 6 0 1.685236 10.264609 4.333254 20 6 0 2.693376 9.394644 4.472610 21 6 0 3.119385 7.537976 6.306974 22 6 0 2.338101 6.871788 7.369181 23 6 0 1.066708 5.465525 8.879429 24 6 0 1.345893 6.720250 9.346061 25 6 0 0.942435 7.281840 10.649985 26 6 0 0.409316 6.470498 11.659552 27 6 0 0.024228 7.012942 12.874890 28 6 0 0.174655 8.386437 13.099313 29 6 0 0.712791 9.206879 12.101834 30 6 0 1.092272 8.653148 10.889216 31 6 0 -0.220654 8.953029 14.357306 32 1 0 4.143881 5.700325 0.373412 33 1 0 5.982956 8.833392 2.414333 34 1 0 0.856068 6.508072 4.713160 35 1 0 -0.443255 10.491875 4.628126 36 1 0 3.765241 8.310253 6.711901 37 1 0 0.508597 4.673553 9.356823 38 1 0 0.301161 5.402500 11.506901 39 1 0 -0.386251 6.377520 13.651183 40 1 0 0.829951 10.270104 12.277846 41 1 0 1.509380 9.282312 10.112215 42 1 0 5.360597 8.120239 4.807240 43 1 0 5.603778 6.364118 4.909153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228260 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854388 4.920708 4.232125 0.000000 5 H 3.745874 5.079011 4.343174 0.978015 0.000000 6 N 7.611263 6.969940 4.047514 4.816608 4.108361 7 N 5.598036 5.956658 4.027138 2.744881 1.927687 8 N 5.648617 6.165987 2.987289 2.949657 2.510104 9 N 2.566249 5.587155 5.273013 4.211309 5.162842 10 N 9.354094 11.583943 12.168013 11.763936 12.726637 11 C 6.850007 6.455878 4.488315 4.014731 3.157072 12 C 6.914222 6.766301 3.022506 4.249006 3.759403 13 C 4.685955 6.135706 2.785991 2.416378 2.488795 14 C 3.358840 4.913322 2.985764 1.375219 1.905511 15 C 3.723344 3.689863 2.415175 2.490164 2.933928 16 C 3.612168 2.338420 3.611516 2.802390 3.143261 17 C 4.722792 1.343208 3.999952 4.126751 4.357316 18 C 5.640181 2.402933 3.561390 5.045335 5.310911 19 C 5.841046 3.592330 2.339906 4.874567 5.120047 20 C 5.123998 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871733 3.226644 2.398698 3.203592 22 C 1.742231 5.013166 4.640346 2.912950 3.868763 23 C 1.714200 6.004256 7.031567 4.523100 5.440832 24 C 2.542478 6.113641 6.599456 4.952429 5.915347 25 C 3.988982 7.097617 7.631559 6.409295 7.373596 26 C 4.704867 8.064038 8.979593 7.375088 8.331321 27 C 6.080110 9.111248 10.010963 8.709542 9.670594 28 C 6.765950 9.304970 9.876737 9.180386 10.144140 29 C 6.299482 8.492328 8.675352 8.434118 9.383775 30 C 4.982980 7.359476 7.469763 7.048867 7.997767 31 C 8.196732 10.547314 11.127409 10.608473 11.571646 32 H 7.363195 6.709495 5.453168 4.593656 3.651263 33 H 7.417466 7.262314 2.767079 4.940248 4.603710 34 H 3.020746 2.591208 4.492819 2.425366 2.778145 35 H 6.284120 2.660957 4.490318 6.026021 6.335174 36 H 3.733027 5.617590 2.998134 3.325857 4.055232 37 H 2.445800 6.605175 8.070676 5.293646 6.157276 38 H 4.432134 8.173900 9.336512 7.230776 8.160567 39 H 6.776687 9.925363 11.032378 9.501235 10.452836 40 H 7.123159 8.895889 8.800160 9.049861 9.978373 41 H 4.920446 6.860573 6.531598 6.602170 7.519050 42 H 5.270041 6.508320 2.254721 3.352167 3.524774 43 H 4.698026 6.962087 3.828315 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149664 0.000000 10 N 15.666264 14.235554 13.682917 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188463 14.596670 13 C 3.609621 2.432537 1.452941 4.917572 12.381832 14 C 4.478372 2.869664 2.437475 3.778644 11.382380 15 C 4.911101 3.727099 3.281300 3.577970 10.926693 16 C 5.526897 4.202078 4.193244 3.978333 11.036370 17 C 6.101093 5.144520 5.121501 4.764414 11.226608 18 C 6.363288 5.813719 5.491119 5.028803 11.068690 19 C 5.631730 5.336353 4.736905 4.990730 11.295087 20 C 4.746029 4.253404 3.528997 4.469226 11.370861 21 C 5.770481 4.327657 3.756836 2.409102 9.955491 22 C 7.078303 5.392305 5.045521 1.301668 8.877460 23 C 9.190096 7.256634 7.183279 2.307289 7.767119 24 C 9.293310 7.566138 7.257018 1.377054 6.865378 25 C 10.618516 8.979281 8.586960 2.459695 5.389597 26 C 11.799353 10.040436 9.745708 3.737184 4.831677 27 C 13.031612 11.342208 10.983316 4.876916 3.509229 28 C 13.201683 11.689224 11.194523 5.074807 2.595170 29 C 12.166364 10.800983 10.209820 4.230102 3.509806 30 C 10.840907 9.427548 8.869360 2.846607 4.832451 31 C 14.559069 13.095057 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147048 33 H 2.151098 3.228110 2.128630 7.336012 14.520281 34 H 5.849480 4.196368 4.458592 4.074642 11.136854 35 H 7.392361 6.893785 6.575121 5.478558 10.800499 36 H 6.017953 4.873710 4.030630 2.576246 9.735536 37 H 10.051833 8.035414 8.076335 3.350232 7.729778 38 H 11.846184 9.955980 9.788984 4.091118 5.632957 39 H 13.942875 12.180171 11.882080 5.839029 3.491938 40 H 12.479349 11.273972 10.588533 4.862949 3.493083 41 H 10.062493 8.801855 8.150190 2.480954 5.648341 42 H 3.934205 3.308017 2.069228 4.966893 12.171372 43 H 4.155955 2.792346 2.085203 5.149382 12.511811 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645782 4.114389 2.695700 1.577322 0.000000 16 C 5.022967 5.027874 3.891068 2.589664 1.476502 17 C 5.728845 5.713565 4.984848 3.826590 2.448514 18 C 6.293549 5.847180 5.306366 4.376055 2.812374 19 C 5.792028 4.945246 4.520712 3.905518 2.442020 20 C 4.865552 3.897016 3.187911 2.689654 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606416 6.172037 3.887732 2.619482 2.679740 23 C 8.505369 8.404720 6.089227 4.792628 4.887781 24 C 8.791761 8.376041 6.050751 4.834721 4.713085 25 C 10.189204 9.647029 7.336393 6.189852 5.938079 26 C 11.279945 10.865283 8.500149 7.333222 7.179341 27 C 12.569598 12.058049 9.711134 8.584663 8.344891 28 C 12.872850 12.166369 9.906845 8.852486 8.463217 29 C 11.938299 11.099507 8.935623 7.939745 7.447958 30 C 10.575140 9.796226 7.606906 6.570275 6.118847 31 C 14.267922 13.502819 11.268903 10.247564 9.817226 32 H 1.080241 3.137399 4.463143 4.870783 5.412414 33 H 3.151307 1.079551 2.875807 4.062012 4.425215 34 H 5.110781 5.455503 4.160091 2.758291 2.217646 35 H 7.345407 6.894330 6.352766 5.386157 3.812805 36 H 5.942352 4.881278 2.756782 2.175371 2.211875 37 H 9.280261 9.329198 7.031030 5.733475 5.866058 38 H 11.216787 10.978740 8.584358 7.387149 7.378721 39 H 13.423846 12.994146 10.615803 9.476096 9.294752 40 H 12.359431 11.379121 9.330675 8.420106 7.826699 41 H 9.896116 8.990443 6.912988 5.949660 5.389203 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904364 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098162 4.146373 4.664839 4.599383 3.857609 23 C 4.748976 5.607811 6.339718 6.639390 6.124058 24 C 4.809493 5.543564 5.970534 6.148649 5.720019 25 C 6.041061 6.588693 6.823329 7.024939 6.759415 26 C 7.158757 7.707371 8.051294 8.348527 8.088244 27 C 8.344433 8.780549 8.989953 9.289340 9.132095 28 C 8.571602 8.888159 8.870558 9.091380 9.043254 29 C 7.673171 7.947864 7.781481 7.900335 7.884354 30 C 6.366651 6.747145 6.681273 6.777098 6.654787 31 C 9.926510 10.166044 10.062882 10.287580 10.314738 32 H 5.547840 6.175645 6.866464 6.523647 5.705732 33 H 5.512998 6.113598 6.001911 4.919454 3.920821 34 H 1.082050 2.112240 3.396722 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395124 4.393092 3.715360 2.709100 37 H 5.579829 6.384020 7.202905 7.607932 7.135649 38 H 7.262749 7.902356 8.425738 8.775933 8.434522 39 H 9.230216 9.676649 9.956879 10.306519 10.140677 40 H 8.130271 8.300157 7.946821 7.990500 8.072205 41 H 5.773818 6.113704 5.892951 5.864489 5.763646 42 H 4.309114 5.251088 5.278641 4.281502 2.974920 43 H 4.676287 5.872759 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508345 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950442 3.765425 2.422061 30 C 5.133200 4.137147 3.768400 2.486312 1.400060 31 C 8.829841 7.727398 6.620205 5.705432 4.229643 32 H 6.295531 7.319423 9.048561 9.453963 10.879264 33 H 5.003078 6.456267 8.792582 8.603289 9.779577 34 H 2.953566 3.063194 4.299892 4.663553 5.987659 35 H 4.923053 5.324881 6.754092 6.299613 6.963278 36 H 1.085130 2.130241 4.480261 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288234 4.840316 2.737452 2.738094 2.162743 39 H 8.220313 6.865124 5.070745 4.653155 3.404466 40 H 6.953945 6.157765 5.889760 4.632821 3.404748 41 H 4.484940 3.744549 4.035292 2.679157 2.147676 42 H 2.758851 4.154233 6.485963 6.219221 7.372973 43 H 3.082865 4.119966 6.095538 6.159754 7.451677 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912896 13.228056 13.598474 12.713150 11.340795 33 H 11.050919 12.175538 12.169836 11.034573 9.786466 34 H 6.960845 8.219531 8.620913 7.867439 6.542233 35 H 8.144895 8.962736 8.750753 7.670982 6.703731 36 H 6.255092 7.325341 7.327833 6.258815 4.971147 37 H 2.922573 4.252546 5.282353 5.303567 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613420 9.736011 9.783829 8.717453 7.449364 43 H 8.518312 9.747068 10.032142 9.150831 7.832912 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007333 5.504142 6.080847 0.000000 35 H 9.852642 7.880568 6.996258 4.191200 0.000000 36 H 8.645967 6.865241 4.864260 3.963094 5.178130 37 H 6.621975 9.745317 9.770927 5.004977 7.557742 38 H 4.582942 11.781756 11.257380 6.905442 8.589147 39 H 2.675683 14.045635 13.147809 9.024890 9.916991 40 H 2.676306 13.174998 11.220806 8.448553 7.758121 41 H 4.595894 10.705864 8.914696 6.105164 5.945676 42 H 11.092685 5.195692 2.573310 4.785260 6.272275 43 H 11.397108 4.810911 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591426 2.279744 0.000000 39 H 8.314082 4.705931 2.453801 0.000000 40 H 6.590652 6.321157 4.956566 4.303186 0.000000 41 H 4.194752 4.776279 4.296264 4.955353 2.475341 42 H 2.491786 7.491344 8.824367 10.690119 8.997701 43 H 3.227625 6.971416 8.518964 10.597345 9.609568 41 42 43 41 H 0.000000 42 H 6.657706 0.000000 43 H 7.235455 1.775805 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): 0.3258608 0.0643691 0.0619615 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 2863.8722951855 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 = 2863.8381472079 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000000 0.000008 -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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2652 2492. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001233 -0.000000329 -0.000000065 2 9 -0.000000216 -0.000001644 0.000000050 3 9 -0.000001043 0.000001222 0.000000057 4 8 0.000001078 0.000000821 -0.000000125 5 1 0.000001234 0.000000736 -0.000000108 6 7 0.000000064 0.000002114 -0.000000132 7 7 0.000000888 0.000001515 -0.000000176 8 7 0.000000302 0.000001826 0.000000057 9 7 0.000000085 -0.000000139 -0.000000022 10 7 -0.000000984 -0.000001955 0.000000124 11 6 0.000000619 0.000001513 0.000000026 12 6 -0.000000239 0.000002014 0.000000001 13 6 0.000000250 0.000001737 -0.000000052 14 6 0.000000337 0.000000574 -0.000000069 15 6 -0.000000216 0.000000223 0.000000155 16 6 0.000000044 -0.000000436 0.000000047 17 6 -0.000000549 -0.000001103 -0.000000014 18 6 -0.000001297 -0.000000703 0.000000132 19 6 -0.000001566 -0.000000236 0.000000124 20 6 -0.000001151 0.000000411 0.000000100 21 6 -0.000000064 0.000000742 -0.000000175 22 6 0.000000488 0.000000134 0.000000019 23 6 0.000001208 -0.000000706 -0.000000172 24 6 0.000000494 -0.000000628 0.000000024 25 6 0.000000192 -0.000000887 -0.000000030 26 6 0.000000650 -0.000001253 -0.000000065 27 6 0.000000327 -0.000001504 -0.000000016 28 6 -0.000000418 -0.000001425 0.000000051 29 6 -0.000000872 -0.000001060 0.000000127 30 6 -0.000000585 -0.000000809 0.000000057 31 6 -0.000000754 -0.000001720 0.000000040 32 1 0.000001062 0.000001467 -0.000000110 33 1 -0.000000715 0.000002378 0.000000068 34 1 0.000000612 -0.000000629 -0.000000059 35 1 -0.000001606 -0.000001374 0.000000179 36 1 -0.000000400 0.000000889 0.000000091 37 1 0.000001637 -0.000001060 -0.000000151 38 1 0.000001190 -0.000001266 -0.000000106 39 1 0.000000677 -0.000001787 -0.000000075 40 1 -0.000001452 -0.000001037 0.000000145 41 1 -0.000000914 -0.000000529 0.000000100 42 1 -0.000000323 0.000001869 0.000000011 43 1 0.000000693 0.000002036 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 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 0.000000174 RMS 0.000000048 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 25 29 DE= -2.18D-11 DEPred=-1.61D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.01D-04 DXMaxT set to 1.50D-01 ITU= 0 0 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 --- 0.00105 0.00182 0.00315 0.00924 0.01077 Eigenvalues --- 0.01214 0.01443 0.01568 0.01584 0.01790 Eigenvalues --- 0.01859 0.01882 0.01940 0.02005 0.02092 Eigenvalues --- 0.02100 0.02151 0.02159 0.02176 0.02186 Eigenvalues --- 0.02191 0.02212 0.02222 0.02231 0.02374 Eigenvalues --- 0.02446 0.02476 0.02518 0.02599 0.02643 Eigenvalues --- 0.02845 0.03375 0.04468 0.04976 0.05406 Eigenvalues --- 0.05691 0.05841 0.06654 0.06802 0.07247 Eigenvalues --- 0.07531 0.08135 0.09078 0.09882 0.12241 Eigenvalues --- 0.13013 0.14725 0.15701 0.15864 0.15960 Eigenvalues --- 0.15994 0.16001 0.16005 0.16012 0.16100 Eigenvalues --- 0.16533 0.17636 0.18784 0.19735 0.20907 Eigenvalues --- 0.21992 0.22375 0.22762 0.22923 0.23802 Eigenvalues --- 0.24021 0.24252 0.24359 0.24562 0.24955 Eigenvalues --- 0.24996 0.25347 0.25871 0.25944 0.27154 Eigenvalues --- 0.28783 0.29918 0.30658 0.30947 0.31837 Eigenvalues --- 0.32253 0.33201 0.34357 0.34762 0.34970 Eigenvalues --- 0.35037 0.35149 0.35232 0.35354 0.35401 Eigenvalues --- 0.35418 0.35442 0.35556 0.35658 0.35758 Eigenvalues --- 0.35967 0.35971 0.36353 0.40152 0.41315 Eigenvalues --- 0.41954 0.42550 0.43603 0.45814 0.46402 Eigenvalues --- 0.46675 0.47852 0.48267 0.48671 0.49384 Eigenvalues --- 0.50560 0.50790 0.51230 0.52480 0.53446 Eigenvalues --- 0.54591 0.56640 0.57011 0.58105 0.60507 Eigenvalues --- 0.64421 0.66356 1.28242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.02679182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24561 0.75439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 0.00000 -0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 -0.00000 0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 0.00000 1.55422 A2 1.86624 0.00000 -0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 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D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.933493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726924 5.241229 7.313454 2 9 0 -1.081504 8.017188 3.886892 3 9 0 3.942227 9.708330 4.065602 4 8 0 3.113874 5.632785 4.849597 5 1 0 3.282224 5.418406 3.910334 6 7 0 5.206600 7.486686 0.927446 7 7 0 4.349696 6.049024 2.434257 8 7 0 4.957413 7.084176 3.062054 9 7 0 2.067096 7.504720 8.473853 10 7 0 -0.540270 9.410980 15.373981 11 6 0 4.523238 6.339406 1.157382 12 6 0 5.457255 7.928541 2.149204 13 6 0 4.960820 7.154160 4.513304 14 6 0 3.562569 6.916586 5.053940 15 6 0 2.450202 8.030541 4.955521 16 6 0 1.092330 7.559629 4.617163 17 6 0 0.152966 8.435583 4.211296 18 6 0 0.395514 9.854172 4.353795 19 6 0 1.685217 10.264600 4.333238 20 6 0 2.693362 9.394642 4.472601 21 6 0 3.119374 7.537983 6.306972 22 6 0 2.338090 6.871793 7.369179 23 6 0 1.066691 5.465533 8.879424 24 6 0 1.345886 6.720254 9.346061 25 6 0 0.942435 7.281842 10.649988 26 6 0 0.409289 6.470504 11.659544 27 6 0 0.024208 7.012946 12.874885 28 6 0 0.174671 8.386435 13.099323 29 6 0 0.712834 9.206872 12.101855 30 6 0 1.092306 8.653144 10.889234 31 6 0 -0.220630 8.953024 14.357320 32 1 0 4.143905 5.700319 0.373421 33 1 0 5.982952 8.833404 2.414339 34 1 0 0.856071 6.508059 4.713146 35 1 0 -0.443277 10.491854 4.628102 36 1 0 3.765223 8.310265 6.711900 37 1 0 0.508578 4.673562 9.356815 38 1 0 0.301104 5.402510 11.506882 39 1 0 -0.386292 6.377527 13.651169 40 1 0 0.830021 10.270093 12.277878 41 1 0 1.509435 9.282304 10.112241 42 1 0 5.360589 8.120254 4.807246 43 1 0 5.603781 6.364135 4.909165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228244 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854390 4.920708 4.232125 0.000000 5 H 3.745874 5.079010 4.343174 0.978015 0.000000 6 N 7.611263 6.969936 4.047513 4.816609 4.108361 7 N 5.598038 5.956656 4.027138 2.744882 1.927688 8 N 5.648621 6.165986 2.987289 2.949657 2.510105 9 N 2.566249 5.587174 5.273016 4.211308 5.162843 10 N 9.354095 11.583989 12.168017 11.763936 12.726638 11 C 6.850007 6.455874 4.488315 4.014732 3.157072 12 C 6.914224 6.766298 3.022505 4.249006 3.759404 13 C 4.685961 6.135706 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905511 15 C 3.723337 3.689863 2.415175 2.490163 2.933927 16 C 3.612156 2.338420 3.611516 2.802390 3.143260 17 C 4.722777 1.343208 3.999952 4.126751 4.357315 18 C 5.640166 2.402934 3.561390 5.045335 5.310911 19 C 5.841035 3.592329 2.339906 4.874566 5.120047 20 C 5.123991 4.060794 1.350449 3.804014 4.058738 21 C 2.868275 4.871734 3.226644 2.398698 3.203592 22 C 1.742231 5.013170 4.640347 2.912950 3.868763 23 C 1.714200 6.004253 7.031566 4.523101 5.440833 24 C 2.542478 6.113655 6.599458 4.952430 5.915348 25 C 3.988982 7.097642 7.631562 6.409296 7.373597 26 C 4.704868 8.064044 8.979596 7.375089 8.331322 27 C 6.080110 9.111263 10.010967 8.709543 9.670595 28 C 6.765950 9.305009 9.876741 9.180386 10.144141 29 C 6.299483 8.492385 8.675357 8.434118 9.383776 30 C 4.982981 7.359529 7.469767 7.048866 7.997769 31 C 8.196733 10.547357 11.127413 10.608473 11.571647 32 H 7.363194 6.709490 5.453167 4.593656 3.651263 33 H 7.417468 7.262311 2.767078 4.940248 4.603710 34 H 3.020735 2.591208 4.492818 2.425365 2.778142 35 H 6.284103 2.660958 4.490318 6.026021 6.335173 36 H 3.733030 5.617590 2.998135 3.325857 4.055232 37 H 2.445800 6.605169 8.070674 5.293647 6.157277 38 H 4.432134 8.173884 9.336515 7.230778 8.160568 39 H 6.776687 9.925367 11.032381 9.501236 10.452836 40 H 7.123160 8.895962 8.800164 9.049860 9.978374 41 H 4.920447 6.860645 6.531602 6.602169 7.519052 42 H 5.270046 6.508320 2.254722 3.352167 3.524775 43 H 4.698036 6.962087 3.828315 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149663 0.000000 10 N 15.666263 14.235553 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400824 12 C 1.323162 2.200120 1.340183 7.188462 14.596666 13 C 3.609621 2.432537 1.452941 4.917568 12.381823 14 C 4.478371 2.869664 2.437475 3.778643 11.382379 15 C 4.911099 3.727098 3.281300 3.577977 10.926703 16 C 5.526894 4.202076 4.193243 3.978346 11.036395 17 C 6.101090 5.144519 5.121500 4.764429 11.226643 18 C 6.363286 5.813720 5.491120 5.028816 11.068722 19 C 5.631728 5.336353 4.736905 4.990738 11.295108 20 C 4.746028 4.253404 3.528997 4.469232 11.370873 21 C 5.770481 4.327657 3.756837 2.409101 9.955489 22 C 7.078303 5.392306 5.045521 1.301668 8.877460 23 C 9.190096 7.256636 7.183280 2.307289 7.767120 24 C 9.293310 7.566139 7.257018 1.377054 6.865378 25 C 10.618516 8.979282 8.586959 2.459695 5.389597 26 C 11.799354 10.040437 9.745710 3.737185 4.831677 27 C 13.031613 11.342209 10.983317 4.876917 3.509229 28 C 13.201684 11.689224 11.194519 5.074807 2.595170 29 C 12.166363 10.800983 10.209814 4.230100 3.509806 30 C 10.840907 9.427548 8.869355 2.846604 4.832451 31 C 14.559069 13.095057 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147053 33 H 2.151098 3.228110 2.128630 7.336010 14.520274 34 H 5.849474 4.196364 4.458590 4.074657 11.136881 35 H 7.392360 6.893786 6.575121 5.478571 10.800538 36 H 6.017953 4.873710 4.030631 2.576241 9.735528 37 H 10.051833 8.035415 8.076336 3.350232 7.729780 38 H 11.846187 9.955983 9.788990 4.091121 5.632957 39 H 13.942877 12.180173 11.882083 5.839030 3.491938 40 H 12.479347 11.273970 10.588524 4.862946 3.493083 41 H 10.062492 8.801854 8.150182 2.480949 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171360 43 H 4.155955 2.792346 2.085203 5.149376 12.511794 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645781 4.114388 2.695700 1.577321 0.000000 16 C 5.022964 5.027871 3.891067 2.589664 1.476503 17 C 5.728842 5.713563 4.984848 3.826590 2.448514 18 C 6.293548 5.847179 5.306366 4.376055 2.812374 19 C 5.792027 4.945245 4.520712 3.905517 2.442020 20 C 4.865551 3.897015 3.187911 2.689654 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606416 6.172037 3.887732 2.619482 2.679741 23 C 8.505369 8.404720 6.089229 4.792629 4.887779 24 C 8.791762 8.376041 6.050749 4.834722 4.713089 25 C 10.189205 9.647028 7.336389 6.189852 5.938086 26 C 11.279946 10.865284 8.500151 7.333224 7.179343 27 C 12.569599 12.058049 9.711134 8.584665 8.344895 28 C 12.872852 12.166366 9.906838 8.852485 8.463227 29 C 11.938301 11.099501 8.935609 7.939742 7.447973 30 C 10.575142 9.796221 7.606893 6.570273 6.118861 31 C 14.267924 13.502816 11.268894 10.247563 9.817237 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110775 5.455499 4.160090 2.758291 2.217646 35 H 7.345406 6.894329 6.352766 5.386156 3.812805 36 H 5.942352 4.881278 2.756783 2.175371 2.211875 37 H 9.280261 9.329199 7.031033 5.733477 5.866055 38 H 11.216788 10.978746 8.584367 7.387153 7.378719 39 H 13.423847 12.994148 10.615806 9.476098 9.294754 40 H 12.359433 11.379112 9.330656 8.420101 7.826716 41 H 9.896119 8.990435 6.912970 5.949655 5.389222 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904365 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741272 4.074192 3.658807 2.644538 22 C 3.098165 4.146375 4.664839 4.599383 3.857609 23 C 4.748975 5.607808 6.339712 6.639385 6.124055 24 C 4.809503 5.543574 5.970542 6.148653 5.720023 25 C 6.041076 6.588712 6.823346 7.024948 6.759422 26 C 7.158762 7.707375 8.051296 8.348528 8.088247 27 C 8.344443 8.780561 8.989962 9.289346 9.132100 28 C 8.571624 8.888189 8.870585 9.091397 9.043264 29 C 7.673203 7.947909 7.781524 7.900363 7.884369 30 C 6.366682 6.747187 6.681313 6.777124 6.654801 31 C 9.926533 10.166077 10.062912 10.287599 10.314749 32 H 5.547836 6.175641 6.866462 6.523646 5.705731 33 H 5.512996 6.113596 6.001910 4.919454 3.920820 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395125 4.393091 3.715358 2.709099 37 H 5.579826 6.384014 7.202896 7.607925 7.135645 38 H 7.262742 7.902344 8.425726 8.775925 8.434520 39 H 9.230219 9.676652 9.956879 10.306518 10.140679 40 H 8.130312 8.300215 7.946878 7.990538 8.072225 41 H 5.773861 6.113762 5.893009 5.864527 5.763666 42 H 4.309114 5.251088 5.278642 4.281502 2.974920 43 H 4.676286 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400614 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229643 32 H 6.295530 7.319423 9.048561 9.453964 10.879267 33 H 5.003078 6.456266 8.792582 8.603288 9.779574 34 H 2.953568 3.063200 4.299895 4.663565 5.987678 35 H 4.923051 5.324880 6.754084 6.299620 6.963295 36 H 1.085130 2.130241 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737449 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653156 3.404466 40 H 6.953940 6.157762 5.889762 4.632821 3.404748 41 H 4.484934 3.744546 4.035295 2.679157 2.147676 42 H 2.758852 4.154233 6.485965 6.219219 7.372968 43 H 3.082866 4.119966 6.095541 6.159751 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228057 13.598478 12.713156 11.340800 33 H 11.050920 12.175538 12.169831 11.034564 9.786458 34 H 6.960853 8.219543 8.620937 7.867473 6.542266 35 H 8.144895 8.962744 8.750785 7.671034 6.703778 36 H 6.255094 7.325341 7.327826 6.258802 4.971134 37 H 2.922571 4.252546 5.282356 5.303571 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736010 9.783820 8.717436 7.449348 43 H 8.518314 9.747065 10.032129 9.150809 7.832891 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007358 5.504136 6.080844 0.000000 35 H 9.852678 7.880567 6.996257 4.191200 0.000000 36 H 8.645959 6.865241 4.864260 3.963096 5.178128 37 H 6.621978 9.745317 9.770928 5.004977 7.557730 38 H 4.582941 11.781755 11.257387 6.905438 8.589129 39 H 2.675683 14.045636 13.147812 9.024896 9.916989 40 H 2.676306 13.175005 11.220792 8.448594 7.758192 41 H 4.595894 10.705871 8.914683 6.105207 5.945744 42 H 11.092674 5.195692 2.573310 4.785260 6.272275 43 H 11.397093 4.810911 3.530612 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591435 2.279736 0.000000 39 H 8.314085 4.705928 2.453801 0.000000 40 H 6.590633 6.321162 4.956566 4.303186 0.000000 41 H 4.194730 4.776284 4.296264 4.955353 2.475341 42 H 2.491787 7.491347 8.824378 10.690122 8.997677 43 H 3.227626 6.971421 8.518977 10.597348 9.609537 41 42 43 41 H 0.000000 42 H 6.657681 0.000000 43 H 7.235425 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8719654985 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 = 2863.8378175292 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 1760. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2868 1784. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2493 2282. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001309 -0.000000341 -0.000000051 2 9 -0.000000185 -0.000001640 0.000000066 3 9 -0.000001255 0.000001148 0.000000118 4 8 0.000001074 0.000000799 -0.000000122 5 1 0.000001234 0.000000740 -0.000000128 6 7 0.000000079 0.000002102 -0.000000177 7 7 0.000000921 0.000001656 -0.000000165 8 7 0.000000237 0.000001789 -0.000000018 9 7 -0.000000049 -0.000000154 -0.000000020 10 7 -0.000000972 -0.000002023 -0.000000041 11 6 0.000000539 0.000001401 0.000000042 12 6 -0.000000197 0.000001996 0.000000228 13 6 0.000000284 0.000001752 -0.000000081 14 6 0.000000322 0.000000481 -0.000000064 15 6 -0.000000148 0.000000534 0.000000021 16 6 0.000000034 -0.000000473 0.000000046 17 6 -0.000000650 -0.000001044 0.000000010 18 6 -0.000001289 -0.000000925 0.000000150 19 6 -0.000001319 -0.000000167 0.000000137 20 6 -0.000001136 0.000000456 -0.000000004 21 6 0.000000021 0.000000627 -0.000000036 22 6 0.000000466 0.000000129 -0.000000040 23 6 0.000001255 -0.000000628 -0.000000124 24 6 0.000000465 -0.000000635 0.000000032 25 6 0.000000207 -0.000000864 -0.000000013 26 6 0.000000738 -0.000001196 -0.000000142 27 6 0.000000387 -0.000001707 -0.000000045 28 6 -0.000000380 -0.000001558 -0.000000151 29 6 -0.000000872 -0.000000945 -0.000000102 30 6 -0.000000621 -0.000000913 0.000000014 31 6 -0.000000894 -0.000001463 0.000000589 32 1 0.000001036 0.000001475 -0.000000159 33 1 -0.000000702 0.000002392 0.000000041 34 1 0.000000588 -0.000000667 -0.000000043 35 1 -0.000001652 -0.000001308 0.000000172 36 1 -0.000000392 0.000000906 0.000000066 37 1 0.000001661 -0.000001071 -0.000000149 38 1 0.000001286 -0.000001284 -0.000000060 39 1 0.000000739 -0.000001798 0.000000003 40 1 -0.000001555 -0.000000983 0.000000144 41 1 -0.000000998 -0.000000515 0.000000093 42 1 -0.000000322 0.000001885 0.000000018 43 1 0.000000707 0.000002035 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000432 RMS 0.000000092 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 25 30 DE= 1.36D-12 DEPred=-1.93D-11 R=-7.06D-02 Trust test=-7.06D-02 RLast= 6.10D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 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 --- 0.00171 0.00248 0.00330 0.00904 0.01070 Eigenvalues --- 0.01199 0.01414 0.01524 0.01569 0.01794 Eigenvalues --- 0.01863 0.01881 0.01943 0.01997 0.02095 Eigenvalues --- 0.02102 0.02126 0.02151 0.02159 0.02186 Eigenvalues --- 0.02190 0.02212 0.02219 0.02235 0.02372 Eigenvalues --- 0.02442 0.02476 0.02522 0.02589 0.02672 Eigenvalues --- 0.02787 0.03352 0.04431 0.04993 0.05374 Eigenvalues --- 0.05544 0.05821 0.06562 0.06790 0.07171 Eigenvalues --- 0.07437 0.08155 0.09081 0.09856 0.12201 Eigenvalues --- 0.12988 0.14603 0.15668 0.15854 0.15960 Eigenvalues --- 0.15993 0.16001 0.16004 0.16017 0.16099 Eigenvalues --- 0.16505 0.17587 0.18810 0.19537 0.20900 Eigenvalues --- 0.21981 0.22194 0.22782 0.22907 0.23799 Eigenvalues --- 0.24017 0.24251 0.24398 0.24495 0.24952 Eigenvalues --- 0.24997 0.25367 0.25944 0.25956 0.27064 Eigenvalues --- 0.28771 0.29858 0.30445 0.30850 0.31917 Eigenvalues --- 0.32088 0.33179 0.34353 0.34720 0.34973 Eigenvalues --- 0.35016 0.35143 0.35215 0.35342 0.35413 Eigenvalues --- 0.35424 0.35451 0.35552 0.35646 0.35760 Eigenvalues --- 0.35968 0.35980 0.36419 0.40009 0.41386 Eigenvalues --- 0.42123 0.42552 0.43591 0.45812 0.46394 Eigenvalues --- 0.46651 0.47821 0.48218 0.48631 0.49283 Eigenvalues --- 0.50433 0.51103 0.51262 0.52470 0.53346 Eigenvalues --- 0.54540 0.56611 0.56872 0.58272 0.60643 Eigenvalues --- 0.64431 0.67135 1.28364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.12618158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28464 0.71536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 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0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000018 0.000004 NO Predicted change in Energy=-3.306725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726941 5.241221 7.313460 2 9 0 -1.081503 8.017206 3.886920 3 9 0 3.942237 9.708326 4.065603 4 8 0 3.113870 5.632783 4.849592 5 1 0 3.282217 5.418406 3.910328 6 7 0 5.206591 7.486687 0.927439 7 7 0 4.349683 6.049025 2.434249 8 7 0 4.957408 7.084171 3.062046 9 7 0 2.067103 7.504716 8.473853 10 7 0 -0.540301 9.410989 15.373964 11 6 0 4.523223 6.339410 1.157374 12 6 0 5.457253 7.928536 2.149198 13 6 0 4.960821 7.154151 4.513297 14 6 0 3.562572 6.916581 5.053938 15 6 0 2.450209 8.030541 4.955528 16 6 0 1.092333 7.559636 4.617177 17 6 0 0.152971 8.435595 4.211317 18 6 0 0.395525 9.854182 4.353817 19 6 0 1.685230 10.264605 4.333253 20 6 0 2.693373 9.394642 4.472608 21 6 0 3.119385 7.537977 6.306974 22 6 0 2.338102 6.871787 7.369181 23 6 0 1.066706 5.465526 8.879429 24 6 0 1.345894 6.720249 9.346062 25 6 0 0.942437 7.281840 10.649985 26 6 0 0.409307 6.470500 11.659549 27 6 0 0.024218 7.012945 12.874886 28 6 0 0.174656 8.386438 13.099313 29 6 0 0.712804 9.206878 12.101838 30 6 0 1.092284 8.653147 10.889221 31 6 0 -0.220653 8.953031 14.357306 32 1 0 4.143882 5.700328 0.373412 33 1 0 5.982957 8.833395 2.414333 34 1 0 0.856070 6.508067 4.713160 35 1 0 -0.443260 10.491868 4.628130 36 1 0 3.765240 8.310254 6.711901 37 1 0 0.508594 4.673555 9.356821 38 1 0 0.301141 5.402504 11.506895 39 1 0 -0.386270 6.377525 13.651175 40 1 0 0.829972 10.270102 12.277853 41 1 0 1.509401 9.282309 10.112223 42 1 0 5.360595 8.120243 4.807240 43 1 0 5.603780 6.364122 4.909153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228253 0.000000 3 F 5.950726 5.303751 0.000000 4 O 2.854389 4.920707 4.232125 0.000000 5 H 3.745875 5.079011 4.343173 0.978015 0.000000 6 N 7.611265 6.969943 4.047511 4.816609 4.108362 7 N 5.598038 5.956657 4.027134 2.744881 1.927687 8 N 5.648619 6.165989 2.987287 2.949657 2.510104 9 N 2.566249 5.587157 5.273016 4.211309 5.162843 10 N 9.354094 11.583942 12.168015 11.763937 12.726638 11 C 6.850008 6.455879 4.488311 4.014732 3.157072 12 C 6.914224 6.766304 3.022505 4.249006 3.759404 13 C 4.685957 6.135707 2.785992 2.416379 2.488795 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723342 3.689864 2.415176 2.490163 2.933927 16 C 3.612163 2.338420 3.611516 2.802390 3.143261 17 C 4.722785 1.343208 3.999952 4.126751 4.357316 18 C 5.640175 2.402934 3.561391 5.045335 5.310912 19 C 5.841041 3.592329 2.339906 4.874566 5.120047 20 C 5.123996 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871733 3.226646 2.398699 3.203592 22 C 1.742231 5.013165 4.640348 2.912950 3.868764 23 C 1.714200 6.004250 7.031568 4.523101 5.440833 24 C 2.542478 6.113640 6.599458 4.952430 5.915348 25 C 3.988982 7.097616 7.631561 6.409296 7.373597 26 C 4.704868 8.064030 8.979595 7.375090 8.331322 27 C 6.080110 9.111240 10.010965 8.709543 9.670595 28 C 6.765950 9.304970 9.876739 9.180386 10.144140 29 C 6.299482 8.492334 8.675354 8.434118 9.383775 30 C 4.982980 7.359483 7.469765 7.048867 7.997768 31 C 8.196733 10.547313 11.127411 10.608474 11.571647 32 H 7.363196 6.709494 5.453162 4.593656 3.651264 33 H 7.417468 7.262319 2.767080 4.940249 4.603711 34 H 3.020741 2.591208 4.492818 2.425365 2.778145 35 H 6.284112 2.660958 4.490318 6.026021 6.335174 36 H 3.733028 5.617590 2.998137 3.325858 4.055232 37 H 2.445800 6.605167 8.070676 5.293647 6.157277 38 H 4.432134 8.173885 9.336515 7.230778 8.160569 39 H 6.776687 9.925351 11.032380 9.501236 10.452837 40 H 7.123159 8.895900 8.800161 9.049861 9.978373 41 H 4.920446 6.860588 6.531600 6.602170 7.519050 42 H 5.270043 6.508321 2.254723 3.352167 3.524774 43 H 4.698029 6.962087 3.828316 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149665 0.000000 10 N 15.666263 14.235554 13.682917 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188464 14.596670 13 C 3.609621 2.432537 1.452941 4.917571 12.381832 14 C 4.478372 2.869664 2.437476 3.778644 11.382380 15 C 4.911102 3.727097 3.281301 3.577971 10.926692 16 C 5.526898 4.202077 4.193245 3.978335 11.036371 17 C 6.101095 5.144519 5.121502 4.764415 11.226607 18 C 6.363290 5.813719 5.491121 5.028803 11.068687 19 C 5.631730 5.336351 4.736905 4.990730 11.295085 20 C 4.746029 4.253402 3.528996 4.469228 11.370861 21 C 5.770482 4.327656 3.756837 2.409102 9.955491 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190097 7.256635 7.183280 2.307289 7.767119 24 C 9.293311 7.566139 7.257019 1.377054 6.865378 25 C 10.618516 8.979281 8.586960 2.459695 5.389597 26 C 11.799354 10.040437 9.745710 3.737184 4.831677 27 C 13.031613 11.342209 10.983318 4.876916 3.509229 28 C 13.201683 11.689223 11.194522 5.074807 2.595170 29 C 12.166363 10.800982 10.209818 4.230101 3.509806 30 C 10.840906 9.427547 8.869359 2.846606 4.832451 31 C 14.559069 13.095057 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147048 33 H 2.151098 3.228110 2.128630 7.336013 14.520280 34 H 5.849480 4.196366 4.458593 4.074644 11.136856 35 H 7.392364 6.893785 6.575122 5.478557 10.800494 36 H 6.017953 4.873709 4.030631 2.576245 9.735535 37 H 10.051834 8.035415 8.076336 3.350232 7.729778 38 H 11.846187 9.955983 9.788988 4.091119 5.632957 39 H 13.942877 12.180173 11.882083 5.839029 3.491938 40 H 12.479347 11.273970 10.588530 4.862948 3.493083 41 H 10.062491 8.801853 8.150187 2.480952 5.648341 42 H 3.934205 3.308017 2.069228 4.966892 12.171370 43 H 4.155955 2.792347 2.085203 5.149381 12.511810 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645781 4.114390 2.695700 1.577322 0.000000 16 C 5.022966 5.027876 3.891068 2.589664 1.476503 17 C 5.728845 5.713568 4.984849 3.826590 2.448515 18 C 6.293549 5.847183 5.306367 4.376055 2.812374 19 C 5.792026 4.945247 4.520712 3.905517 2.442019 20 C 4.865550 3.897017 3.187911 2.689654 1.467348 21 C 5.470439 4.785945 2.599132 1.467190 1.586449 22 C 6.606416 6.172038 3.887732 2.619482 2.679740 23 C 8.505370 8.404721 6.089228 4.792628 4.887779 24 C 8.791762 8.376042 6.050751 4.834722 4.713085 25 C 10.189204 9.647029 7.336393 6.189852 5.938079 26 C 11.279946 10.865285 8.500152 7.333223 7.179339 27 C 12.569598 12.058050 9.711136 8.584665 8.344889 28 C 12.872850 12.166369 9.906845 8.852486 8.463217 29 C 11.938299 11.099505 8.935620 7.939744 7.447960 30 C 10.575139 9.796225 7.606903 6.570275 6.118849 31 C 14.267922 13.502819 11.268902 10.247565 9.817226 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110780 5.455504 4.160091 2.758290 2.217646 35 H 7.345407 6.894333 6.352766 5.386156 3.812805 36 H 5.942351 4.881279 2.756782 2.175372 2.211875 37 H 9.280262 9.329200 7.031032 5.733476 5.866056 38 H 11.216789 10.978744 8.584364 7.387152 7.378719 39 H 13.423846 12.994148 10.615807 9.476098 9.294750 40 H 12.359430 11.379118 9.330669 8.420104 7.826701 41 H 9.896115 8.990440 6.912982 5.949658 5.389206 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074192 3.658808 2.644539 22 C 3.098162 4.146372 4.664837 4.599382 3.857609 23 C 4.748973 5.607806 6.339712 6.639386 6.124056 24 C 4.809493 5.543562 5.970532 6.148647 5.720020 25 C 6.041061 6.588692 6.823327 7.024937 6.759416 26 C 7.158753 7.707364 8.051287 8.348522 8.088243 27 C 8.344430 8.780543 8.989946 9.289336 9.132094 28 C 8.571602 8.888158 8.870556 9.091378 9.043254 29 C 7.673175 7.947869 7.781485 7.900337 7.884356 30 C 6.366655 6.747150 6.681277 6.777101 6.654789 31 C 9.926510 10.166043 10.062880 10.287578 10.314738 32 H 5.547839 6.175644 6.866463 6.523644 5.705729 33 H 5.513001 6.113602 6.001916 4.919458 3.920824 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393091 3.715359 2.709101 37 H 5.579825 6.384013 7.202898 7.607927 7.135647 38 H 7.262742 7.902345 8.425727 8.775925 8.434520 39 H 9.230211 9.676640 9.956868 10.306512 10.140675 40 H 8.130278 8.300166 7.946828 7.990505 8.072208 41 H 5.773827 6.113716 5.892962 5.864496 5.763650 42 H 4.309114 5.251088 5.278642 4.281502 2.974920 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721074 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492867 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295530 7.319423 9.048562 9.453964 10.879265 33 H 5.003079 6.456268 8.792583 8.603290 9.779577 34 H 2.953566 3.063195 4.299890 4.663554 5.987661 35 H 4.923051 5.324877 6.754084 6.299608 6.963273 36 H 1.085130 2.130241 4.480261 3.914096 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288237 4.840318 2.737451 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953943 6.157764 5.889761 4.632821 3.404748 41 H 4.484937 3.744547 4.035293 2.679157 2.147676 42 H 2.758851 4.154233 6.485964 6.219221 7.372972 43 H 3.082865 4.119966 6.095540 6.159755 7.451677 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598474 12.713150 11.340795 33 H 11.050921 12.175540 12.169836 11.034571 9.786464 34 H 6.960843 8.219529 8.620915 7.867444 6.542239 35 H 8.144883 8.962724 8.750748 7.670984 6.703734 36 H 6.255094 7.325343 7.327832 6.258812 4.971143 37 H 2.922572 4.252546 5.282354 5.303568 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613422 9.736013 9.783828 8.717448 7.449359 43 H 8.518316 9.747071 10.032142 9.150827 7.832907 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007334 5.504141 6.080849 0.000000 35 H 9.852636 7.880568 6.996263 4.191200 0.000000 36 H 8.645966 6.865241 4.864261 3.963094 5.178128 37 H 6.621976 9.745318 9.770929 5.004974 7.557732 38 H 4.582942 11.781757 11.257385 6.905436 8.589131 39 H 2.675683 14.045636 13.147812 9.024886 9.916976 40 H 2.676306 13.174997 11.220802 8.448560 7.758129 41 H 4.595894 10.705864 8.914692 6.105173 5.945687 42 H 11.092684 5.195692 2.573310 4.785260 6.272274 43 H 11.397108 4.810912 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591430 2.279741 0.000000 39 H 8.314085 4.705930 2.453801 0.000000 40 H 6.590646 6.321159 4.956566 4.303187 0.000000 41 H 4.194745 4.776281 4.296264 4.955353 2.475341 42 H 2.491786 7.491346 8.824373 10.690122 8.997694 43 H 3.227625 6.971420 8.518972 10.597350 9.609561 41 42 43 41 H 0.000000 42 H 6.657697 0.000000 43 H 7.235447 1.775805 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): 0.3258609 0.0643691 0.0619615 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 2863.8723295059 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 = 2863.8381815277 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000001 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 1927. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2637 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3059 2918. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001297 -0.000000300 -0.000000118 2 9 -0.000000281 -0.000001685 0.000000016 3 9 -0.000001115 0.000001182 0.000000079 4 8 0.000001117 0.000000698 -0.000000067 5 1 0.000001209 0.000000751 -0.000000150 6 7 0.000000056 0.000002016 0.000000003 7 7 0.000000852 0.000001465 -0.000000164 8 7 0.000000280 0.000001841 -0.000000004 9 7 0.000000056 -0.000000174 -0.000000067 10 7 -0.000000977 -0.000001964 0.000000093 11 6 0.000000642 0.000001517 -0.000000060 12 6 -0.000000205 0.000002115 0.000000034 13 6 0.000000213 0.000001701 0.000000000 14 6 0.000000329 0.000000806 -0.000000034 15 6 -0.000000311 0.000000247 0.000000020 16 6 0.000000033 -0.000000446 0.000000024 17 6 -0.000000413 -0.000000969 0.000000056 18 6 -0.000001302 -0.000000932 0.000000168 19 6 -0.000001571 -0.000000030 0.000000065 20 6 -0.000001086 0.000000347 0.000000171 21 6 0.000000065 0.000000526 -0.000000026 22 6 0.000000394 0.000000161 -0.000000015 23 6 0.000001198 -0.000000713 -0.000000148 24 6 0.000000509 -0.000000550 -0.000000031 25 6 0.000000174 -0.000000874 -0.000000002 26 6 0.000000618 -0.000001216 -0.000000076 27 6 0.000000322 -0.000001468 -0.000000016 28 6 -0.000000406 -0.000001459 0.000000012 29 6 -0.000000885 -0.000001088 0.000000135 30 6 -0.000000554 -0.000000832 0.000000064 31 6 -0.000000757 -0.000001709 0.000000107 32 1 0.000001046 0.000001453 -0.000000115 33 1 -0.000000719 0.000002382 0.000000057 34 1 0.000000602 -0.000000591 -0.000000059 35 1 -0.000001610 -0.000001341 0.000000145 36 1 -0.000000404 0.000000906 0.000000028 37 1 0.000001656 -0.000001075 -0.000000136 38 1 0.000001221 -0.000001284 -0.000000110 39 1 0.000000688 -0.000001778 -0.000000059 40 1 -0.000001459 -0.000001038 0.000000151 41 1 -0.000000917 -0.000000534 0.000000092 42 1 -0.000000314 0.000001903 0.000000017 43 1 0.000000708 0.000002033 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 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 0.000000163 RMS 0.000000037 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 25 31 DE= 8.64D-12 DEPred=-3.31D-11 R=-2.61D-01 Trust test=-2.61D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 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 --- 0.00093 0.00175 0.00312 0.00924 0.01076 Eigenvalues --- 0.01214 0.01452 0.01569 0.01582 0.01791 Eigenvalues --- 0.01858 0.01882 0.01945 0.02007 0.02091 Eigenvalues --- 0.02101 0.02151 0.02159 0.02181 0.02188 Eigenvalues --- 0.02193 0.02212 0.02224 0.02230 0.02378 Eigenvalues --- 0.02444 0.02475 0.02528 0.02585 0.02657 Eigenvalues --- 0.02828 0.03394 0.04409 0.05021 0.05417 Eigenvalues --- 0.05722 0.05860 0.06679 0.06874 0.07244 Eigenvalues --- 0.07503 0.08175 0.09069 0.09878 0.12286 Eigenvalues --- 0.13003 0.14597 0.15743 0.15859 0.15961 Eigenvalues --- 0.15993 0.16001 0.16006 0.16020 0.16097 Eigenvalues --- 0.16537 0.17649 0.18832 0.19576 0.20922 Eigenvalues --- 0.21986 0.22336 0.22755 0.22932 0.23799 Eigenvalues --- 0.24038 0.24253 0.24370 0.24538 0.24949 Eigenvalues --- 0.24998 0.25383 0.25947 0.26021 0.27128 Eigenvalues --- 0.28798 0.29766 0.30683 0.30845 0.31967 Eigenvalues --- 0.32282 0.33223 0.34356 0.34774 0.34971 Eigenvalues --- 0.35055 0.35147 0.35214 0.35345 0.35408 Eigenvalues --- 0.35417 0.35437 0.35560 0.35677 0.35756 Eigenvalues --- 0.35968 0.35981 0.36382 0.40185 0.41409 Eigenvalues --- 0.41971 0.42550 0.43875 0.45819 0.46462 Eigenvalues --- 0.46643 0.47809 0.48165 0.48626 0.49251 Eigenvalues --- 0.50503 0.50909 0.51246 0.52558 0.53544 Eigenvalues --- 0.54606 0.56641 0.57118 0.58117 0.60657 Eigenvalues --- 0.64483 0.66930 1.28251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.59773841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71135 0.28865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00162 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 -3.13890 -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 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.289848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726937 5.241222 7.313459 2 9 0 -1.081503 8.017200 3.886909 3 9 0 3.942235 9.708327 4.065604 4 8 0 3.113870 5.632784 4.849593 5 1 0 3.282217 5.418406 3.910330 6 7 0 5.206595 7.486687 0.927442 7 7 0 4.349685 6.049026 2.434251 8 7 0 4.957409 7.084173 3.062049 9 7 0 2.067099 7.504717 8.473853 10 7 0 -0.540291 9.410986 15.373970 11 6 0 4.523227 6.339409 1.157376 12 6 0 5.457255 7.928537 2.149201 13 6 0 4.960820 7.154154 4.513300 14 6 0 3.562570 6.916582 5.053939 15 6 0 2.450206 8.030542 4.955526 16 6 0 1.092332 7.559635 4.617173 17 6 0 0.152969 8.435591 4.211309 18 6 0 0.395522 9.854180 4.353806 19 6 0 1.685227 10.264604 4.333245 20 6 0 2.693370 9.394642 4.472605 21 6 0 3.119381 7.537979 6.306973 22 6 0 2.338097 6.871789 7.369181 23 6 0 1.066703 5.465527 8.879428 24 6 0 1.345891 6.720251 9.346062 25 6 0 0.942436 7.281840 10.649986 26 6 0 0.409302 6.470501 11.659548 27 6 0 0.024216 7.012944 12.874887 28 6 0 0.174661 8.386437 13.099317 29 6 0 0.712812 9.206876 12.101844 30 6 0 1.092290 8.653146 10.889225 31 6 0 -0.220645 8.953028 14.357311 32 1 0 4.143888 5.700327 0.373414 33 1 0 5.982958 8.833396 2.414336 34 1 0 0.856069 6.508065 4.713158 35 1 0 -0.443265 10.491865 4.628114 36 1 0 3.765234 8.310257 6.711901 37 1 0 0.508592 4.673555 9.356821 38 1 0 0.301131 5.402505 11.506892 39 1 0 -0.386275 6.377525 13.651174 40 1 0 0.829986 10.270099 12.277861 41 1 0 1.509410 9.282307 10.112228 42 1 0 5.360593 8.120246 4.807243 43 1 0 5.603779 6.364125 4.909157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228254 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854389 4.920707 4.232125 0.000000 5 H 3.745875 5.079009 4.343173 0.978015 0.000000 6 N 7.611265 6.969941 4.047513 4.816610 4.108362 7 N 5.598038 5.956654 4.027135 2.744882 1.927687 8 N 5.648619 6.165987 2.987287 2.949658 2.510105 9 N 2.566249 5.587163 5.273015 4.211309 5.162843 10 N 9.354095 11.583960 12.168015 11.763937 12.726638 11 C 6.850008 6.455876 4.488312 4.014732 3.157073 12 C 6.914224 6.766302 3.022506 4.249007 3.759405 13 C 4.685958 6.135706 2.785991 2.416379 2.488795 14 C 3.358840 4.913322 2.985765 1.375219 1.905510 15 C 3.723341 3.689863 2.415175 2.490164 2.933927 16 C 3.612163 2.338420 3.611517 2.802390 3.143260 17 C 4.722786 1.343208 3.999952 4.126750 4.357314 18 C 5.640176 2.402933 3.561391 5.045334 5.310910 19 C 5.841043 3.592330 2.339906 4.874566 5.120046 20 C 5.123996 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871733 3.226644 2.398699 3.203592 22 C 1.742231 5.013168 4.640347 2.912950 3.868764 23 C 1.714200 6.004255 7.031567 4.523100 5.440833 24 C 2.542478 6.113646 6.599457 4.952430 5.915348 25 C 3.988982 7.097626 7.631561 6.409296 7.373597 26 C 4.704868 8.064037 8.979594 7.375089 8.331322 27 C 6.080110 9.111251 10.010965 8.709543 9.670595 28 C 6.765950 9.304985 9.876738 9.180386 10.144140 29 C 6.299483 8.492352 8.675354 8.434118 9.383775 30 C 4.982981 7.359499 7.469765 7.048867 7.997768 31 C 8.196733 10.547330 11.127411 10.608474 11.571647 32 H 7.363196 6.709490 5.453164 4.593656 3.651264 33 H 7.417468 7.262317 2.767082 4.940249 4.603711 34 H 3.020740 2.591208 4.492819 2.425365 2.778144 35 H 6.284115 2.660958 4.490318 6.026021 6.335173 36 H 3.733028 5.617590 2.998135 3.325857 4.055232 37 H 2.445800 6.605172 8.070675 5.293646 6.157277 38 H 4.432134 8.173888 9.336514 7.230778 8.160568 39 H 6.776687 9.925359 11.032379 9.501236 10.452837 40 H 7.123160 8.895921 8.800161 9.049861 9.978373 41 H 4.920447 6.860607 6.531599 6.602169 7.519051 42 H 5.270042 6.508320 2.254721 3.352167 3.524775 43 H 4.698030 6.962087 3.828315 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149664 0.000000 10 N 15.666264 14.235553 13.682915 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188463 14.596669 13 C 3.609621 2.432537 1.452941 4.917570 12.381829 14 C 4.478372 2.869663 2.437475 3.778644 11.382380 15 C 4.911102 3.727097 3.281300 3.577972 10.926696 16 C 5.526898 4.202075 4.193244 3.978337 11.036379 17 C 6.101093 5.144517 5.121501 4.764420 11.226621 18 C 6.363287 5.813716 5.491118 5.028810 11.068703 19 C 5.631728 5.336349 4.736904 4.990735 11.295097 20 C 4.746028 4.253401 3.528996 4.469229 11.370866 21 C 5.770481 4.327656 3.756836 2.409102 9.955490 22 C 7.078304 5.392305 5.045521 1.301668 8.877460 23 C 9.190097 7.256635 7.183280 2.307289 7.767120 24 C 9.293311 7.566138 7.257018 1.377054 6.865378 25 C 10.618517 8.979281 8.586959 2.459695 5.389598 26 C 11.799355 10.040437 9.745710 3.737185 4.831677 27 C 13.031613 11.342209 10.983317 4.876916 3.509229 28 C 13.201684 11.689223 11.194521 5.074807 2.595170 29 C 12.166364 10.800982 10.209817 4.230101 3.509806 30 C 10.840907 9.427547 8.869357 2.846605 4.832451 31 C 14.559069 13.095057 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147049 33 H 2.151098 3.228110 2.128630 7.336012 14.520279 34 H 5.849481 4.196366 4.458593 4.074646 11.136862 35 H 7.392361 6.893782 6.575120 5.478566 10.800516 36 H 6.017953 4.873709 4.030630 2.576244 9.735533 37 H 10.051835 8.035415 8.076336 3.350232 7.729779 38 H 11.846187 9.955982 9.788988 4.091120 5.632957 39 H 13.942877 12.180172 11.882082 5.839030 3.491938 40 H 12.479347 11.273970 10.588528 4.862948 3.493083 41 H 10.062492 8.801853 8.150185 2.480951 5.648341 42 H 3.934205 3.308017 2.069228 4.966891 12.171367 43 H 4.155955 2.792347 2.085203 5.149380 12.511805 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645781 4.114390 2.695701 1.577322 0.000000 16 C 5.022966 5.027875 3.891068 2.589664 1.476502 17 C 5.728842 5.713566 4.984848 3.826590 2.448514 18 C 6.293546 5.847181 5.306366 4.376055 2.812374 19 C 5.792024 4.945246 4.520712 3.905518 2.442020 20 C 4.865549 3.897016 3.187911 2.689654 1.467348 21 C 5.470439 4.785945 2.599132 1.467190 1.586449 22 C 6.606416 6.172038 3.887732 2.619482 2.679740 23 C 8.505370 8.404721 6.089227 4.792628 4.887780 24 C 8.791762 8.376042 6.050750 4.834721 4.713086 25 C 10.189205 9.647029 7.336392 6.189852 5.938081 26 C 11.279946 10.865285 8.500151 7.333223 7.179341 27 C 12.569598 12.058050 9.711135 8.584664 8.344891 28 C 12.872851 12.166368 9.906842 8.852486 8.463220 29 C 11.938299 11.099504 8.935616 7.939744 7.447963 30 C 10.575140 9.796224 7.606900 6.570274 6.118853 31 C 14.267923 13.502818 11.268900 10.247564 9.817230 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110780 5.455505 4.160091 2.758290 2.217646 35 H 7.345403 6.894331 6.352766 5.386157 3.812805 36 H 5.942351 4.881278 2.756782 2.175371 2.211875 37 H 9.280262 9.329199 7.031031 5.733476 5.866057 38 H 11.216789 10.978745 8.584364 7.387152 7.378719 39 H 13.423847 12.994148 10.615806 9.476097 9.294751 40 H 12.359431 11.379116 9.330665 8.420103 7.826706 41 H 9.896116 8.990439 6.912979 5.949657 5.389211 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904365 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098162 4.146374 4.664840 4.599384 3.857610 23 C 4.748975 5.607810 6.339717 6.639390 6.124057 24 C 4.809496 5.543568 5.970539 6.148652 5.720021 25 C 6.041066 6.588700 6.823337 7.024944 6.759418 26 C 7.158756 7.707370 8.051294 8.348528 8.088245 27 C 8.344434 8.780552 8.989956 9.289343 9.132097 28 C 8.571609 8.888170 8.870569 9.091388 9.043258 29 C 7.673183 7.947883 7.781501 7.900348 7.884360 30 C 6.366663 6.747164 6.681292 6.777112 6.654793 31 C 9.926518 10.166056 10.062895 10.287589 10.314743 32 H 5.547838 6.175641 6.866459 6.523642 5.705728 33 H 5.513001 6.113602 6.001915 4.919457 3.920824 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393093 3.715361 2.709101 37 H 5.579827 6.384018 7.202903 7.607931 7.135648 38 H 7.262743 7.902347 8.425731 8.775929 8.434521 39 H 9.230214 9.676647 9.956877 10.306518 10.140677 40 H 8.130288 8.300183 7.946848 7.990519 8.072214 41 H 5.773837 6.113731 5.892980 5.864509 5.763656 42 H 4.309114 5.251088 5.278641 4.281502 2.974920 43 H 4.676287 5.872759 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521982 4.950443 3.765425 2.422061 30 C 5.133198 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727399 6.620206 5.705432 4.229644 32 H 6.295530 7.319423 9.048562 9.453964 10.879265 33 H 5.003079 6.456268 8.792583 8.603289 9.779577 34 H 2.953566 3.063195 4.299891 4.663556 5.987664 35 H 4.923053 5.324882 6.754091 6.299618 6.963287 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288238 4.840318 2.737451 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953942 6.157763 5.889761 4.632821 3.404748 41 H 4.484936 3.744547 4.035294 2.679157 2.147676 42 H 2.758851 4.154232 6.485963 6.219220 7.372970 43 H 3.082865 4.119966 6.095539 6.159753 7.451674 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598476 12.713152 11.340796 33 H 11.050921 12.175540 12.169835 11.034569 9.786463 34 H 6.960844 8.219532 8.620920 7.867451 6.542246 35 H 8.144894 8.962738 8.750767 7.671007 6.703754 36 H 6.255094 7.325342 7.327830 6.258809 4.971141 37 H 2.922572 4.252546 5.282355 5.303570 4.304196 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613421 9.736011 9.783825 8.717444 7.449355 43 H 8.518315 9.747068 10.032137 9.150821 7.832902 31 32 33 34 35 31 C 0.000000 32 H 15.005952 0.000000 33 H 13.458590 4.166973 0.000000 34 H 10.007340 5.504141 6.080850 0.000000 35 H 9.852657 7.880563 6.996261 4.191200 0.000000 36 H 8.645964 6.865240 4.864261 3.963094 5.178131 37 H 6.621977 9.745318 9.770929 5.004975 7.557739 38 H 4.582942 11.781757 11.257386 6.905436 8.589137 39 H 2.675683 14.045636 13.147812 9.024888 9.916988 40 H 2.676306 13.174999 11.220800 8.448569 7.758155 41 H 4.595894 10.705866 8.914690 6.105181 5.945711 42 H 11.092680 5.195692 2.573310 4.785260 6.272275 43 H 11.397103 4.810912 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591431 2.279740 0.000000 39 H 8.314085 4.705929 2.453801 0.000000 40 H 6.590643 6.321160 4.956566 4.303187 0.000000 41 H 4.194741 4.776282 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824373 10.690121 8.997688 43 H 3.227625 6.971418 8.518973 10.597349 9.609554 41 42 43 41 H 0.000000 42 H 6.657692 0.000000 43 H 7.235440 1.775805 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): 0.3258606 0.0643690 0.0619615 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 2863.8721360862 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 = 2863.8379881133 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001322 -0.000000265 -0.000000117 2 9 -0.000000343 -0.000001681 0.000000031 3 9 -0.000001106 0.000001193 0.000000036 4 8 0.000001082 0.000000716 -0.000000089 5 1 0.000001227 0.000000761 -0.000000140 6 7 0.000000001 0.000002019 0.000000021 7 7 0.000000817 0.000001381 -0.000000128 8 7 0.000000314 0.000001827 0.000000016 9 7 0.000000076 -0.000000194 -0.000000082 10 7 -0.000001015 -0.000001963 0.000000066 11 6 0.000000691 0.000001661 -0.000000089 12 6 -0.000000185 0.000002078 -0.000000079 13 6 0.000000212 0.000001679 0.000000041 14 6 0.000000325 0.000000844 -0.000000055 15 6 -0.000000321 0.000000156 0.000000034 16 6 0.000000044 -0.000000451 -0.000000022 17 6 -0.000000309 -0.000001011 0.000000087 18 6 -0.000001373 -0.000000861 0.000000144 19 6 -0.000001579 -0.000000039 0.000000154 20 6 -0.000001033 0.000000329 0.000000112 21 6 0.000000001 0.000000563 -0.000000026 22 6 0.000000448 0.000000155 0.000000021 23 6 0.000001181 -0.000000752 -0.000000115 24 6 0.000000526 -0.000000538 -0.000000047 25 6 0.000000188 -0.000000889 0.000000022 26 6 0.000000668 -0.000001233 -0.000000041 27 6 0.000000362 -0.000001504 -0.000000022 28 6 -0.000000422 -0.000001451 0.000000008 29 6 -0.000000924 -0.000001078 0.000000095 30 6 -0.000000594 -0.000000798 0.000000059 31 6 -0.000000737 -0.000001695 0.000000127 32 1 0.000001035 0.000001465 -0.000000094 33 1 -0.000000723 0.000002369 0.000000054 34 1 0.000000607 -0.000000578 -0.000000063 35 1 -0.000001600 -0.000001356 0.000000192 36 1 -0.000000399 0.000000896 0.000000033 37 1 0.000001628 -0.000001069 -0.000000140 38 1 0.000001261 -0.000001289 -0.000000097 39 1 0.000000713 -0.000001783 -0.000000046 40 1 -0.000001511 -0.000001024 0.000000132 41 1 -0.000000951 -0.000000528 0.000000079 42 1 -0.000000304 0.000001906 0.000000009 43 1 0.000000700 0.000002030 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 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 0.000000176 RMS 0.000000041 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 25 32 DE= -6.37D-12 DEPred=-4.29D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 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 --- 0.00164 0.00232 0.00277 0.00907 0.01070 Eigenvalues --- 0.01197 0.01441 0.01532 0.01577 0.01797 Eigenvalues --- 0.01864 0.01889 0.01951 0.02004 0.02097 Eigenvalues --- 0.02103 0.02132 0.02152 0.02159 0.02188 Eigenvalues --- 0.02191 0.02212 0.02220 0.02235 0.02387 Eigenvalues --- 0.02445 0.02469 0.02522 0.02588 0.02656 Eigenvalues --- 0.02778 0.03396 0.04453 0.05018 0.05377 Eigenvalues --- 0.05630 0.05840 0.06575 0.06929 0.07229 Eigenvalues --- 0.07388 0.08171 0.09104 0.09890 0.12214 Eigenvalues --- 0.12989 0.14579 0.15660 0.15860 0.15960 Eigenvalues --- 0.15993 0.16001 0.16005 0.16019 0.16099 Eigenvalues --- 0.16534 0.17611 0.18818 0.19524 0.20916 Eigenvalues --- 0.21976 0.22240 0.22773 0.22911 0.23799 Eigenvalues --- 0.24015 0.24253 0.24385 0.24527 0.24951 Eigenvalues --- 0.24999 0.25431 0.25970 0.26050 0.27128 Eigenvalues --- 0.28639 0.29817 0.30564 0.30821 0.31999 Eigenvalues --- 0.32104 0.33193 0.34364 0.34747 0.34965 Eigenvalues --- 0.35027 0.35137 0.35200 0.35338 0.35413 Eigenvalues --- 0.35415 0.35443 0.35556 0.35665 0.35754 Eigenvalues --- 0.35968 0.35989 0.36410 0.40134 0.41120 Eigenvalues --- 0.41994 0.42547 0.43587 0.45816 0.46428 Eigenvalues --- 0.46652 0.47811 0.48215 0.48605 0.49205 Eigenvalues --- 0.50466 0.50991 0.51267 0.52555 0.53391 Eigenvalues --- 0.54544 0.56650 0.56983 0.58153 0.60689 Eigenvalues --- 0.64521 0.67175 1.28323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.78145140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63507920D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12873 -0.00000 0.00000 -0.00000 -0.00000 2.12873 A47 1.92620 -0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 -0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 -0.00000 0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 0.00000 0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.23611 D60 -2.57334 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 -0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12893 D64 -0.20708 -0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49001 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25014 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 -0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05159 0.00000 0.00000 0.00004 0.00004 -0.05155 D76 3.07315 0.00000 0.00000 0.00004 0.00004 3.07319 D77 1.28490 0.00000 0.00000 0.00004 0.00004 1.28493 D78 -1.87355 0.00000 0.00000 0.00004 0.00004 -1.87351 D79 -2.66940 0.00000 0.00000 0.00003 0.00003 -2.66937 D80 0.45533 0.00000 0.00000 0.00003 0.00003 0.45537 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13882 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D83 -3.12199 0.00000 0.00000 0.00001 0.00001 -3.12199 D84 0.00947 -0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95245 0.00000 0.00000 0.00005 0.00005 -2.95241 D86 0.18974 0.00000 0.00000 0.00005 0.00005 0.18979 D87 0.19969 0.00000 0.00000 0.00005 0.00005 0.19974 D88 -2.94130 0.00000 0.00000 0.00005 0.00005 -2.94124 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02182 0.00000 0.00000 0.00001 0.00001 0.02182 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 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 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000307 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.749098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726989 5.241198 7.313474 2 9 0 -1.081504 8.017265 3.887004 3 9 0 3.942262 9.708315 4.065601 4 8 0 3.113860 5.632778 4.849578 5 1 0 3.282194 5.418407 3.910311 6 7 0 5.206570 7.486679 0.927418 7 7 0 4.349649 6.049024 2.434227 8 7 0 4.957396 7.084157 3.062025 9 7 0 2.067121 7.504706 8.473852 10 7 0 -0.540389 9.411010 15.373916 11 6 0 4.523184 6.339412 1.157352 12 6 0 5.457248 7.928518 2.149177 13 6 0 4.960825 7.154129 4.513276 14 6 0 3.562578 6.916568 5.053931 15 6 0 2.450230 8.030544 4.955543 16 6 0 1.092341 7.559660 4.617213 17 6 0 0.152982 8.435635 4.211381 18 6 0 0.395559 9.854218 4.353890 19 6 0 1.685269 10.264623 4.333303 20 6 0 2.693402 9.394645 4.472631 21 6 0 3.119416 7.537959 6.306977 22 6 0 2.338132 6.871772 7.369186 23 6 0 1.066747 5.465507 8.879439 24 6 0 1.345917 6.720238 9.346063 25 6 0 0.942441 7.281836 10.649978 26 6 0 0.409362 6.470489 11.659563 27 6 0 0.024250 7.012940 12.874890 28 6 0 0.174615 8.386446 13.099285 29 6 0 0.712713 9.206893 12.101789 30 6 0 1.092217 8.653155 10.889182 31 6 0 -0.220719 8.953045 14.357267 32 1 0 4.143827 5.700341 0.373390 33 1 0 5.982969 8.833367 2.414314 34 1 0 0.856066 6.508093 4.713191 35 1 0 -0.443213 10.491911 4.628227 36 1 0 3.765285 8.310225 6.711904 37 1 0 0.508639 4.673535 9.356835 38 1 0 0.301256 5.402483 11.506933 39 1 0 -0.386197 6.377515 13.651196 40 1 0 0.829823 10.270128 12.277779 41 1 0 1.509295 9.282323 10.112167 42 1 0 5.360610 8.120215 4.807221 43 1 0 5.603781 6.364091 4.909121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228277 0.000000 3 F 5.950735 5.303750 0.000000 4 O 2.854387 4.920711 4.232124 0.000000 5 H 3.745875 5.079022 4.343169 0.978015 0.000000 6 N 7.611267 6.969975 4.047510 4.816610 4.108361 7 N 5.598034 5.956673 4.027128 2.744879 1.927684 8 N 5.648614 6.166002 2.987284 2.949657 2.510103 9 N 2.566249 5.587104 5.273018 4.211311 5.162843 10 N 9.354093 11.583802 12.168012 11.763938 12.726635 11 C 6.850009 6.455906 4.488306 4.014731 3.157070 12 C 6.914224 6.766328 3.022506 4.249007 3.759403 13 C 4.685948 6.135711 2.785992 2.416379 2.488794 14 C 3.358837 4.913324 2.985767 1.375218 1.905510 15 C 3.723354 3.689864 2.415175 2.490164 2.933928 16 C 3.612183 2.338420 3.611515 2.802393 3.143267 17 C 4.722807 1.343208 3.999951 4.126754 4.357324 18 C 5.640195 2.402934 3.561391 5.045337 5.310917 19 C 5.841058 3.592329 2.339907 4.874567 5.120049 20 C 5.124009 4.060794 1.350449 3.804014 4.058737 21 C 2.868275 4.871727 3.226652 2.398700 3.203593 22 C 1.742232 5.013149 4.640354 2.912951 3.868764 23 C 1.714200 6.004237 7.031575 4.523100 5.440832 24 C 2.542478 6.113589 6.599461 4.952430 5.915347 25 C 3.988982 7.097536 7.631562 6.409297 7.373596 26 C 4.704868 8.063985 8.979596 7.375090 8.331323 27 C 6.080110 9.111172 10.010965 8.709544 9.670595 28 C 6.765948 9.304851 9.876737 9.180387 10.144138 29 C 6.299481 8.492180 8.675352 8.434119 9.383772 30 C 4.982979 7.359342 7.469764 7.048868 7.997764 31 C 8.196731 10.547182 11.127409 10.608475 11.571645 32 H 7.363198 6.709523 5.453156 4.593654 3.651262 33 H 7.417467 7.262342 2.767087 4.940250 4.603710 34 H 3.020762 2.591209 4.492816 2.425368 2.778152 35 H 6.284133 2.660959 4.490318 6.026022 6.335180 36 H 3.733023 5.617584 2.998148 3.325858 4.055232 37 H 2.445801 6.605159 8.070683 5.293646 6.157277 38 H 4.432135 8.173887 9.336516 7.230778 8.160570 39 H 6.776687 9.925305 11.032380 9.501237 10.452838 40 H 7.123157 8.895711 8.800157 9.049862 9.978368 41 H 4.920443 6.860413 6.531597 6.602170 7.519045 42 H 5.270033 6.508320 2.254722 3.352167 3.524773 43 H 4.698012 6.962092 3.828315 2.595780 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618611 6.149668 0.000000 10 N 15.666266 14.235553 13.682928 7.618660 0.000000 11 C 1.355031 1.320927 2.090685 7.805211 15.400817 12 C 1.323162 2.200120 1.340183 7.188469 14.596683 13 C 3.609621 2.432537 1.452941 4.917579 12.381856 14 C 4.478376 2.869662 2.437476 3.778645 11.382384 15 C 4.911110 3.727097 3.281302 3.577956 10.926663 16 C 5.526916 4.202083 4.193251 3.978301 11.036302 17 C 6.101122 5.144531 5.121513 4.764369 11.226500 18 C 6.363316 5.813728 5.491130 5.028758 11.068577 19 C 5.631749 5.336355 4.736911 4.990701 11.295014 20 C 4.746039 4.253401 3.528998 4.469213 11.370826 21 C 5.770486 4.327655 3.756837 2.409102 9.955494 22 C 7.078307 5.392304 5.045521 1.301668 8.877460 23 C 9.190099 7.256632 7.183278 2.307289 7.767117 24 C 9.293313 7.566136 7.257020 1.377054 6.865378 25 C 10.618519 8.979279 8.586965 2.459695 5.389597 26 C 11.799355 10.040434 9.745709 3.737181 4.831678 27 C 13.031614 11.342207 10.983320 4.876914 3.509229 28 C 13.201686 11.689222 11.194531 5.074808 2.595170 29 C 12.166366 10.800982 10.209832 4.230105 3.509806 30 C 10.840910 9.427546 8.869371 2.846611 4.832451 31 C 14.559072 13.095056 12.565354 6.476610 1.159954 32 H 2.151133 2.100236 3.131390 8.554877 16.147034 33 H 2.151098 3.228110 2.128630 7.336021 14.520301 34 H 5.849495 4.196372 4.458599 4.074612 11.136789 35 H 7.392392 6.893795 6.575131 5.478504 10.800353 36 H 6.017957 4.873708 4.030630 2.576253 9.735554 37 H 10.051836 8.035411 8.076334 3.350232 7.729773 38 H 11.846186 9.955978 9.788980 4.091113 5.632958 39 H 13.942878 12.180170 11.882082 5.839026 3.491938 40 H 12.479351 11.273970 10.588549 4.862954 3.493083 41 H 10.062495 8.801852 8.150205 2.480961 5.648341 42 H 3.934205 3.308017 2.069228 4.966901 12.171400 43 H 4.155953 2.792350 2.085203 5.149395 12.511853 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612674 1.517839 0.000000 15 C 4.645786 4.114397 2.695699 1.577321 0.000000 16 C 5.022980 5.027889 3.891069 2.589664 1.476503 17 C 5.728866 5.713588 4.984852 3.826591 2.448514 18 C 6.293569 5.847203 5.306368 4.376055 2.812374 19 C 5.792039 4.945263 4.520712 3.905518 2.442019 20 C 4.865555 3.897026 3.187910 2.689655 1.467348 21 C 5.470441 4.785948 2.599130 1.467190 1.586450 22 C 6.606417 6.172042 3.887732 2.619482 2.679737 23 C 8.505369 8.404722 6.089225 4.792626 4.887780 24 C 8.791760 8.376046 6.050756 4.834721 4.713074 25 C 10.189201 9.647036 7.336404 6.189853 5.938061 26 C 11.279944 10.865286 8.500152 7.333221 7.179330 27 C 12.569596 12.058054 9.711142 8.584664 8.344875 28 C 12.872846 12.166379 9.906864 8.852489 8.463191 29 C 11.938293 11.099520 8.935649 7.939750 7.447925 30 C 10.575134 9.796238 7.606930 6.570280 6.118816 31 C 14.267917 13.502831 11.268924 10.247568 9.817199 32 H 1.080241 3.137399 4.463143 4.870782 5.412416 33 H 3.151307 1.079551 2.875806 4.062018 4.425225 34 H 5.110792 5.455516 4.160092 2.758290 2.217645 35 H 7.345428 6.894354 6.352765 5.386155 3.812804 36 H 5.942353 4.881282 2.756780 2.175372 2.211875 37 H 9.280261 9.329200 7.031028 5.733474 5.866059 38 H 11.216788 10.978739 8.584351 7.387145 7.378719 39 H 13.423845 12.994149 10.615807 9.476095 9.294740 40 H 12.359423 11.379138 9.330709 8.420113 7.826659 41 H 9.896109 8.990458 6.913020 5.949666 5.389163 42 H 4.146575 2.666699 1.086073 2.177740 2.915537 43 H 3.904365 3.175877 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639091 3.741266 4.074187 3.658806 2.644541 22 C 3.098151 4.146358 4.664824 4.599376 3.857608 23 C 4.748969 5.607798 6.339706 6.639385 6.124059 24 C 4.809465 5.543522 5.970494 6.148625 5.720010 25 C 6.041019 6.588629 6.823265 7.024898 6.759397 26 C 7.158732 7.707330 8.051252 8.348501 8.088233 27 C 8.344396 8.780491 8.989893 9.289302 9.132078 28 C 8.571542 8.888066 8.870462 9.091318 9.043224 29 C 7.673094 7.947747 7.781359 7.900255 7.884316 30 C 6.366579 6.747037 6.681162 6.777026 6.654752 31 C 9.926445 10.165942 10.062776 10.287511 10.314706 32 H 5.547853 6.175666 6.866483 6.523657 5.705733 33 H 5.513015 6.113623 6.001937 4.919476 3.920836 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477888 4.395119 4.393085 3.715358 2.709104 37 H 5.579824 6.384010 7.202896 7.607930 7.135651 38 H 7.262745 7.902346 8.425726 8.775925 8.434520 39 H 9.230189 9.676605 9.956832 10.306489 10.140664 40 H 8.130180 8.300016 7.946671 7.990401 8.072158 41 H 5.773728 6.113571 5.892811 5.864397 5.763601 42 H 4.309112 5.251086 5.278637 4.281498 2.974916 43 H 4.676289 5.872762 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217091 1.367488 0.000000 25 C 4.864820 3.588830 2.539549 1.475933 0.000000 26 C 6.093772 4.721071 3.028404 2.508344 1.400613 27 C 7.279641 5.973839 4.409645 3.779563 2.421903 28 C 7.451659 6.309443 5.209115 4.270231 2.794428 29 C 6.492873 5.521984 4.950439 3.765425 2.422061 30 C 5.133205 4.137149 3.768397 2.486312 1.400060 31 C 8.829844 7.727399 6.620203 5.705431 4.229643 32 H 6.295532 7.319423 9.048560 9.453960 10.879258 33 H 5.003084 6.456272 8.792586 8.603296 9.779587 34 H 2.953562 3.063184 4.299883 4.663525 5.987619 35 H 4.923044 5.324862 6.754075 6.299562 6.963197 36 H 1.085130 2.130242 4.480261 3.914102 4.953227 37 H 4.931806 3.482820 1.080097 2.211367 2.943405 38 H 6.288229 4.840312 2.737457 2.738093 2.162743 39 H 8.220311 6.865123 5.070746 4.653155 3.404466 40 H 6.953952 6.157768 5.889756 4.632821 3.404748 41 H 4.484949 3.744552 4.035288 2.679157 2.147676 42 H 2.758848 4.154233 6.485962 6.219227 7.372985 43 H 3.082862 4.119966 6.095536 6.159764 7.451696 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912894 13.228051 13.598463 12.713135 11.340781 33 H 11.050923 12.175547 12.169853 11.034596 9.786487 34 H 6.960822 8.219497 8.620856 7.867367 6.542165 35 H 8.144839 8.962657 8.750630 7.670826 6.703591 36 H 6.255092 7.325346 7.327848 6.258840 4.971172 37 H 2.922577 4.252547 5.282349 5.303560 4.304187 38 H 1.084260 2.131105 3.384621 3.872556 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736020 9.783851 8.717485 7.449393 43 H 8.518319 9.747083 10.032175 9.150876 7.832953 31 32 33 34 35 31 C 0.000000 32 H 15.005938 0.000000 33 H 13.458611 4.166973 0.000000 34 H 10.007271 5.504154 6.080861 0.000000 35 H 9.852505 7.880591 6.996284 4.191200 0.000000 36 H 8.645984 6.865242 4.864265 3.963091 5.178120 37 H 6.621971 9.745317 9.770931 5.004971 7.557728 38 H 4.582942 11.781759 11.257377 6.905441 8.589128 39 H 2.675683 14.045634 13.147814 9.024866 9.916930 40 H 2.676307 13.174978 11.220835 8.448467 7.757929 41 H 4.595894 10.705846 8.914722 6.105080 5.945502 42 H 11.092711 5.195691 2.573309 4.785258 6.272268 43 H 11.397146 4.810913 3.530604 4.753937 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591416 2.279757 0.000000 39 H 8.314082 4.705934 2.453802 0.000000 40 H 6.590685 6.321149 4.956567 4.303187 0.000000 41 H 4.194790 4.776270 4.296264 4.955353 2.475341 42 H 2.491783 7.491343 8.824357 10.690122 8.997744 43 H 3.227619 6.971414 8.518954 10.597353 9.609626 41 42 43 41 H 0.000000 42 H 6.657746 0.000000 43 H 7.235508 1.775805 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): 0.3258624 0.0643694 0.0619615 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 2863.8733602330 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 = 2863.8392122307 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000006 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001457 -0.000000200 -0.000000108 2 9 -0.000000185 -0.000001626 0.000000048 3 9 -0.000001220 0.000001192 0.000000120 4 8 0.000000980 0.000000682 0.000000155 5 1 0.000001199 0.000000643 -0.000000382 6 7 -0.000000062 0.000001858 0.000000183 7 7 0.000000940 0.000001527 -0.000000137 8 7 0.000000320 0.000001785 0.000000222 9 7 -0.000000004 -0.000000163 -0.000000033 10 7 -0.000000881 -0.000002047 0.000000072 11 6 0.000000686 0.000001685 -0.000000332 12 6 -0.000000213 0.000002110 -0.000000045 13 6 0.000000224 0.000001626 -0.000000069 14 6 0.000000698 0.000001199 -0.000000040 15 6 -0.000000502 0.000000071 0.000000195 16 6 0.000000057 -0.000000606 -0.000000009 17 6 -0.000000629 -0.000000878 -0.000000002 18 6 -0.000001244 -0.000000891 0.000000067 19 6 -0.000001439 -0.000000415 0.000000224 20 6 -0.000000976 0.000000745 0.000000001 21 6 -0.000000069 0.000000589 -0.000000071 22 6 0.000000292 0.000000062 -0.000000074 23 6 0.000001010 -0.000000606 -0.000000109 24 6 0.000000611 -0.000000646 0.000000023 25 6 0.000000174 -0.000000951 -0.000000027 26 6 0.000000619 -0.000001130 0.000000006 27 6 0.000000358 -0.000001511 -0.000000210 28 6 -0.000000381 -0.000001380 0.000000182 29 6 -0.000000861 -0.000001263 0.000000096 30 6 -0.000000614 -0.000000744 0.000000063 31 6 -0.000000886 -0.000001601 0.000000038 32 1 0.000001044 0.000001416 -0.000000149 33 1 -0.000000702 0.000002415 0.000000010 34 1 0.000000570 -0.000000681 -0.000000015 35 1 -0.000001673 -0.000001312 0.000000138 36 1 -0.000000338 0.000000927 0.000000039 37 1 0.000001651 -0.000001078 -0.000000108 38 1 0.000001211 -0.000001331 -0.000000149 39 1 0.000000664 -0.000001780 -0.000000026 40 1 -0.000001421 -0.000001001 0.000000186 41 1 -0.000000861 -0.000000550 0.000000090 42 1 -0.000000291 0.000001878 0.000000010 43 1 0.000000689 0.000001980 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 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 0.000000284 RMS 0.000000082 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 25 33 DE= 8.14D-11 DEPred=-2.75D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 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 --- 0.00095 0.00183 0.00335 0.00931 0.01074 Eigenvalues --- 0.01218 0.01440 0.01568 0.01589 0.01799 Eigenvalues --- 0.01861 0.01888 0.01959 0.02016 0.02095 Eigenvalues --- 0.02104 0.02151 0.02159 0.02178 0.02190 Eigenvalues --- 0.02199 0.02212 0.02229 0.02236 0.02403 Eigenvalues --- 0.02445 0.02488 0.02530 0.02583 0.02663 Eigenvalues --- 0.02830 0.03415 0.04534 0.05151 0.05441 Eigenvalues --- 0.05728 0.05876 0.06678 0.06946 0.07306 Eigenvalues --- 0.07468 0.08205 0.09071 0.09875 0.12303 Eigenvalues --- 0.13023 0.14621 0.15669 0.15861 0.15962 Eigenvalues --- 0.15993 0.16001 0.16006 0.16018 0.16104 Eigenvalues --- 0.16548 0.17654 0.18694 0.19669 0.20937 Eigenvalues --- 0.21996 0.22357 0.22774 0.22917 0.23828 Eigenvalues --- 0.24037 0.24273 0.24486 0.24552 0.24958 Eigenvalues --- 0.24998 0.25416 0.25954 0.26109 0.27249 Eigenvalues --- 0.28843 0.29728 0.30708 0.30996 0.32236 Eigenvalues --- 0.32298 0.33196 0.34339 0.34778 0.34970 Eigenvalues --- 0.35034 0.35145 0.35213 0.35344 0.35405 Eigenvalues --- 0.35418 0.35438 0.35571 0.35664 0.35762 Eigenvalues --- 0.35970 0.35984 0.36364 0.40180 0.40695 Eigenvalues --- 0.41977 0.42550 0.43838 0.45809 0.46382 Eigenvalues --- 0.46642 0.47805 0.48245 0.48593 0.49304 Eigenvalues --- 0.50546 0.50967 0.51301 0.52588 0.53505 Eigenvalues --- 0.54670 0.56704 0.57256 0.58065 0.60732 Eigenvalues --- 0.64506 0.66895 1.28231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.34784900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36309 0.63691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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-0.00000 0.02182 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.943353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726959 5.241212 7.313465 2 9 0 -1.081505 8.017224 3.886957 3 9 0 3.942242 9.708323 4.065599 4 8 0 3.113869 5.632780 4.849587 5 1 0 3.282210 5.418405 3.910322 6 7 0 5.206583 7.486686 0.927430 7 7 0 4.349672 6.049025 2.434240 8 7 0 4.957405 7.084167 3.062038 9 7 0 2.067112 7.504711 8.473853 10 7 0 -0.540337 9.410999 15.373943 11 6 0 4.523210 6.339412 1.157365 12 6 0 5.457251 7.928531 2.149189 13 6 0 4.960824 7.154144 4.513289 14 6 0 3.562575 6.916576 5.053935 15 6 0 2.450217 8.030541 4.955533 16 6 0 1.092336 7.559642 4.617191 17 6 0 0.152973 8.435606 4.211345 18 6 0 0.395535 9.854193 4.353851 19 6 0 1.685241 10.264610 4.333276 20 6 0 2.693382 9.394642 4.472617 21 6 0 3.119397 7.537970 6.306974 22 6 0 2.338115 6.871781 7.369183 23 6 0 1.066721 5.465519 8.879432 24 6 0 1.345904 6.720245 9.346062 25 6 0 0.942440 7.281839 10.649982 26 6 0 0.409322 6.470498 11.659551 27 6 0 0.024223 7.012945 12.874884 28 6 0 0.174641 8.386443 13.099301 29 6 0 0.712777 9.206883 12.101821 30 6 0 1.092267 8.653149 10.889208 31 6 0 -0.220680 8.953038 14.357289 32 1 0 4.143864 5.700333 0.373403 33 1 0 5.982960 8.833387 2.414325 34 1 0 0.856070 6.508073 4.713170 35 1 0 -0.443246 10.491879 4.628177 36 1 0 3.765257 8.310243 6.711901 37 1 0 0.508609 4.673548 9.356825 38 1 0 0.301173 5.402499 11.506905 39 1 0 -0.386256 6.377525 13.651178 40 1 0 0.829929 10.270110 12.277828 41 1 0 1.509375 9.282312 10.112206 42 1 0 5.360601 8.120234 4.807232 43 1 0 5.603783 6.364113 4.909141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228257 0.000000 3 F 5.950730 5.303750 0.000000 4 O 2.854389 4.920710 4.232125 0.000000 5 H 3.745876 5.079018 4.343172 0.978015 0.000000 6 N 7.611266 6.969959 4.047509 4.816610 4.108362 7 N 5.598037 5.956667 4.027131 2.744881 1.927686 8 N 5.648619 6.165997 2.987286 2.949658 2.510105 9 N 2.566249 5.587135 5.273018 4.211310 5.162843 10 N 9.354094 11.583882 12.168015 11.763938 12.726637 11 C 6.850009 6.455893 4.488308 4.014732 3.157072 12 C 6.914225 6.766317 3.022505 4.249007 3.759405 13 C 4.685955 6.135710 2.785994 2.416379 2.488795 14 C 3.358840 4.913324 2.985767 1.375219 1.905510 15 C 3.723345 3.689864 2.415176 2.490163 2.933928 16 C 3.612168 2.338420 3.611515 2.802391 3.143264 17 C 4.722789 1.343208 3.999951 4.126753 4.357321 18 C 5.640176 2.402934 3.561391 5.045336 5.310916 19 C 5.841043 3.592329 2.339907 4.874566 5.120049 20 C 5.123999 4.060794 1.350449 3.804014 4.058738 21 C 2.868275 4.871730 3.226650 2.398699 3.203593 22 C 1.742231 5.013157 4.640352 2.912951 3.868765 23 C 1.714200 6.004238 7.031571 4.523101 5.440833 24 C 2.542478 6.113616 6.599460 4.952431 5.915348 25 C 3.988982 7.097581 7.631563 6.409297 7.373597 26 C 4.704868 8.064003 8.979596 7.375091 8.331323 27 C 6.080110 9.111204 10.010966 8.709544 9.670595 28 C 6.765949 9.304918 9.876739 9.180387 10.144140 29 C 6.299482 8.492275 8.675354 8.434119 9.383774 30 C 4.982980 7.359430 7.469765 7.048867 7.997767 31 C 8.196732 10.547257 11.127411 10.608475 11.571647 32 H 7.363197 6.709510 5.453159 4.593656 3.651264 33 H 7.417468 7.262330 2.767083 4.940250 4.603711 34 H 3.020748 2.591209 4.492817 2.425366 2.778147 35 H 6.284112 2.660959 4.490319 6.026021 6.335178 36 H 3.733027 5.617586 2.998144 3.325858 4.055232 37 H 2.445800 6.605156 8.070679 5.293647 6.157278 38 H 4.432135 8.173872 9.336517 7.230779 8.160570 39 H 6.776687 9.925321 11.032381 9.501238 10.452838 40 H 7.123158 8.895830 8.800160 9.049861 9.978371 41 H 4.920445 6.860527 6.531599 6.602169 7.519048 42 H 5.270040 6.508321 2.254725 3.352167 3.524774 43 H 4.698025 6.962091 3.828318 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149666 0.000000 10 N 15.666264 14.235554 13.682921 7.618660 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400820 12 C 1.323162 2.200120 1.340183 7.188466 14.596674 13 C 3.609621 2.432537 1.452941 4.917574 12.381841 14 C 4.478373 2.869663 2.437476 3.778644 11.382382 15 C 4.911105 3.727097 3.281301 3.577966 10.926681 16 C 5.526906 4.202080 4.193248 3.978322 11.036343 17 C 6.101109 5.144527 5.121509 4.764396 11.226561 18 C 6.363304 5.813726 5.491127 5.028782 11.068636 19 C 5.631741 5.336355 4.736910 4.990715 11.295051 20 C 4.746033 4.253403 3.528998 4.469221 11.370845 21 C 5.770483 4.327656 3.756837 2.409102 9.955492 22 C 7.078305 5.392305 5.045522 1.301668 8.877460 23 C 9.190098 7.256635 7.183280 2.307289 7.767118 24 C 9.293312 7.566138 7.257020 1.377054 6.865378 25 C 10.618517 8.979281 8.586962 2.459695 5.389597 26 C 11.799355 10.040437 9.745711 3.737184 4.831677 27 C 13.031613 11.342209 10.983319 4.876916 3.509229 28 C 13.201684 11.689223 11.194526 5.074807 2.595170 29 C 12.166363 10.800982 10.209822 4.230103 3.509806 30 C 10.840907 9.427547 8.869362 2.846607 4.832451 31 C 14.559069 13.095057 12.565347 6.476610 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147043 33 H 2.151098 3.228110 2.128630 7.336015 14.520288 34 H 5.849485 4.196368 4.458595 4.074634 11.136832 35 H 7.392380 6.893793 6.575129 5.478530 10.800427 36 H 6.017955 4.873709 4.030631 2.576247 9.735542 37 H 10.051836 8.035415 8.076336 3.350232 7.729776 38 H 11.846188 9.955983 9.788988 4.091118 5.632957 39 H 13.942878 12.180173 11.882084 5.839029 3.491938 40 H 12.479347 11.273969 10.588535 4.862950 3.493083 41 H 10.062491 8.801852 8.150191 2.480954 5.648342 42 H 3.934205 3.308017 2.069228 4.966895 12.171381 43 H 4.155954 2.792348 2.085203 5.149386 12.511827 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645783 4.114393 2.695700 1.577321 0.000000 16 C 5.022972 5.027882 3.891069 2.589664 1.476503 17 C 5.728856 5.713579 4.984851 3.826591 2.448514 18 C 6.293561 5.847194 5.306368 4.376055 2.812374 19 C 5.792034 4.945257 4.520713 3.905517 2.442019 20 C 4.865553 3.897021 3.187911 2.689655 1.467348 21 C 5.470440 4.785946 2.599131 1.467190 1.586449 22 C 6.606417 6.172040 3.887733 2.619482 2.679738 23 C 8.505370 8.404722 6.089228 4.792628 4.887778 24 C 8.791761 8.376044 6.050753 4.834722 4.713080 25 C 10.189204 9.647032 7.336397 6.189853 5.938072 26 C 11.279946 10.865286 8.500154 7.333223 7.179335 27 C 12.569598 12.058052 9.711140 8.584665 8.344883 28 C 12.872849 12.166372 9.906852 8.852487 8.463207 29 C 11.938296 11.099509 8.935629 7.939746 7.447947 30 C 10.575137 9.796228 7.606911 6.570276 6.118837 31 C 14.267920 13.502823 11.268911 10.247566 9.817215 32 H 1.080241 3.137399 4.463143 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110784 5.455508 4.160092 2.758290 2.217646 35 H 7.345421 6.894345 6.352766 5.386155 3.812804 36 H 5.942352 4.881280 2.756781 2.175372 2.211875 37 H 9.280262 9.329201 7.031032 5.733476 5.866056 38 H 11.216790 10.978744 8.584362 7.387151 7.378717 39 H 13.423847 12.994150 10.615809 9.476098 9.294744 40 H 12.359426 11.379123 9.330681 8.420106 7.826686 41 H 9.896112 8.990444 6.912993 5.949659 5.389192 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904366 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741268 4.074188 3.658805 2.644539 22 C 3.098157 4.146364 4.664828 4.599376 3.857608 23 C 4.748969 5.607797 6.339702 6.639380 6.124055 24 C 4.809481 5.543543 5.970511 6.148633 5.720014 25 C 6.041044 6.588663 6.823297 7.024916 6.759407 26 C 7.158742 7.707343 8.051263 8.348506 8.088237 27 C 8.344414 8.780515 8.989914 9.289315 9.132085 28 C 8.571579 8.888118 8.870511 9.091348 9.043240 29 C 7.673145 7.947821 7.781432 7.900301 7.884339 30 C 6.366628 6.747107 6.681230 6.777069 6.654774 31 C 9.926484 10.165999 10.062831 10.287545 10.314723 32 H 5.547845 6.175656 6.866475 6.523653 5.705732 33 H 5.513007 6.113613 6.001927 4.919468 3.920829 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477890 4.395121 4.393086 3.715356 2.709102 37 H 5.579822 6.384005 7.202889 7.607922 7.135646 38 H 7.262738 7.902335 8.425714 8.775917 8.434517 39 H 9.230198 9.676617 9.956842 10.306494 10.140668 40 H 8.130244 8.300110 7.946766 7.990463 8.072188 41 H 5.773794 6.113664 5.892905 5.864458 5.763632 42 H 4.309114 5.251088 5.278641 4.281501 2.974919 43 H 4.676288 5.872761 6.294033 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508345 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950442 3.765425 2.422061 30 C 5.133200 4.137147 3.768400 2.486312 1.400061 31 C 8.829842 7.727399 6.620205 5.705432 4.229643 32 H 6.295531 7.319423 9.048562 9.453963 10.879263 33 H 5.003081 6.456270 8.792585 8.603292 9.779581 34 H 2.953566 3.063192 4.299887 4.663544 5.987647 35 H 4.923044 5.324866 6.754070 6.299581 6.963234 36 H 1.085130 2.130241 4.480261 3.914098 4.953221 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288235 4.840316 2.737453 2.738094 2.162743 39 H 8.220314 6.865125 5.070745 4.653155 3.404466 40 H 6.953945 6.157765 5.889759 4.632821 3.404748 41 H 4.484940 3.744548 4.035292 2.679157 2.147676 42 H 2.758850 4.154233 6.485964 6.219223 7.372977 43 H 3.082864 4.119966 6.095540 6.159759 7.451684 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912896 13.228054 13.598470 12.713144 11.340790 33 H 11.050923 12.175543 12.169842 11.034578 9.786471 34 H 6.960834 8.219516 8.620894 7.867418 6.542215 35 H 8.144851 8.962683 8.750691 7.670917 6.703673 36 H 6.255094 7.325345 7.327838 6.258820 4.971152 37 H 2.922573 4.252546 5.282352 5.303566 4.304193 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613424 9.736017 9.783836 8.717460 7.449369 43 H 8.518321 9.747078 10.032155 9.150843 7.832922 31 32 33 34 35 31 C 0.000000 32 H 15.005946 0.000000 33 H 13.458598 4.166973 0.000000 34 H 10.007312 5.504145 6.080853 0.000000 35 H 9.852573 7.880583 6.996275 4.191200 0.000000 36 H 8.645972 6.865241 4.864263 3.963094 5.178121 37 H 6.621974 9.745319 9.770930 5.004972 7.557719 38 H 4.582942 11.781759 11.257385 6.905435 8.589112 39 H 2.675683 14.045635 13.147815 9.024876 9.916940 40 H 2.676306 13.174990 11.220811 8.448530 7.758049 41 H 4.595894 10.705857 8.914700 6.105145 5.945616 42 H 11.092694 5.195692 2.573310 4.785259 6.272272 43 H 11.397123 4.810913 3.530608 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591427 2.279746 0.000000 39 H 8.314085 4.705931 2.453801 0.000000 40 H 6.590658 6.321156 4.956566 4.303187 0.000000 41 H 4.194757 4.776278 4.296264 4.955353 2.475341 42 H 2.491785 7.491346 8.824370 10.690125 8.997709 43 H 3.227622 6.971420 8.518971 10.597356 9.609581 41 42 43 41 H 0.000000 42 H 6.657711 0.000000 43 H 7.235464 1.775805 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): 0.3258615 0.0643692 0.0619615 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 2863.8728039333 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 = 2863.8386559439 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2957 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001338 -0.000000276 -0.000000106 2 9 -0.000000193 -0.000001666 0.000000020 3 9 -0.000001273 0.000001113 0.000000164 4 8 0.000001105 0.000000607 -0.000000110 5 1 0.000001195 0.000000792 -0.000000097 6 7 0.000000049 0.000002006 -0.000000001 7 7 0.000000866 0.000001490 -0.000000108 8 7 0.000000256 0.000001763 -0.000000044 9 7 0.000000006 -0.000000114 -0.000000006 10 7 -0.000000993 -0.000001936 0.000000145 11 6 0.000000671 0.000001573 -0.000000065 12 6 -0.000000224 0.000002125 0.000000032 13 6 0.000000232 0.000001693 -0.000000050 14 6 0.000000383 0.000000873 -0.000000016 15 6 -0.000000200 0.000000376 -0.000000012 16 6 -0.000000028 -0.000000469 0.000000007 17 6 -0.000000597 -0.000000983 0.000000056 18 6 -0.000001204 -0.000000894 0.000000125 19 6 -0.000001395 -0.000000234 0.000000131 20 6 -0.000001095 0.000000523 0.000000051 21 6 0.000000100 0.000000557 -0.000000019 22 6 0.000000349 0.000000065 -0.000000068 23 6 0.000001202 -0.000000687 -0.000000110 24 6 0.000000477 -0.000000616 -0.000000021 25 6 0.000000189 -0.000000865 -0.000000036 26 6 0.000000605 -0.000001217 -0.000000061 27 6 0.000000331 -0.000001491 -0.000000004 28 6 -0.000000425 -0.000001444 0.000000073 29 6 -0.000000881 -0.000001091 0.000000084 30 6 -0.000000560 -0.000000811 0.000000075 31 6 -0.000000724 -0.000001763 0.000000008 32 1 0.000001037 0.000001442 -0.000000108 33 1 -0.000000701 0.000002383 0.000000057 34 1 0.000000588 -0.000000666 -0.000000042 35 1 -0.000001672 -0.000001326 0.000000146 36 1 -0.000000402 0.000000903 0.000000028 37 1 0.000001671 -0.000001057 -0.000000141 38 1 0.000001253 -0.000001289 -0.000000101 39 1 0.000000720 -0.000001777 -0.000000060 40 1 -0.000001485 -0.000001027 0.000000141 41 1 -0.000000944 -0.000000537 0.000000096 42 1 -0.000000302 0.000001910 0.000000019 43 1 0.000000675 0.000002042 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 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 0.000000155 RMS 0.000000027 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 25 34 DE= -4.14D-11 DEPred=-4.94D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 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 --- 0.00146 0.00159 0.00288 0.00933 0.01069 Eigenvalues --- 0.01184 0.01450 0.01550 0.01573 0.01800 Eigenvalues --- 0.01860 0.01887 0.01959 0.02009 0.02095 Eigenvalues --- 0.02103 0.02151 0.02159 0.02161 0.02190 Eigenvalues --- 0.02199 0.02212 0.02228 0.02237 0.02391 Eigenvalues --- 0.02444 0.02478 0.02539 0.02582 0.02689 Eigenvalues --- 0.02803 0.03436 0.04553 0.05115 0.05414 Eigenvalues --- 0.05702 0.05856 0.06639 0.06993 0.07275 Eigenvalues --- 0.07404 0.08200 0.09096 0.09859 0.12255 Eigenvalues --- 0.13018 0.14631 0.15711 0.15858 0.15962 Eigenvalues --- 0.15994 0.16002 0.16006 0.16023 0.16101 Eigenvalues --- 0.16543 0.17676 0.18830 0.19612 0.20944 Eigenvalues --- 0.21983 0.22275 0.22792 0.22921 0.23807 Eigenvalues --- 0.24040 0.24260 0.24416 0.24551 0.24955 Eigenvalues --- 0.24997 0.25425 0.25972 0.26146 0.27192 Eigenvalues --- 0.28674 0.29780 0.30638 0.30798 0.32043 Eigenvalues --- 0.32341 0.33191 0.34364 0.34771 0.34971 Eigenvalues --- 0.35033 0.35148 0.35209 0.35340 0.35413 Eigenvalues --- 0.35421 0.35447 0.35563 0.35678 0.35770 Eigenvalues --- 0.35970 0.35992 0.36475 0.40203 0.41203 Eigenvalues --- 0.41989 0.42548 0.43599 0.45818 0.46506 Eigenvalues --- 0.46644 0.47790 0.48263 0.48627 0.49294 Eigenvalues --- 0.50576 0.51093 0.51276 0.52582 0.53511 Eigenvalues --- 0.54602 0.56688 0.57110 0.58244 0.60654 Eigenvalues --- 0.64536 0.67060 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.46240467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46149945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.553064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726937 5.241223 7.313459 2 9 0 -1.081502 8.017195 3.886901 3 9 0 3.942234 9.708328 4.065608 4 8 0 3.113872 5.632784 4.849595 5 1 0 3.282219 5.418406 3.910331 6 7 0 5.206594 7.486689 0.927443 7 7 0 4.349687 6.049027 2.434253 8 7 0 4.957410 7.084174 3.062051 9 7 0 2.067097 7.504718 8.473853 10 7 0 -0.540286 9.410985 15.373973 11 6 0 4.523227 6.339411 1.157378 12 6 0 5.457254 7.928540 2.149202 13 6 0 4.960820 7.154156 4.513301 14 6 0 3.562570 6.916582 5.053940 15 6 0 2.450205 8.030541 4.955525 16 6 0 1.092332 7.559632 4.617170 17 6 0 0.152969 8.435587 4.211303 18 6 0 0.395520 9.854176 4.353799 19 6 0 1.685224 10.264603 4.333241 20 6 0 2.693367 9.394641 4.472605 21 6 0 3.119379 7.537980 6.306973 22 6 0 2.338096 6.871790 7.369181 23 6 0 1.066702 5.465527 8.879429 24 6 0 1.345891 6.720251 9.346062 25 6 0 0.942436 7.281841 10.649987 26 6 0 0.409295 6.470503 11.659546 27 6 0 0.024210 7.012946 12.874885 28 6 0 0.174664 8.386437 13.099318 29 6 0 0.712822 9.206874 12.101848 30 6 0 1.092298 8.653144 10.889229 31 6 0 -0.220642 8.953028 14.357313 32 1 0 4.143889 5.700328 0.373416 33 1 0 5.982956 8.833399 2.414337 34 1 0 0.856070 6.508063 4.713157 35 1 0 -0.443269 10.491860 4.628103 36 1 0 3.765231 8.310259 6.711901 37 1 0 0.508593 4.673555 9.356822 38 1 0 0.301118 5.402508 11.506888 39 1 0 -0.386286 6.377527 13.651171 40 1 0 0.830002 10.270096 12.277868 41 1 0 1.509424 9.282305 10.112234 42 1 0 5.360592 8.120248 4.807244 43 1 0 5.603780 6.364128 4.909159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228255 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854389 4.920706 4.232125 0.000000 5 H 3.745875 5.079007 4.343174 0.978015 0.000000 6 N 7.611264 6.969934 4.047513 4.816609 4.108362 7 N 5.598038 5.956651 4.027136 2.744882 1.927687 8 N 5.648620 6.165984 2.987288 2.949658 2.510105 9 N 2.566249 5.587167 5.273012 4.211309 5.162843 10 N 9.354095 11.583971 12.168012 11.763937 12.726638 11 C 6.850007 6.455869 4.488313 4.014732 3.157073 12 C 6.914224 6.766298 3.022506 4.249007 3.759405 13 C 4.685958 6.135705 2.785991 2.416379 2.488795 14 C 3.358841 4.913322 2.985764 1.375219 1.905510 15 C 3.723341 3.689863 2.415175 2.490164 2.933927 16 C 3.612163 2.338420 3.611517 2.802390 3.143259 17 C 4.722787 1.343208 3.999953 4.126750 4.357312 18 C 5.640177 2.402933 3.561390 5.045334 5.310908 19 C 5.841043 3.592330 2.339906 4.874566 5.120045 20 C 5.123996 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871734 3.226642 2.398698 3.203592 22 C 1.742231 5.013170 4.640345 2.912950 3.868763 23 C 1.714200 6.004258 7.031565 4.523101 5.440833 24 C 2.542478 6.113652 6.599455 4.952430 5.915348 25 C 3.988982 7.097633 7.631558 6.409296 7.373597 26 C 4.704868 8.064040 8.979592 7.375090 8.331322 27 C 6.080110 9.111255 10.010962 8.709543 9.670595 28 C 6.765950 9.304994 9.876736 9.180386 10.144140 29 C 6.299483 8.492366 8.675351 8.434118 9.383775 30 C 4.982981 7.359513 7.469762 7.048866 7.997768 31 C 8.196733 10.547340 11.127408 10.608474 11.571647 32 H 7.363195 6.709483 5.453165 4.593656 3.651264 33 H 7.417468 7.262314 2.767082 4.940249 4.603711 34 H 3.020740 2.591208 4.492819 2.425366 2.778143 35 H 6.284117 2.660957 4.490318 6.026021 6.335171 36 H 3.733028 5.617591 2.998132 3.325857 4.055232 37 H 2.445800 6.605176 8.070674 5.293646 6.157277 38 H 4.432134 8.173886 9.336512 7.230779 8.160569 39 H 6.776687 9.925361 11.032377 9.501236 10.452837 40 H 7.123160 8.895939 8.800158 9.049860 9.978373 41 H 4.920447 6.860625 6.531597 6.602169 7.519050 42 H 5.270043 6.508320 2.254720 3.352167 3.524775 43 H 4.698031 6.962086 3.828314 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149664 0.000000 10 N 15.666262 14.235553 13.682914 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400822 12 C 1.323162 2.200120 1.340183 7.188463 14.596668 13 C 3.609621 2.432537 1.452941 4.917570 12.381827 14 C 4.478372 2.869663 2.437475 3.778644 11.382379 15 C 4.911100 3.727096 3.281300 3.577973 10.926697 16 C 5.526895 4.202074 4.193243 3.978339 11.036383 17 C 6.101088 5.144514 5.121499 4.764424 11.226629 18 C 6.363281 5.813712 5.491116 5.028814 11.068712 19 C 5.631723 5.336347 4.736903 4.990737 11.295102 20 C 4.746026 4.253400 3.528995 4.469229 11.370867 21 C 5.770480 4.327656 3.756836 2.409102 9.955490 22 C 7.078303 5.392305 5.045521 1.301668 8.877460 23 C 9.190097 7.256635 7.183280 2.307289 7.767120 24 C 9.293310 7.566138 7.257018 1.377054 6.865378 25 C 10.618516 8.979281 8.586959 2.459695 5.389598 26 C 11.799354 10.040437 9.745711 3.737185 4.831677 27 C 13.031612 11.342209 10.983317 4.876917 3.509229 28 C 13.201683 11.689223 11.194521 5.074807 2.595170 29 C 12.166362 10.800981 10.209815 4.230100 3.509806 30 C 10.840905 9.427546 8.869356 2.846605 4.832451 31 C 14.559068 13.095057 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147049 33 H 2.151098 3.228110 2.128630 7.336012 14.520277 34 H 5.849479 4.196365 4.458592 4.074647 11.136865 35 H 7.392354 6.893778 6.575118 5.478572 10.800529 36 H 6.017952 4.873708 4.030630 2.576243 9.735531 37 H 10.051834 8.035415 8.076336 3.350232 7.729780 38 H 11.846188 9.955983 9.788990 4.091121 5.632957 39 H 13.942877 12.180173 11.882083 5.839030 3.491938 40 H 12.479345 11.273969 10.588526 4.862947 3.493083 41 H 10.062490 8.801852 8.150183 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171365 43 H 4.155955 2.792347 2.085203 5.149380 12.511803 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645780 4.114389 2.695701 1.577323 0.000000 16 C 5.022962 5.027873 3.891067 2.589664 1.476502 17 C 5.728837 5.713562 4.984847 3.826590 2.448514 18 C 6.293540 5.847176 5.306366 4.376055 2.812374 19 C 5.792020 4.945243 4.520712 3.905519 2.442020 20 C 4.865547 3.897015 3.187911 2.689654 1.467348 21 C 5.470438 4.785944 2.599132 1.467190 1.586449 22 C 6.606415 6.172038 3.887732 2.619482 2.679740 23 C 8.505369 8.404721 6.089228 4.792628 4.887780 24 C 8.791761 8.376042 6.050750 4.834721 4.713087 25 C 10.189204 9.647028 7.336391 6.189852 5.938082 26 C 11.279946 10.865285 8.500152 7.333224 7.179341 27 C 12.569598 12.058050 9.711136 8.584665 8.344892 28 C 12.872850 12.166367 9.906841 8.852485 8.463221 29 C 11.938298 11.099502 8.935614 7.939743 7.447966 30 C 10.575139 9.796222 7.606897 6.570273 6.118855 31 C 14.267922 13.502817 11.268898 10.247564 9.817231 32 H 1.080241 3.137399 4.463142 4.870781 5.412410 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110778 5.455503 4.160091 2.758291 2.217646 35 H 7.345397 6.894326 6.352766 5.386158 3.812806 36 H 5.942350 4.881278 2.756782 2.175371 2.211875 37 H 9.280261 9.329199 7.031031 5.733476 5.866057 38 H 11.216789 10.978746 8.584367 7.387153 7.378718 39 H 13.423846 12.994149 10.615807 9.476098 9.294751 40 H 12.359430 11.379113 9.330662 8.420102 7.826708 41 H 9.896115 8.990436 6.912975 5.949655 5.389214 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658810 2.644539 22 C 3.098163 4.146376 4.664842 4.599386 3.857609 23 C 4.748976 5.607812 6.339720 6.639391 6.124057 24 C 4.809498 5.543572 5.970543 6.148655 5.720022 25 C 6.041069 6.588706 6.823343 7.024948 6.759419 26 C 7.158757 7.707372 8.051297 8.348529 8.088245 27 C 8.344435 8.780555 8.989960 9.289345 9.132097 28 C 8.571613 8.888178 8.870578 9.091392 9.043259 29 C 7.673189 7.947894 7.781513 7.900355 7.884363 30 C 6.366670 6.747174 6.681304 6.777119 6.654796 31 C 9.926522 10.166064 10.062904 10.287594 10.314744 32 H 5.547834 6.175635 6.866452 6.523638 5.705726 33 H 5.512999 6.113598 6.001911 4.919454 3.920822 34 H 1.082050 2.112240 3.396722 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715362 2.709100 37 H 5.579829 6.384021 7.202906 7.607933 7.135648 38 H 7.262741 7.902346 8.425731 8.775929 8.434520 39 H 9.230214 9.676648 9.956879 10.306519 10.140677 40 H 8.130296 8.300196 7.946863 7.990528 8.072217 41 H 5.773846 6.113746 5.892996 5.864519 5.763659 42 H 4.309114 5.251087 5.278642 4.281503 2.974920 43 H 4.676287 5.872758 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727399 6.620207 5.705432 4.229644 32 H 6.295529 7.319422 9.048561 9.453963 10.879265 33 H 5.003079 6.456267 8.792583 8.603289 9.779576 34 H 2.953565 3.063195 4.299892 4.663557 5.987666 35 H 4.923055 5.324885 6.754095 6.299624 6.963296 36 H 1.085130 2.130241 4.480260 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653156 3.404466 40 H 6.953941 6.157763 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758851 4.154233 6.485963 6.219219 7.372969 43 H 3.082866 4.119966 6.095539 6.159753 7.451673 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912896 13.228055 13.598475 12.713151 11.340796 33 H 11.050921 12.175540 12.169834 11.034567 9.786460 34 H 6.960844 8.219532 8.620923 7.867456 6.542251 35 H 8.144899 8.962745 8.750779 7.671023 6.703771 36 H 6.255094 7.325342 7.327829 6.258806 4.971138 37 H 2.922571 4.252546 5.282355 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736012 9.783823 8.717441 7.449352 43 H 8.518317 9.747070 10.032136 9.150817 7.832899 31 32 33 34 35 31 C 0.000000 32 H 15.005951 0.000000 33 H 13.458589 4.166973 0.000000 34 H 10.007343 5.504138 6.080849 0.000000 35 H 9.852670 7.880556 6.996258 4.191200 0.000000 36 H 8.645963 6.865239 4.864260 3.963094 5.178134 37 H 6.621978 9.745318 9.770928 5.004976 7.557744 38 H 4.582942 11.781756 11.257387 6.905433 8.589138 39 H 2.675683 14.045635 13.147813 9.024887 9.916992 40 H 2.676306 13.174999 11.220796 8.448576 7.758176 41 H 4.595894 10.705865 8.914686 6.105189 5.945732 42 H 11.092678 5.195692 2.573310 4.785260 6.272275 43 H 11.397101 4.810912 3.530610 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591434 2.279737 0.000000 39 H 8.314086 4.705929 2.453801 0.000000 40 H 6.590639 6.321162 4.956566 4.303187 0.000000 41 H 4.194736 4.776284 4.296264 4.955353 2.475341 42 H 2.491786 7.491344 8.824376 10.690123 8.997683 43 H 3.227625 6.971418 8.518977 10.597351 9.609548 41 42 43 41 H 0.000000 42 H 6.657687 0.000000 43 H 7.235434 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8720968739 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 = 2863.8379489015 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000001 -0.000005 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 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 816. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2500 2427. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001238 -0.000000310 -0.000000081 2 9 -0.000000130 -0.000001655 0.000000100 3 9 -0.000001197 0.000001129 0.000000068 4 8 0.000001049 0.000000651 -0.000000160 5 1 0.000001238 0.000000750 -0.000000096 6 7 0.000000110 0.000002088 -0.000000287 7 7 0.000000981 0.000001713 -0.000000080 8 7 0.000000155 0.000001702 -0.000000138 9 7 0.000000020 -0.000000107 0.000000110 10 7 -0.000001060 -0.000001917 0.000000179 11 6 0.000000513 0.000001380 0.000000080 12 6 -0.000000199 0.000002028 0.000000428 13 6 0.000000254 0.000001694 -0.000000088 14 6 0.000000290 0.000000900 -0.000000148 15 6 0.000000019 0.000000235 0.000000032 16 6 -0.000000055 -0.000000497 -0.000000009 17 6 -0.000000699 -0.000000917 -0.000000083 18 6 -0.000001134 -0.000000794 0.000000173 19 6 -0.000001590 -0.000000373 0.000000175 20 6 -0.000001142 0.000000703 -0.000000020 21 6 0.000000060 0.000000528 0.000000113 22 6 0.000000501 0.000000063 -0.000000076 23 6 0.000001301 -0.000000669 -0.000000089 24 6 0.000000421 -0.000000663 -0.000000080 25 6 0.000000229 -0.000000867 -0.000000028 26 6 0.000000688 -0.000001239 -0.000000054 27 6 0.000000399 -0.000001281 0.000000058 28 6 -0.000000499 -0.000001424 0.000000174 29 6 -0.000001007 -0.000001152 0.000000239 30 6 -0.000000617 -0.000000831 0.000000054 31 6 -0.000000585 -0.000001861 -0.000000272 32 1 0.000001031 0.000001464 -0.000000178 33 1 -0.000000708 0.000002411 0.000000020 34 1 0.000000595 -0.000000716 -0.000000061 35 1 -0.000001610 -0.000001354 0.000000216 36 1 -0.000000384 0.000000949 0.000000040 37 1 0.000001632 -0.000001048 -0.000000160 38 1 0.000001269 -0.000001311 -0.000000105 39 1 0.000000729 -0.000001797 -0.000000079 40 1 -0.000001523 -0.000001033 0.000000099 41 1 -0.000000966 -0.000000509 0.000000060 42 1 -0.000000308 0.000001886 0.000000024 43 1 0.000000692 0.000002049 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 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 0.000000305 RMS 0.000000071 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 25 35 DE= -1.55D-11 DEPred=-5.55D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 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 --- 0.00160 0.00245 0.00299 0.00909 0.01076 Eigenvalues --- 0.01232 0.01446 0.01534 0.01572 0.01803 Eigenvalues --- 0.01866 0.01888 0.01967 0.02009 0.02097 Eigenvalues --- 0.02108 0.02148 0.02152 0.02159 0.02189 Eigenvalues --- 0.02199 0.02212 0.02228 0.02234 0.02416 Eigenvalues --- 0.02447 0.02487 0.02529 0.02592 0.02680 Eigenvalues --- 0.02786 0.03412 0.04451 0.05069 0.05417 Eigenvalues --- 0.05652 0.05845 0.06593 0.06939 0.07214 Eigenvalues --- 0.07402 0.08216 0.09098 0.09878 0.12259 Eigenvalues --- 0.12982 0.14445 0.15682 0.15855 0.15961 Eigenvalues --- 0.15995 0.16002 0.16006 0.16025 0.16102 Eigenvalues --- 0.16524 0.17612 0.18784 0.19560 0.20935 Eigenvalues --- 0.21991 0.22312 0.22747 0.22908 0.23810 Eigenvalues --- 0.24041 0.24266 0.24409 0.24514 0.24953 Eigenvalues --- 0.24996 0.25414 0.25987 0.26098 0.27162 Eigenvalues --- 0.28666 0.29736 0.30532 0.30828 0.31997 Eigenvalues --- 0.32305 0.33184 0.34346 0.34756 0.34971 Eigenvalues --- 0.35040 0.35145 0.35213 0.35338 0.35411 Eigenvalues --- 0.35421 0.35444 0.35557 0.35675 0.35780 Eigenvalues --- 0.35971 0.35992 0.36553 0.40196 0.41022 Eigenvalues --- 0.41963 0.42547 0.43416 0.45835 0.46484 Eigenvalues --- 0.46636 0.47755 0.48118 0.48643 0.49215 Eigenvalues --- 0.50369 0.51190 0.51365 0.52670 0.53422 Eigenvalues --- 0.54536 0.56648 0.57119 0.58262 0.60794 Eigenvalues --- 0.64537 0.67351 1.28274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.07340461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60274736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11401 A25 2.11318 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1.21469 D23 2.27153 0.00000 0.00000 0.00002 0.00002 2.27155 D24 0.11744 0.00000 0.00000 0.00002 0.00002 0.11747 D25 -1.95546 0.00000 0.00000 0.00002 0.00002 -1.95543 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13014 -0.00000 0.00000 0.00000 0.00000 -3.13014 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 0.00001 0.00001 -3.13478 D30 1.17761 0.00000 0.00000 -0.00001 -0.00001 1.17761 D31 -1.30774 0.00000 0.00000 -0.00001 -0.00001 -1.30775 D32 -2.61352 0.00000 0.00000 -0.00001 -0.00001 -2.61353 D33 -2.99422 0.00000 0.00000 -0.00001 -0.00001 -2.99423 D34 0.80361 0.00000 0.00000 -0.00001 -0.00001 0.80360 D35 -0.50217 0.00000 0.00000 -0.00001 -0.00001 -0.50218 D36 -0.89704 0.00000 0.00000 -0.00001 -0.00001 -0.89705 D37 2.90079 0.00000 0.00000 -0.00001 -0.00001 2.90078 D38 1.59501 0.00000 0.00000 -0.00001 -0.00001 1.59500 D39 -0.03268 0.00000 0.00000 0.00001 0.00001 -0.03267 D40 -2.58363 0.00000 0.00000 0.00001 0.00001 -2.58362 D41 2.44275 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0.00001 0.00001 -0.23611 D60 -2.57334 0.00000 0.00000 0.00001 0.00001 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12893 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49001 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00001 -0.00001 2.79403 D74 -0.24743 -0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05159 0.00000 0.00000 0.00005 0.00005 -0.05154 D76 3.07314 0.00000 0.00000 0.00005 0.00005 3.07320 D77 1.28490 0.00000 0.00000 0.00005 0.00005 1.28495 D78 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000411 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.856763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727003 5.241193 7.313479 2 9 0 -1.081505 8.017280 3.887022 3 9 0 3.942267 9.708311 4.065595 4 8 0 3.113856 5.632777 4.849575 5 1 0 3.282185 5.418410 3.910307 6 7 0 5.206574 7.486672 0.927413 7 7 0 4.349635 6.049027 2.434223 8 7 0 4.957393 7.084154 3.062021 9 7 0 2.067121 7.504706 8.473850 10 7 0 -0.540403 9.411011 15.373908 11 6 0 4.523175 6.339412 1.157348 12 6 0 5.457256 7.928508 2.149173 13 6 0 4.960824 7.154125 4.513272 14 6 0 3.562578 6.916566 5.053929 15 6 0 2.450233 8.030547 4.955548 16 6 0 1.092342 7.559667 4.617223 17 6 0 0.152984 8.435645 4.211394 18 6 0 0.395566 9.854228 4.353902 19 6 0 1.685277 10.264628 4.333309 20 6 0 2.693408 9.394647 4.472633 21 6 0 3.119421 7.537957 6.306978 22 6 0 2.338137 6.871770 7.369187 23 6 0 1.066758 5.465503 8.879442 24 6 0 1.345920 6.720237 9.346063 25 6 0 0.942439 7.281835 10.649976 26 6 0 0.409376 6.470486 11.659566 27 6 0 0.024261 7.012936 12.874893 28 6 0 0.174607 8.386446 13.099280 29 6 0 0.712688 9.206896 12.101778 30 6 0 1.092196 8.653158 10.889173 31 6 0 -0.220731 8.953045 14.357261 32 1 0 4.143812 5.700345 0.373386 33 1 0 5.982987 8.833351 2.414310 34 1 0 0.856063 6.508101 4.713202 35 1 0 -0.443202 10.491924 4.628241 36 1 0 3.765295 8.310218 6.711905 37 1 0 0.508653 4.673530 9.356839 38 1 0 0.301286 5.402477 11.506943 39 1 0 -0.386174 6.377509 13.651204 40 1 0 0.829784 10.270133 12.277763 41 1 0 1.509262 9.282327 10.112153 42 1 0 5.360611 8.120211 4.807216 43 1 0 5.603780 6.364087 4.909116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228286 0.000000 3 F 5.950738 5.303749 0.000000 4 O 2.854386 4.920712 4.232123 0.000000 5 H 3.745875 5.079021 4.343164 0.978015 0.000000 6 N 7.611270 6.969991 4.047511 4.816612 4.108362 7 N 5.598030 5.956671 4.027119 2.744876 1.927681 8 N 5.648612 6.166007 2.987280 2.949657 2.510102 9 N 2.566250 5.587089 5.273022 4.211311 5.162842 10 N 9.354092 11.583774 12.168018 11.763938 12.726633 11 C 6.850008 6.455912 4.488300 4.014730 3.157069 12 C 6.914225 6.766343 3.022510 4.249009 3.759404 13 C 4.685944 6.135712 2.785990 2.416379 2.488795 14 C 3.358836 4.913324 2.985768 1.375218 1.905508 15 C 3.723358 3.689864 2.415175 2.490165 2.933927 16 C 3.612190 2.338420 3.611514 2.802394 3.143267 17 C 4.722816 1.343208 3.999951 4.126755 4.357322 18 C 5.640205 2.402934 3.561390 5.045338 5.310915 19 C 5.841066 3.592329 2.339906 4.874567 5.120046 20 C 5.124014 4.060794 1.350449 3.804014 4.058734 21 C 2.868275 4.871726 3.226656 2.398700 3.203592 22 C 1.742232 5.013144 4.640357 2.912952 3.868764 23 C 1.714200 6.004237 7.031579 4.523099 5.440831 24 C 2.542478 6.113578 6.599465 4.952430 5.915346 25 C 3.988981 7.097519 7.631567 6.409297 7.373595 26 C 4.704868 8.063978 8.979601 7.375090 8.331321 27 C 6.080109 9.111160 10.010971 8.709544 9.670594 28 C 6.765948 9.304826 9.876743 9.180387 10.144137 29 C 6.299480 8.492146 8.675358 8.434120 9.383770 30 C 4.982978 7.359309 7.469769 7.048868 7.997763 31 C 8.196730 10.547156 11.127415 10.608475 11.571643 32 H 7.363197 6.709528 5.453148 4.593653 3.651260 33 H 7.417470 7.262362 2.767099 4.940253 4.603711 34 H 3.020767 2.591209 4.492816 2.425369 2.778152 35 H 6.284144 2.660959 4.490319 6.026023 6.335178 36 H 3.733021 5.617584 2.998156 3.325858 4.055231 37 H 2.445801 6.605162 8.070687 5.293644 6.157276 38 H 4.432135 8.173891 9.336520 7.230776 8.160569 39 H 6.776687 9.925300 11.032385 9.501237 10.452837 40 H 7.123157 8.895668 8.800164 9.049863 9.978367 41 H 4.920443 6.860370 6.531603 6.602171 7.519043 42 H 5.270029 6.508318 2.254720 3.352168 3.524773 43 H 4.698005 6.962094 3.828313 2.595781 2.698468 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173445 6.618609 6.149670 0.000000 10 N 15.666271 14.235550 13.682931 7.618660 0.000000 11 C 1.355031 1.320927 2.090685 7.805211 15.400816 12 C 1.323162 2.200120 1.340183 7.188475 14.596690 13 C 3.609621 2.432537 1.452941 4.917581 12.381860 14 C 4.478379 2.869660 2.437477 3.778646 11.382385 15 C 4.911118 3.727094 3.281304 3.577951 10.926656 16 C 5.526928 4.202081 4.193255 3.978290 11.036286 17 C 6.101136 5.144528 5.121517 4.764357 11.226480 18 C 6.363328 5.813724 5.491132 5.028750 11.068560 19 C 5.631758 5.336349 4.736911 4.990696 11.295005 20 C 4.746046 4.253396 3.528998 4.469211 11.370822 21 C 5.770490 4.327652 3.756837 2.409103 9.955494 22 C 7.078311 5.392301 5.045522 1.301668 8.877460 23 C 9.190102 7.256628 7.183277 2.307289 7.767116 24 C 9.293317 7.566133 7.257021 1.377054 6.865377 25 C 10.618523 8.979276 8.586966 2.459695 5.389597 26 C 11.799359 10.040430 9.745709 3.737181 4.831677 27 C 13.031618 11.342204 10.983320 4.876914 3.509229 28 C 13.201691 11.689219 11.194534 5.074808 2.595170 29 C 12.166373 10.800980 10.209837 4.230106 3.509805 30 C 10.840916 9.427544 8.869376 2.846612 4.832450 31 C 14.559077 13.095053 12.565356 6.476610 1.159954 32 H 2.151134 2.100236 3.131389 8.554875 16.147030 33 H 2.151098 3.228110 2.128629 7.336030 14.520313 34 H 5.849508 4.196372 4.458603 4.074599 11.136771 35 H 7.392405 6.893790 6.575133 5.478495 10.800332 36 H 6.017962 4.873706 4.030631 2.576256 9.735558 37 H 10.051839 8.035407 8.076332 3.350232 7.729771 38 H 11.846188 9.955974 9.788977 4.091111 5.632957 39 H 13.942881 12.180167 11.882081 5.839025 3.491938 40 H 12.479358 11.273969 10.588556 4.862956 3.493082 41 H 10.062502 8.801851 8.150211 2.480964 5.648340 42 H 3.934205 3.308016 2.069228 4.966903 12.171406 43 H 4.155951 2.792354 2.085203 5.149398 12.511858 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612678 1.517839 0.000000 15 C 4.645788 4.114406 2.695698 1.577322 0.000000 16 C 5.022985 5.027902 3.891070 2.589664 1.476503 17 C 5.728871 5.713602 4.984852 3.826592 2.448515 18 C 6.293571 5.847216 5.306367 4.376056 2.812374 19 C 5.792039 4.945274 4.520710 3.905518 2.442019 20 C 4.865554 3.897035 3.187908 2.689655 1.467347 21 C 5.470441 4.785953 2.599129 1.467190 1.586449 22 C 6.606417 6.172046 3.887733 2.619481 2.679736 23 C 8.505368 8.404725 6.089223 4.792625 4.887781 24 C 8.791759 8.376051 6.050757 4.834721 4.713072 25 C 10.189201 9.647041 7.336406 6.189853 5.938057 26 C 11.279943 10.865289 8.500151 7.333220 7.179328 27 C 12.569595 12.058059 9.711143 8.584663 8.344873 28 C 12.872845 12.166386 9.906868 8.852489 8.463186 29 C 11.938293 11.099530 8.935657 7.939752 7.447917 30 C 10.575133 9.796247 7.606937 6.570282 6.118808 31 C 14.267916 13.502838 11.268928 10.247569 9.817192 32 H 1.080241 3.137398 4.463142 4.870781 5.412417 33 H 3.151307 1.079551 2.875805 4.062023 4.425238 34 H 5.110798 5.455527 4.160093 2.758290 2.217646 35 H 7.345431 6.894367 6.352765 5.386156 3.812805 36 H 5.942353 4.881287 2.756779 2.175372 2.211876 37 H 9.280259 9.329203 7.031026 5.733473 5.866061 38 H 11.216787 10.978739 8.584346 7.387143 7.378720 39 H 13.423844 12.994152 10.615805 9.476094 9.294739 40 H 12.359423 11.379149 9.330719 8.420116 7.826649 41 H 9.896108 8.990470 6.913031 5.949670 5.389152 42 H 4.146574 2.666699 1.086073 2.177740 2.915534 43 H 3.904366 3.175873 1.092815 2.119600 3.567085 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639090 3.741266 4.074188 3.658807 2.644542 22 C 3.098147 4.146355 4.664824 4.599376 3.857609 23 C 4.748968 5.607798 6.339710 6.639389 6.124062 24 C 4.809457 5.543514 5.970490 6.148623 5.720010 25 C 6.041007 6.588615 6.823256 7.024894 6.759395 26 C 7.158726 7.707325 8.051251 8.348502 8.088234 27 C 8.344389 8.780483 8.989888 9.289301 9.132078 28 C 8.571528 8.888048 8.870448 9.091311 9.043222 29 C 7.673075 7.947721 7.781337 7.900243 7.884311 30 C 6.366559 6.747011 6.681140 6.777014 6.654747 31 C 9.926430 10.165923 10.062761 10.287503 10.314703 32 H 5.547856 6.175669 6.866483 6.523654 5.705731 33 H 5.513031 6.113642 6.001956 4.919494 3.920851 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477888 4.395121 4.393088 3.715361 2.709108 37 H 5.579825 6.384013 7.202903 7.607935 7.135655 38 H 7.262746 7.902350 8.425733 8.775930 8.434523 39 H 9.230185 9.676602 9.956833 10.306491 10.140666 40 H 8.130156 8.299983 7.946641 7.990384 8.072151 41 H 5.773703 6.113536 5.892780 5.864378 5.763593 42 H 4.309110 5.251084 5.278634 4.281494 2.974912 43 H 4.676290 5.872763 6.294031 5.558815 4.224342 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217091 1.367488 0.000000 25 C 4.864821 3.588830 2.539548 1.475933 0.000000 26 C 6.093771 4.721070 3.028404 2.508344 1.400613 27 C 7.279641 5.973838 4.409646 3.779563 2.421903 28 C 7.451660 6.309443 5.209115 4.270231 2.794427 29 C 6.492876 5.521985 4.950438 3.765425 2.422061 30 C 5.133208 4.137150 3.768396 2.486312 1.400060 31 C 8.829844 7.727399 6.620202 5.705431 4.229642 32 H 6.295531 7.319422 9.048558 9.453957 10.879255 33 H 5.003091 6.456279 8.792591 8.603304 9.779597 34 H 2.953560 3.063177 4.299880 4.663514 5.987605 35 H 4.923044 5.324861 6.754081 6.299558 6.963186 36 H 1.085130 2.130243 4.480260 3.914103 4.953230 37 H 4.931806 3.482820 1.080097 2.211367 2.943404 38 H 6.288227 4.840310 2.737458 2.738093 2.162743 39 H 8.220310 6.865122 5.070747 4.653155 3.404466 40 H 6.953956 6.157769 5.889755 4.632821 3.404748 41 H 4.484953 3.744554 4.035287 2.679157 2.147676 42 H 2.758847 4.154233 6.485960 6.219228 7.372988 43 H 3.082860 4.119965 6.095532 6.159765 7.451699 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719905 2.453866 1.435215 2.454163 3.720396 32 H 11.912892 13.228048 13.598460 12.713131 11.340777 33 H 11.050929 12.175554 12.169864 11.034610 9.786501 34 H 6.960814 8.219486 8.620840 7.867345 6.542144 35 H 8.144838 8.962653 8.750613 7.670798 6.703564 36 H 6.255091 7.325346 7.327852 6.258848 4.971180 37 H 2.922577 4.252547 5.282348 5.303559 4.304185 38 H 1.084260 2.131105 3.384621 3.872556 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736021 9.783856 8.717495 7.449402 43 H 8.518317 9.747083 10.032180 9.150887 7.832963 31 32 33 34 35 31 C 0.000000 32 H 15.005934 0.000000 33 H 13.458623 4.166973 0.000000 34 H 10.007254 5.504158 6.080875 0.000000 35 H 9.852486 7.880592 6.996304 4.191200 0.000000 36 H 8.645988 6.865241 4.864272 3.963089 5.178122 37 H 6.621969 9.745315 9.770934 5.004969 7.557737 38 H 4.582942 11.781758 11.257379 6.905440 8.589137 39 H 2.675682 14.045631 13.147819 9.024859 9.916931 40 H 2.676306 13.174974 11.220853 8.448442 7.757891 41 H 4.595894 10.705841 8.914740 6.105054 5.945463 42 H 11.092716 5.195690 2.573309 4.785257 6.272265 43 H 11.397152 4.810915 3.530597 4.753938 7.326931 36 37 38 39 40 36 H 0.000000 37 H 5.552198 0.000000 38 H 6.591411 2.279761 0.000000 39 H 8.314080 4.705935 2.453802 0.000000 40 H 6.590695 6.321146 4.956567 4.303187 0.000000 41 H 4.194803 4.776268 4.296264 4.955353 2.475341 42 H 2.491781 7.491340 8.824352 10.690120 8.997757 43 H 3.227615 6.971409 8.518946 10.597350 9.609640 41 42 43 41 H 0.000000 42 H 6.657760 0.000000 43 H 7.235523 1.775805 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): 0.3258626 0.0643694 0.0619615 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 2863.8734296635 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 = 2863.8392816627 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000013 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2509 851. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001491 -0.000000096 -0.000000082 2 9 -0.000000231 -0.000001636 0.000000049 3 9 -0.000001186 0.000001269 0.000000132 4 8 0.000000844 0.000000695 0.000000312 5 1 0.000001238 0.000000475 -0.000000584 6 7 -0.000000170 0.000001658 0.000000320 7 7 0.000000996 0.000001558 -0.000000270 8 7 0.000000331 0.000001889 0.000000478 9 7 -0.000000008 -0.000000288 -0.000000156 10 7 -0.000000820 -0.000002178 -0.000000111 11 6 0.000000672 0.000001696 -0.000000573 12 6 -0.000000183 0.000002155 -0.000000037 13 6 0.000000233 0.000001478 0.000000069 14 6 0.000000806 0.000001697 -0.000000072 15 6 -0.000000809 -0.000000243 0.000000131 16 6 0.000000171 -0.000000617 -0.000000007 17 6 -0.000000493 -0.000000771 -0.000000013 18 6 -0.000001314 -0.000001100 0.000000105 19 6 -0.000001385 -0.000000410 0.000000246 20 6 -0.000000973 0.000000848 -0.000000111 21 6 -0.000000183 0.000000442 0.000000182 22 6 0.000000467 0.000000168 -0.000000149 23 6 0.000000935 -0.000000587 -0.000000090 24 6 0.000000661 -0.000000632 0.000000048 25 6 0.000000202 -0.000000971 0.000000033 26 6 0.000000618 -0.000001048 0.000000015 27 6 0.000000427 -0.000001623 -0.000000373 28 6 -0.000000341 -0.000001474 0.000000092 29 6 -0.000000831 -0.000001308 -0.000000028 30 6 -0.000000622 -0.000000750 0.000000053 31 6 -0.000001052 -0.000001275 0.000000474 32 1 0.000001048 0.000001437 -0.000000184 33 1 -0.000000723 0.000002457 -0.000000026 34 1 0.000000559 -0.000000635 -0.000000007 35 1 -0.000001663 -0.000001249 0.000000154 36 1 -0.000000352 0.000000993 -0.000000019 37 1 0.000001611 -0.000001132 -0.000000074 38 1 0.000001207 -0.000001376 -0.000000160 39 1 0.000000639 -0.000001802 0.000000027 40 1 -0.000001434 -0.000000950 0.000000205 41 1 -0.000000865 -0.000000544 0.000000079 42 1 -0.000000266 0.000001865 -0.000000005 43 1 0.000000744 0.000001915 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000119 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 25 36 DE= 4.46D-11 DEPred=-5.86D-11 R=-7.61D-01 Trust test=-7.61D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00123 0.00181 0.00319 0.00938 0.01077 Eigenvalues --- 0.01214 0.01441 0.01564 0.01582 0.01803 Eigenvalues --- 0.01862 0.01889 0.01961 0.02019 0.02096 Eigenvalues --- 0.02105 0.02151 0.02160 0.02174 0.02190 Eigenvalues --- 0.02201 0.02212 0.02231 0.02245 0.02405 Eigenvalues --- 0.02444 0.02496 0.02543 0.02582 0.02690 Eigenvalues --- 0.02806 0.03446 0.04665 0.05195 0.05432 Eigenvalues --- 0.05743 0.05876 0.06675 0.07035 0.07305 Eigenvalues --- 0.07444 0.08237 0.09073 0.09840 0.12290 Eigenvalues --- 0.13028 0.14693 0.15692 0.15854 0.15964 Eigenvalues --- 0.15994 0.16002 0.16006 0.16023 0.16109 Eigenvalues --- 0.16546 0.17668 0.18702 0.19663 0.20946 Eigenvalues --- 0.21986 0.22319 0.22796 0.22911 0.23836 Eigenvalues --- 0.24035 0.24277 0.24476 0.24554 0.24952 Eigenvalues --- 0.24999 0.25358 0.25970 0.26204 0.27293 Eigenvalues --- 0.28774 0.29714 0.30687 0.31005 0.32185 Eigenvalues --- 0.32289 0.33224 0.34348 0.34782 0.34973 Eigenvalues --- 0.35033 0.35147 0.35217 0.35341 0.35412 Eigenvalues --- 0.35420 0.35438 0.35568 0.35671 0.35773 Eigenvalues --- 0.35972 0.35993 0.36425 0.40251 0.40571 Eigenvalues --- 0.42000 0.42549 0.44001 0.45819 0.46337 Eigenvalues --- 0.46646 0.47792 0.48318 0.48565 0.49232 Eigenvalues --- 0.50452 0.51156 0.51287 0.52605 0.53566 Eigenvalues --- 0.54644 0.56691 0.57378 0.58145 0.60836 Eigenvalues --- 0.64544 0.67144 1.28261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.67115199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52136 0.47864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98070 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 -0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 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3.06523 D55 -2.55056 -0.00000 -0.00000 0.00001 0.00000 -2.55056 D56 0.49383 -0.00000 -0.00000 0.00000 0.00000 0.49383 D57 1.17529 -0.00000 -0.00001 0.00001 0.00000 1.17529 D58 -2.06350 -0.00000 -0.00001 0.00001 0.00000 -2.06350 D59 -0.23611 -0.00000 -0.00000 0.00000 -0.00000 -0.23611 D60 -2.57334 -0.00000 -0.00000 0.00000 -0.00000 -2.57334 D61 2.28090 -0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 -0.00000 -0.00000 -0.00000 -0.00000 -0.05633 D63 3.12893 0.00000 -0.00000 0.00000 0.00000 3.12893 D64 -0.20708 -0.00000 -0.00000 0.00000 -0.00000 -0.20708 D65 -0.02919 -0.00000 -0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 -0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 -0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 -0.00000 0.00000 0.00000 0.46075 D69 0.48318 0.00000 -0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 -0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 0.00000 0.00000 -0.00000 -0.00000 -0.25014 D72 2.71190 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.02182 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000209 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.005561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726967 5.241209 7.313467 2 9 0 -1.081507 8.017238 3.886972 3 9 0 3.942246 9.708320 4.065593 4 8 0 3.113864 5.632781 4.849584 5 1 0 3.282204 5.418406 3.910319 6 7 0 5.206586 7.486680 0.927427 7 7 0 4.349667 6.049024 2.434236 8 7 0 4.957403 7.084163 3.062035 9 7 0 2.067112 7.504711 8.473851 10 7 0 -0.540347 9.411000 15.373938 11 6 0 4.523207 6.339409 1.157362 12 6 0 5.457255 7.928524 2.149186 13 6 0 4.960823 7.154140 4.513286 14 6 0 3.562575 6.916575 5.053933 15 6 0 2.450220 8.030543 4.955535 16 6 0 1.092336 7.559649 4.617196 17 6 0 0.152974 8.435616 4.211356 18 6 0 0.395540 9.854202 4.353864 19 6 0 1.685248 10.264614 4.333284 20 6 0 2.693387 9.394644 4.472619 21 6 0 3.119400 7.537968 6.306974 22 6 0 2.338117 6.871780 7.369183 23 6 0 1.066727 5.465516 8.879433 24 6 0 1.345906 6.720244 9.346061 25 6 0 0.942439 7.281838 10.649980 26 6 0 0.409335 6.470495 11.659555 27 6 0 0.024234 7.012942 12.874887 28 6 0 0.174634 8.386443 13.099297 29 6 0 0.712756 9.206886 12.101812 30 6 0 1.092249 8.653151 10.889199 31 6 0 -0.220688 8.953039 14.357284 32 1 0 4.143858 5.700333 0.373399 33 1 0 5.982969 8.833377 2.414323 34 1 0 0.856067 6.508080 4.713174 35 1 0 -0.443236 10.491890 4.628196 36 1 0 3.765263 8.310239 6.711901 37 1 0 0.508618 4.673545 9.356827 38 1 0 0.301201 5.402493 11.506913 39 1 0 -0.386233 6.377520 13.651185 40 1 0 0.829895 10.270115 12.277813 41 1 0 1.509346 9.282316 10.112193 42 1 0 5.360602 8.120229 4.807229 43 1 0 5.603780 6.364108 4.909137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228263 0.000000 3 F 5.950733 5.303749 0.000000 4 O 2.854388 4.920711 4.232125 0.000000 5 H 3.745875 5.079021 4.343170 0.978015 0.000000 6 N 7.611267 6.969973 4.047509 4.816611 4.108363 7 N 5.598036 5.956673 4.027128 2.744880 1.927686 8 N 5.648617 6.166003 2.987285 2.949657 2.510104 9 N 2.566249 5.587123 5.273022 4.211310 5.162843 10 N 9.354093 11.583860 12.168020 11.763938 12.726636 11 C 6.850009 6.455904 4.488306 4.014732 3.157072 12 C 6.914225 6.766327 3.022506 4.249008 3.759405 13 C 4.685952 6.135712 2.785994 2.416379 2.488795 14 C 3.358839 4.913324 2.985768 1.375219 1.905510 15 C 3.723348 3.689864 2.415176 2.490163 2.933928 16 C 3.612173 2.338420 3.611515 2.802392 3.143265 17 C 4.722794 1.343208 3.999951 4.126754 4.357323 18 C 5.640181 2.402934 3.561391 5.045336 5.310917 19 C 5.841047 3.592328 2.339907 4.874566 5.120049 20 C 5.124003 4.060794 1.350449 3.804014 4.058738 21 C 2.868275 4.871728 3.226653 2.398699 3.203593 22 C 1.742231 5.013153 4.640355 2.912951 3.868764 23 C 1.714200 6.004237 7.031575 4.523100 5.440833 24 C 2.542478 6.113607 6.599464 4.952430 5.915347 25 C 3.988982 7.097567 7.631567 6.409296 7.373596 26 C 4.704868 8.063999 8.979601 7.375090 8.331322 27 C 6.080110 9.111196 10.010971 8.709544 9.670595 28 C 6.765949 9.304899 9.876744 9.180387 10.144139 29 C 6.299481 8.492246 8.675359 8.434119 9.383773 30 C 4.982979 7.359402 7.469770 7.048867 7.997766 31 C 8.196732 10.547235 11.127416 10.608474 11.571646 32 H 7.363198 6.709522 5.453156 4.593656 3.651264 33 H 7.417469 7.262341 2.767087 4.940251 4.603712 34 H 3.020753 2.591209 4.492816 2.425367 2.778148 35 H 6.284116 2.660960 4.490319 6.026021 6.335180 36 H 3.733025 5.617585 2.998150 3.325858 4.055233 37 H 2.445800 6.605157 8.070683 5.293646 6.157277 38 H 4.432135 8.173878 9.336520 7.230778 8.160569 39 H 6.776687 9.925318 11.032385 9.501237 10.452837 40 H 7.123158 8.895793 8.800165 9.049861 9.978371 41 H 4.920444 6.860490 6.531604 6.602170 7.519047 42 H 5.270037 6.508322 2.254727 3.352168 3.524775 43 H 4.698019 6.962093 3.828319 2.595779 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618612 6.149667 0.000000 10 N 15.666267 14.235553 13.682923 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400821 12 C 1.323162 2.200120 1.340183 7.188468 14.596678 13 C 3.609621 2.432537 1.452941 4.917575 12.381844 14 C 4.478375 2.869663 2.437476 3.778645 11.382382 15 C 4.911109 3.727098 3.281302 3.577963 10.926677 16 C 5.526914 4.202083 4.193251 3.978316 11.036333 17 C 6.101120 5.144532 5.121514 4.764386 11.226544 18 C 6.363317 5.813730 5.491132 5.028772 11.068619 19 C 5.631750 5.336357 4.736913 4.990709 11.295042 20 C 4.746039 4.253403 3.529000 4.469220 11.370843 21 C 5.770486 4.327656 3.756837 2.409102 9.955492 22 C 7.078307 5.392305 5.045522 1.301668 8.877460 23 C 9.190100 7.256634 7.183279 2.307289 7.767118 24 C 9.293314 7.566138 7.257020 1.377054 6.865378 25 C 10.618519 8.979280 8.586963 2.459695 5.389597 26 C 11.799357 10.040436 9.745710 3.737183 4.831677 27 C 13.031615 11.342208 10.983319 4.876915 3.509229 28 C 13.201687 11.689223 11.194527 5.074807 2.595170 29 C 12.166367 10.800982 10.209826 4.230103 3.509806 30 C 10.840910 9.427547 8.869366 2.846608 4.832451 31 C 14.559072 13.095057 12.565349 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147042 33 H 2.151098 3.228110 2.128630 7.336019 14.520294 34 H 5.849492 4.196370 4.458597 4.074628 11.136822 35 H 7.392394 6.893797 6.575133 5.478517 10.800403 36 H 6.017957 4.873709 4.030631 2.576249 9.735545 37 H 10.051837 8.035413 8.076335 3.350232 7.729775 38 H 11.846188 9.955980 9.788984 4.091116 5.632957 39 H 13.942879 12.180172 11.882083 5.839028 3.491937 40 H 12.479352 11.273971 10.588541 4.862951 3.493083 41 H 10.062496 8.801853 8.150197 2.480956 5.648341 42 H 3.934205 3.308017 2.069228 4.966897 12.171386 43 H 4.155953 2.792349 2.085203 5.149387 12.511831 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612673 1.517839 0.000000 15 C 4.645786 4.114397 2.695699 1.577321 0.000000 16 C 5.022978 5.027888 3.891070 2.589664 1.476503 17 C 5.728866 5.713588 4.984853 3.826592 2.448515 18 C 6.293570 5.847204 5.306369 4.376055 2.812374 19 C 5.792040 4.945264 4.520712 3.905516 2.442018 20 C 4.865556 3.897026 3.187911 2.689655 1.467348 21 C 5.470441 4.785948 2.599131 1.467190 1.586449 22 C 6.606418 6.172041 3.887732 2.619482 2.679738 23 C 8.505371 8.404723 6.089226 4.792628 4.887780 24 C 8.791762 8.376046 6.050753 4.834722 4.713079 25 C 10.189204 9.647034 7.336398 6.189853 5.938070 26 C 11.279946 10.865287 8.500152 7.333223 7.179335 27 C 12.569598 12.058054 9.711139 8.584665 8.344882 28 C 12.872849 12.166376 9.906854 8.852488 8.463204 29 C 11.938297 11.099515 8.935635 7.939748 7.447942 30 C 10.575138 9.796233 7.606916 6.570278 6.118832 31 C 14.267921 13.502827 11.268913 10.247567 9.817212 32 H 1.080241 3.137399 4.463143 4.870783 5.412417 33 H 3.151307 1.079551 2.875807 4.062017 4.425225 34 H 5.110789 5.455513 4.160092 2.758291 2.217646 35 H 7.345431 6.894356 6.352766 5.386154 3.812804 36 H 5.942353 4.881282 2.756781 2.175372 2.211876 37 H 9.280262 9.329201 7.031030 5.733475 5.866057 38 H 11.216789 10.978742 8.584356 7.387149 7.378719 39 H 13.423847 12.994150 10.615807 9.476097 9.294745 40 H 12.359428 11.379130 9.330689 8.420109 7.826679 41 H 9.896113 8.990451 6.913002 5.949662 5.389184 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904366 3.175878 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783700 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639093 3.741267 4.074186 3.658803 2.644540 22 C 3.098155 4.146361 4.664825 4.599374 3.857609 23 C 4.748970 5.607797 6.339702 6.639381 6.124057 24 C 4.809477 5.543536 5.970504 6.148630 5.720014 25 C 6.041038 6.588653 6.823286 7.024911 6.759406 26 C 7.158740 7.707340 8.051259 8.348505 8.088238 27 C 8.344411 8.780509 8.989908 9.289312 9.132086 28 C 8.571570 8.888104 8.870496 9.091340 9.043239 29 C 7.673131 7.947799 7.781409 7.900288 7.884335 30 C 6.366614 6.747085 6.681207 6.777056 6.654770 31 C 9.926474 10.165983 10.062815 10.287536 10.314721 32 H 5.547851 6.175666 6.866485 6.523658 5.705734 33 H 5.513014 6.113623 6.001938 4.919477 3.920836 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477890 4.395120 4.393084 3.715355 2.709103 37 H 5.579823 6.384007 7.202890 7.607923 7.135649 38 H 7.262742 7.902339 8.425718 8.775919 8.434520 39 H 9.230198 9.676615 9.956840 10.306493 10.140669 40 H 8.130226 8.300081 7.946736 7.990445 8.072182 41 H 5.773775 6.113634 5.892874 5.864438 5.763625 42 H 4.309114 5.251089 5.278640 4.281500 2.974918 43 H 4.676289 5.872763 6.294033 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093773 4.721072 3.028403 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209116 4.270231 2.794428 29 C 6.492870 5.521983 4.950441 3.765425 2.422061 30 C 5.133202 4.137148 3.768399 2.486312 1.400060 31 C 8.829842 7.727399 6.620204 5.705431 4.229643 32 H 6.295532 7.319424 9.048562 9.453963 10.879263 33 H 5.003084 6.456272 8.792586 8.603295 9.779585 34 H 2.953565 3.063190 4.299887 4.663540 5.987640 35 H 4.923041 5.324860 6.754068 6.299571 6.963219 36 H 1.085130 2.130242 4.480261 3.914099 4.953222 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288233 4.840315 2.737454 2.738094 2.162743 39 H 8.220312 6.865124 5.070745 4.653155 3.404466 40 H 6.953947 6.157765 5.889758 4.632820 3.404748 41 H 4.484943 3.744550 4.035290 2.679157 2.147676 42 H 2.758849 4.154233 6.485963 6.219224 7.372979 43 H 3.082863 4.119965 6.095537 6.159758 7.451685 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228055 13.598470 12.713144 11.340789 33 H 11.050924 12.175545 12.169847 11.034586 9.786478 34 H 6.960832 8.219513 8.620885 7.867405 6.542202 35 H 8.144845 8.962673 8.750670 7.670885 6.703643 36 H 6.255093 7.325344 7.327840 6.258826 4.971158 37 H 2.922574 4.252547 5.282351 5.303564 4.304191 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613422 9.736016 9.783840 8.717467 7.449377 43 H 8.518317 9.747076 10.032157 9.150851 7.832929 31 32 33 34 35 31 C 0.000000 32 H 15.005946 0.000000 33 H 13.458604 4.166973 0.000000 34 H 10.007302 5.504150 6.080859 0.000000 35 H 9.852550 7.880594 6.996286 4.191200 0.000000 36 H 8.645975 6.865242 4.864265 3.963094 5.178117 37 H 6.621973 9.745319 9.770931 5.004973 7.557719 38 H 4.582942 11.781759 11.257383 6.905439 8.589115 39 H 2.675683 14.045636 13.147815 9.024876 9.916936 40 H 2.676306 13.174989 11.220822 8.448513 7.758008 41 H 4.595894 10.705856 8.914710 6.105126 5.945575 42 H 11.092698 5.195692 2.573309 4.785260 6.272270 43 H 11.397126 4.810913 3.530606 4.753936 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591423 2.279750 0.000000 39 H 8.314083 4.705932 2.453801 0.000000 40 H 6.590666 6.321154 4.956566 4.303187 0.000000 41 H 4.194768 4.776275 4.296264 4.955353 2.475341 42 H 2.491784 7.491344 8.824364 10.690122 8.997719 43 H 3.227620 6.971415 8.518961 10.597350 9.609593 41 42 43 41 H 0.000000 42 H 6.657722 0.000000 43 H 7.235477 1.775805 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): 0.3258616 0.0643692 0.0619615 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 2863.8728124154 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 = 2863.8386644268 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000006 -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 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3396 2645. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001346 -0.000000243 -0.000000121 2 9 -0.000000283 -0.000001671 0.000000002 3 9 -0.000001215 0.000001146 0.000000131 4 8 0.000001106 0.000000617 -0.000000097 5 1 0.000001201 0.000000798 -0.000000107 6 7 0.000000026 0.000001976 0.000000097 7 7 0.000000795 0.000001376 -0.000000105 8 7 0.000000305 0.000001795 -0.000000008 9 7 0.000000049 -0.000000146 -0.000000075 10 7 -0.000000977 -0.000001967 0.000000072 11 6 0.000000729 0.000001676 -0.000000135 12 6 -0.000000218 0.000002156 -0.000000127 13 6 0.000000239 0.000001686 -0.000000005 14 6 0.000000381 0.000000903 0.000000005 15 6 -0.000000367 0.000000293 -0.000000032 16 6 0.000000028 -0.000000465 0.000000012 17 6 -0.000000404 -0.000001038 0.000000114 18 6 -0.000001316 -0.000000924 0.000000123 19 6 -0.000001467 -0.000000006 0.000000106 20 6 -0.000000998 0.000000289 0.000000124 21 6 0.000000033 0.000000562 -0.000000015 22 6 0.000000387 0.000000086 -0.000000032 23 6 0.000001183 -0.000000748 -0.000000111 24 6 0.000000511 -0.000000554 -0.000000029 25 6 0.000000172 -0.000000879 -0.000000003 26 6 0.000000616 -0.000001230 -0.000000059 27 6 0.000000327 -0.000001605 -0.000000049 28 6 -0.000000404 -0.000001451 -0.000000004 29 6 -0.000000843 -0.000001044 0.000000013 30 6 -0.000000558 -0.000000796 0.000000068 31 6 -0.000000787 -0.000001664 0.000000236 32 1 0.000001040 0.000001449 -0.000000077 33 1 -0.000000713 0.000002362 0.000000062 34 1 0.000000607 -0.000000570 -0.000000044 35 1 -0.000001659 -0.000001332 0.000000131 36 1 -0.000000422 0.000000893 0.000000018 37 1 0.000001653 -0.000001065 -0.000000135 38 1 0.000001245 -0.000001273 -0.000000100 39 1 0.000000705 -0.000001779 -0.000000041 40 1 -0.000001486 -0.000001019 0.000000152 41 1 -0.000000944 -0.000000539 0.000000101 42 1 -0.000000305 0.000001914 0.000000015 43 1 0.000000682 0.000002030 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 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 0.000000137 RMS 0.000000028 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 25 37 DE= -4.18D-11 DEPred=-5.01D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00158 0.00163 0.00283 0.00935 0.01070 Eigenvalues --- 0.01184 0.01449 0.01554 0.01576 0.01803 Eigenvalues --- 0.01861 0.01887 0.01963 0.02013 0.02096 Eigenvalues --- 0.02105 0.02151 0.02160 0.02162 0.02190 Eigenvalues --- 0.02201 0.02212 0.02230 0.02242 0.02399 Eigenvalues --- 0.02444 0.02486 0.02545 0.02583 0.02706 Eigenvalues --- 0.02794 0.03465 0.04629 0.05173 0.05440 Eigenvalues --- 0.05730 0.05870 0.06654 0.07064 0.07296 Eigenvalues --- 0.07413 0.08231 0.09093 0.09860 0.12257 Eigenvalues --- 0.13024 0.14607 0.15712 0.15858 0.15963 Eigenvalues --- 0.15995 0.16002 0.16006 0.16028 0.16107 Eigenvalues --- 0.16542 0.17678 0.18771 0.19631 0.20954 Eigenvalues --- 0.21987 0.22293 0.22780 0.22921 0.23832 Eigenvalues --- 0.24040 0.24278 0.24424 0.24556 0.24952 Eigenvalues --- 0.24998 0.25372 0.25977 0.26250 0.27256 Eigenvalues --- 0.28655 0.29771 0.30641 0.30829 0.32052 Eigenvalues --- 0.32269 0.33205 0.34363 0.34778 0.34971 Eigenvalues --- 0.35032 0.35148 0.35213 0.35337 0.35412 Eigenvalues --- 0.35423 0.35453 0.35565 0.35684 0.35772 Eigenvalues --- 0.35972 0.36002 0.36485 0.40184 0.41138 Eigenvalues --- 0.42044 0.42549 0.43871 0.45818 0.46451 Eigenvalues --- 0.46641 0.47788 0.48293 0.48617 0.49220 Eigenvalues --- 0.50548 0.51112 0.51286 0.52611 0.53618 Eigenvalues --- 0.54589 0.56668 0.57287 0.58240 0.60695 Eigenvalues --- 0.64586 0.67133 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.44983274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57753572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 -0.00000 0.00000 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000187 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.070418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726941 5.241221 7.313461 2 9 0 -1.081502 8.017198 3.886905 3 9 0 3.942236 9.708327 4.065608 4 8 0 3.113871 5.632784 4.849595 5 1 0 3.282217 5.418407 3.910331 6 7 0 5.206592 7.486689 0.927442 7 7 0 4.349683 6.049028 2.434251 8 7 0 4.957409 7.084174 3.062049 9 7 0 2.067098 7.504718 8.473853 10 7 0 -0.540292 9.410986 15.373970 11 6 0 4.523223 6.339412 1.157376 12 6 0 5.457254 7.928538 2.149201 13 6 0 4.960821 7.154154 4.513300 14 6 0 3.562571 6.916582 5.053940 15 6 0 2.450206 8.030542 4.955526 16 6 0 1.092332 7.559634 4.617173 17 6 0 0.152970 8.435590 4.211306 18 6 0 0.395522 9.854178 4.353800 19 6 0 1.685227 10.264604 4.333242 20 6 0 2.693369 9.394642 4.472605 21 6 0 3.119381 7.537980 6.306973 22 6 0 2.338098 6.871790 7.369181 23 6 0 1.066706 5.465526 8.879430 24 6 0 1.345893 6.720250 9.346063 25 6 0 0.942437 7.281840 10.649987 26 6 0 0.409298 6.470502 11.659547 27 6 0 0.024211 7.012945 12.874885 28 6 0 0.174661 8.386437 13.099317 29 6 0 0.712817 9.206875 12.101846 30 6 0 1.092295 8.653145 10.889227 31 6 0 -0.220646 8.953028 14.357311 32 1 0 4.143883 5.700330 0.373415 33 1 0 5.982958 8.833397 2.414336 34 1 0 0.856069 6.508064 4.713160 35 1 0 -0.443266 10.491863 4.628105 36 1 0 3.765234 8.310258 6.711901 37 1 0 0.508598 4.673553 9.356823 38 1 0 0.301123 5.402507 11.506889 39 1 0 -0.386283 6.377526 13.651172 40 1 0 0.829994 10.270098 12.277864 41 1 0 1.509418 9.282306 10.112232 42 1 0 5.360593 8.120246 4.807243 43 1 0 5.603780 6.364126 4.909157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228258 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854388 4.920706 4.232124 0.000000 5 H 3.745874 5.079006 4.343173 0.978015 0.000000 6 N 7.611264 6.969935 4.047513 4.816610 4.108363 7 N 5.598037 5.956649 4.027134 2.744881 1.927687 8 N 5.648619 6.165984 2.987288 2.949658 2.510105 9 N 2.566249 5.587164 5.273012 4.211308 5.162842 10 N 9.354095 11.583964 12.168012 11.763936 12.726637 11 C 6.850007 6.455868 4.488312 4.014732 3.157073 12 C 6.914224 6.766299 3.022506 4.249007 3.759405 13 C 4.685957 6.135705 2.785990 2.416379 2.488795 14 C 3.358840 4.913322 2.985764 1.375219 1.905510 15 C 3.723342 3.689863 2.415175 2.490164 2.933927 16 C 3.612165 2.338420 3.611517 2.802390 3.143258 17 C 4.722790 1.343208 3.999953 4.126750 4.357312 18 C 5.640180 2.402933 3.561390 5.045334 5.310907 19 C 5.841046 3.592330 2.339906 4.874566 5.120045 20 C 5.123997 4.060794 1.350449 3.804013 4.058736 21 C 2.868275 4.871734 3.226642 2.398698 3.203592 22 C 1.742231 5.013169 4.640345 2.912950 3.868763 23 C 1.714200 6.004259 7.031565 4.523100 5.440832 24 C 2.542478 6.113650 6.599455 4.952429 5.915347 25 C 3.988982 7.097630 7.631558 6.409295 7.373596 26 C 4.704867 8.064038 8.979592 7.375089 8.331321 27 C 6.080110 9.111252 10.010963 8.709543 9.670594 28 C 6.765950 9.304988 9.876736 9.180386 10.144140 29 C 6.299483 8.492359 8.675352 8.434117 9.383775 30 C 4.982981 7.359506 7.469763 7.048866 7.997767 31 C 8.196733 10.547334 11.127409 10.608473 11.571646 32 H 7.363194 6.709481 5.453163 4.593656 3.651264 33 H 7.417468 7.262316 2.767083 4.940250 4.603712 34 H 3.020741 2.591208 4.492819 2.425366 2.778143 35 H 6.284121 2.660956 4.490318 6.026021 6.335170 36 H 3.733028 5.617591 2.998132 3.325857 4.055232 37 H 2.445800 6.605178 8.070674 5.293646 6.157276 38 H 4.432134 8.173886 9.336512 7.230778 8.160568 39 H 6.776687 9.925359 11.032377 9.501236 10.452836 40 H 7.123160 8.895930 8.800159 9.049860 9.978372 41 H 4.920447 6.860617 6.531597 6.602169 7.519050 42 H 5.270042 6.508320 2.254720 3.352167 3.524775 43 H 4.698028 6.962086 3.828314 2.595776 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618611 6.149664 0.000000 10 N 15.666263 14.235552 13.682915 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400821 12 C 1.323162 2.200120 1.340183 7.188463 14.596669 13 C 3.609621 2.432537 1.452941 4.917571 12.381829 14 C 4.478372 2.869663 2.437476 3.778644 11.382380 15 C 4.911100 3.727095 3.281300 3.577972 10.926696 16 C 5.526895 4.202072 4.193243 3.978337 11.036379 17 C 6.101088 5.144512 5.121498 4.764422 11.226624 18 C 6.363280 5.813710 5.491116 5.028813 11.068709 19 C 5.631723 5.336345 4.736902 4.990737 11.295100 20 C 4.746026 4.253398 3.528995 4.469229 11.370866 21 C 5.770480 4.327655 3.756836 2.409102 9.955491 22 C 7.078303 5.392304 5.045521 1.301668 8.877460 23 C 9.190097 7.256634 7.183279 2.307289 7.767120 24 C 9.293310 7.566137 7.257018 1.377054 6.865378 25 C 10.618516 8.979280 8.586959 2.459695 5.389598 26 C 11.799354 10.040436 9.745710 3.737185 4.831677 27 C 13.031612 11.342208 10.983317 4.876917 3.509229 28 C 13.201683 11.689222 11.194521 5.074807 2.595170 29 C 12.166362 10.800981 10.209816 4.230101 3.509806 30 C 10.840906 9.427546 8.869357 2.846605 4.832451 31 C 14.559068 13.095056 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554878 16.147047 33 H 2.151098 3.228110 2.128630 7.336013 14.520279 34 H 5.849480 4.196365 4.458593 4.074644 11.136860 35 H 7.392353 6.893776 6.575117 5.478571 10.800525 36 H 6.017952 4.873708 4.030630 2.576244 9.735533 37 H 10.051834 8.035413 8.076335 3.350232 7.729780 38 H 11.846187 9.955982 9.788990 4.091121 5.632957 39 H 13.942877 12.180172 11.882083 5.839030 3.491938 40 H 12.479346 11.273968 10.588527 4.862947 3.493083 41 H 10.062490 8.801851 8.150184 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966891 12.171367 43 H 4.155955 2.792347 2.085203 5.149381 12.511806 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054526 3.612671 1.517839 0.000000 15 C 4.645779 4.114390 2.695701 1.577323 0.000000 16 C 5.022962 5.027874 3.891068 2.589664 1.476502 17 C 5.728836 5.713563 4.984848 3.826590 2.448514 18 C 6.293538 5.847177 5.306366 4.376055 2.812374 19 C 5.792018 4.945243 4.520712 3.905519 2.442020 20 C 4.865546 3.897015 3.187911 2.689654 1.467348 21 C 5.470437 4.785944 2.599132 1.467190 1.586449 22 C 6.606415 6.172038 3.887732 2.619482 2.679740 23 C 8.505369 8.404721 6.089227 4.792628 4.887781 24 C 8.791761 8.376042 6.050750 4.834721 4.713087 25 C 10.189203 9.647029 7.336392 6.189852 5.938081 26 C 11.279945 10.865285 8.500152 7.333223 7.179340 27 C 12.569597 12.058050 9.711136 8.584665 8.344891 28 C 12.872849 12.166368 9.906843 8.852486 8.463220 29 C 11.938298 11.099504 8.935616 7.939743 7.447964 30 C 10.575138 9.796223 7.606899 6.570273 6.118853 31 C 14.267921 13.502818 11.268900 10.247564 9.817230 32 H 1.080241 3.137399 4.463142 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110779 5.455505 4.160091 2.758291 2.217645 35 H 7.345395 6.894327 6.352766 5.386158 3.812806 36 H 5.942350 4.881278 2.756783 2.175371 2.211875 37 H 9.280260 9.329199 7.031031 5.733475 5.866058 38 H 11.216788 10.978746 8.584366 7.387153 7.378719 39 H 13.423845 12.994149 10.615808 9.476098 9.294750 40 H 12.359429 11.379115 9.330664 8.420103 7.826706 41 H 9.896115 8.990438 6.912977 5.949656 5.389213 42 H 4.146575 2.666700 1.086073 2.177740 2.915543 43 H 3.904366 3.175880 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658810 2.644539 22 C 3.098163 4.146376 4.664843 4.599387 3.857610 23 C 4.748977 5.607814 6.339722 6.639393 6.124058 24 C 4.809497 5.543571 5.970543 6.148655 5.720022 25 C 6.041067 6.588703 6.823342 7.024947 6.759419 26 C 7.158756 7.707371 8.051297 8.348530 8.088245 27 C 8.344434 8.780553 8.989959 9.289345 9.132097 28 C 8.571610 8.888174 8.870575 9.091391 9.043258 29 C 7.673185 7.947889 7.781509 7.900353 7.884362 30 C 6.366666 6.747170 6.681300 6.777117 6.654795 31 C 9.926518 10.166059 10.062900 10.287592 10.314743 32 H 5.547833 6.175632 6.866449 6.523635 5.705724 33 H 5.513001 6.113601 6.001913 4.919456 3.920824 34 H 1.082050 2.112240 3.396722 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395126 4.393095 3.715362 2.709101 37 H 5.579829 6.384022 7.202909 7.607935 7.135649 38 H 7.262741 7.902347 8.425733 8.775930 8.434520 39 H 9.230213 9.676647 9.956879 10.306520 10.140677 40 H 8.130291 8.300190 7.946857 7.990524 8.072215 41 H 5.773841 6.113740 5.892991 5.864516 5.763658 42 H 4.309114 5.251088 5.278642 4.281503 2.974920 43 H 4.676286 5.872758 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400614 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133198 4.137146 3.768402 2.486312 1.400061 31 C 8.829841 7.727399 6.620206 5.705432 4.229644 32 H 6.295528 7.319421 9.048560 9.453962 10.879263 33 H 5.003080 6.456268 8.792583 8.603290 9.779577 34 H 2.953565 3.063194 4.299891 4.663555 5.987663 35 H 4.923056 5.324887 6.754098 6.299625 6.963296 36 H 1.085130 2.130241 4.480260 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889762 4.632821 3.404748 41 H 4.484936 3.744546 4.035295 2.679158 2.147676 42 H 2.758851 4.154233 6.485963 6.219220 7.372970 43 H 3.082866 4.119966 6.095538 6.159753 7.451674 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912895 13.228054 13.598473 12.713149 11.340794 33 H 11.050922 12.175541 12.169836 11.034569 9.786463 34 H 6.960842 8.219529 8.620919 7.867451 6.542246 35 H 8.144900 8.962745 8.750777 7.671019 6.703767 36 H 6.255095 7.325343 7.327830 6.258808 4.971139 37 H 2.922571 4.252546 5.282355 5.303570 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613423 9.736012 9.783825 8.717443 7.449354 43 H 8.518317 9.747070 10.032138 9.150821 7.832901 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458591 4.166973 0.000000 34 H 10.007339 5.504138 6.080851 0.000000 35 H 9.852666 7.880552 6.996260 4.191200 0.000000 36 H 8.645964 6.865239 4.864261 3.963093 5.178135 37 H 6.621977 9.745317 9.770929 5.004975 7.557748 38 H 4.582941 11.781755 11.257388 6.905432 8.589141 39 H 2.675683 14.045634 13.147814 9.024885 9.916993 40 H 2.676306 13.174997 11.220799 8.448570 7.758169 41 H 4.595894 10.705864 8.914689 6.105183 5.945726 42 H 11.092681 5.195692 2.573310 4.785261 6.272276 43 H 11.397104 4.810913 3.530610 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591433 2.279737 0.000000 39 H 8.314086 4.705929 2.453801 0.000000 40 H 6.590641 6.321161 4.956566 4.303187 0.000000 41 H 4.194739 4.776284 4.296264 4.955353 2.475341 42 H 2.491786 7.491344 8.824375 10.690123 8.997687 43 H 3.227626 6.971417 8.518976 10.597351 9.609552 41 42 43 41 H 0.000000 42 H 6.657690 0.000000 43 H 7.235438 1.775805 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): 0.3258606 0.0643690 0.0619615 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 2863.8721607129 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 = 2863.8380127392 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1767 1274. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001250 -0.000000257 -0.000000133 2 9 -0.000000291 -0.000001701 0.000000029 3 9 -0.000001233 0.000001166 0.000000104 4 8 0.000001094 0.000000617 -0.000000152 5 1 0.000001235 0.000000750 -0.000000092 6 7 0.000000049 0.000001998 -0.000000079 7 7 0.000000895 0.000001489 -0.000000159 8 7 0.000000207 0.000001865 -0.000000008 9 7 0.000000067 -0.000000184 -0.000000027 10 7 -0.000000982 -0.000001983 0.000000054 11 6 0.000000604 0.000001518 -0.000000053 12 6 -0.000000162 0.000002068 0.000000155 13 6 0.000000226 0.000001679 0.000000052 14 6 0.000000197 0.000000963 -0.000000156 15 6 -0.000000136 0.000000219 0.000000067 16 6 -0.000000021 -0.000000437 0.000000023 17 6 -0.000000411 -0.000001031 0.000000003 18 6 -0.000001261 -0.000000791 0.000000133 19 6 -0.000001569 -0.000000258 0.000000117 20 6 -0.000001015 0.000000547 0.000000039 21 6 0.000000047 0.000000493 0.000000155 22 6 0.000000508 0.000000145 -0.000000063 23 6 0.000001286 -0.000000717 -0.000000091 24 6 0.000000419 -0.000000571 -0.000000038 25 6 0.000000193 -0.000000849 0.000000011 26 6 0.000000668 -0.000001212 -0.000000109 27 6 0.000000353 -0.000001431 0.000000017 28 6 -0.000000411 -0.000001523 -0.000000046 29 6 -0.000000900 -0.000001066 0.000000133 30 6 -0.000000598 -0.000000896 0.000000037 31 6 -0.000000761 -0.000001654 0.000000193 32 1 0.000001043 0.000001452 -0.000000139 33 1 -0.000000729 0.000002402 0.000000052 34 1 0.000000597 -0.000000638 -0.000000072 35 1 -0.000001605 -0.000001335 0.000000199 36 1 -0.000000394 0.000000926 0.000000013 37 1 0.000001623 -0.000001067 -0.000000138 38 1 0.000001242 -0.000001301 -0.000000112 39 1 0.000000694 -0.000001782 -0.000000052 40 1 -0.000001492 -0.000001025 0.000000145 41 1 -0.000000941 -0.000000516 0.000000073 42 1 -0.000000309 0.000001896 0.000000004 43 1 0.000000725 0.000002030 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000105 RMS 0.000000027 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 25 38 DE= -3.05D-11 DEPred=-9.07D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 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 0.00192 0.00285 0.00921 0.01081 Eigenvalues --- 0.01219 0.01451 0.01555 0.01576 0.01802 Eigenvalues --- 0.01861 0.01886 0.01961 0.02014 0.02095 Eigenvalues --- 0.02104 0.02151 0.02160 0.02167 0.02189 Eigenvalues --- 0.02200 0.02212 0.02231 0.02239 0.02399 Eigenvalues --- 0.02444 0.02483 0.02543 0.02585 0.02711 Eigenvalues --- 0.02805 0.03467 0.04605 0.05153 0.05461 Eigenvalues --- 0.05732 0.05871 0.06638 0.07068 0.07295 Eigenvalues --- 0.07450 0.08237 0.09112 0.09877 0.12267 Eigenvalues --- 0.13012 0.14537 0.15677 0.15860 0.15963 Eigenvalues --- 0.15996 0.16002 0.16006 0.16029 0.16107 Eigenvalues --- 0.16541 0.17652 0.18768 0.19618 0.20952 Eigenvalues --- 0.21988 0.22311 0.22719 0.22918 0.23828 Eigenvalues --- 0.24039 0.24288 0.24403 0.24563 0.24959 Eigenvalues --- 0.24998 0.25391 0.25988 0.26236 0.27263 Eigenvalues --- 0.28671 0.29776 0.30638 0.30851 0.32067 Eigenvalues --- 0.32278 0.33196 0.34362 0.34771 0.34971 Eigenvalues --- 0.35035 0.35156 0.35216 0.35337 0.35412 Eigenvalues --- 0.35424 0.35452 0.35561 0.35687 0.35772 Eigenvalues --- 0.35972 0.36007 0.36524 0.40147 0.41052 Eigenvalues --- 0.42035 0.42548 0.43752 0.45819 0.46451 Eigenvalues --- 0.46641 0.47787 0.48178 0.48695 0.49187 Eigenvalues --- 0.50462 0.51136 0.51288 0.52587 0.53575 Eigenvalues --- 0.54576 0.56646 0.57306 0.58240 0.60767 Eigenvalues --- 0.64613 0.67246 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.09567212D-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= 1.45728441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -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 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000045 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.765499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726937 5.241223 7.313458 2 9 0 -1.081506 8.017202 3.886914 3 9 0 3.942231 9.708327 4.065596 4 8 0 3.113870 5.632785 4.849593 5 1 0 3.282218 5.418406 3.910330 6 7 0 5.206601 7.486683 0.927441 7 7 0 4.349687 6.049025 2.434251 8 7 0 4.957411 7.084172 3.062049 9 7 0 2.067098 7.504718 8.473852 10 7 0 -0.540289 9.410985 15.373970 11 6 0 4.523232 6.339406 1.157376 12 6 0 5.457259 7.928535 2.149200 13 6 0 4.960820 7.154155 4.513299 14 6 0 3.562569 6.916583 5.053938 15 6 0 2.450206 8.030542 4.955524 16 6 0 1.092331 7.559635 4.617172 17 6 0 0.152967 8.435592 4.211312 18 6 0 0.395520 9.854180 4.353814 19 6 0 1.685224 10.264604 4.333249 20 6 0 2.693368 9.394643 4.472604 21 6 0 3.119380 7.537980 6.306972 22 6 0 2.338097 6.871790 7.369179 23 6 0 1.066703 5.465527 8.879427 24 6 0 1.345891 6.720251 9.346061 25 6 0 0.942436 7.281841 10.649986 26 6 0 0.409301 6.470502 11.659547 27 6 0 0.024215 7.012945 12.874886 28 6 0 0.174662 8.386437 13.099316 29 6 0 0.712814 9.206876 12.101844 30 6 0 1.092291 8.653146 10.889225 31 6 0 -0.220645 8.953028 14.357311 32 1 0 4.143893 5.700323 0.373415 33 1 0 5.982962 8.833394 2.414335 34 1 0 0.856069 6.508065 4.713154 35 1 0 -0.443267 10.491864 4.628129 36 1 0 3.765233 8.310258 6.711900 37 1 0 0.508593 4.673555 9.356820 38 1 0 0.301129 5.402506 11.506890 39 1 0 -0.386276 6.377525 13.651173 40 1 0 0.829988 10.270099 12.277861 41 1 0 1.509411 9.282307 10.112228 42 1 0 5.360591 8.120248 4.807242 43 1 0 5.603779 6.364128 4.909159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228252 0.000000 3 F 5.950727 5.303750 0.000000 4 O 2.854389 4.920709 4.232125 0.000000 5 H 3.745874 5.079013 4.343172 0.978015 0.000000 6 N 7.611266 6.969952 4.047512 4.816610 4.108362 7 N 5.598037 5.956661 4.027133 2.744881 1.927687 8 N 5.648619 6.165992 2.987287 2.949658 2.510105 9 N 2.566249 5.587159 5.273020 4.211309 5.162843 10 N 9.354095 11.583955 12.168021 11.763937 12.726638 11 C 6.850008 6.455886 4.488310 4.014732 3.157073 12 C 6.914225 6.766311 3.022506 4.249007 3.759405 13 C 4.685957 6.135708 2.785993 2.416379 2.488795 14 C 3.358841 4.913323 2.985766 1.375219 1.905510 15 C 3.723341 3.689864 2.415176 2.490163 2.933927 16 C 3.612163 2.338420 3.611516 2.802391 3.143262 17 C 4.722784 1.343208 3.999951 4.126752 4.357317 18 C 5.640172 2.402934 3.561391 5.045335 5.310913 19 C 5.841039 3.592329 2.339906 4.874566 5.120047 20 C 5.123996 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871732 3.226648 2.398699 3.203592 22 C 1.742231 5.013165 4.640351 2.912950 3.868764 23 C 1.714200 6.004251 7.031571 4.523100 5.440833 24 C 2.542478 6.113642 6.599462 4.952430 5.915348 25 C 3.988982 7.097621 7.631566 6.409296 7.373597 26 C 4.704868 8.064031 8.979599 7.375089 8.331322 27 C 6.080110 9.111245 10.010970 8.709543 9.670595 28 C 6.765950 9.304979 9.876744 9.180386 10.144140 29 C 6.299483 8.492348 8.675360 8.434118 9.383775 30 C 4.982981 7.359495 7.469771 7.048866 7.997768 31 C 8.196733 10.547325 11.127417 10.608474 11.571647 32 H 7.363196 6.709501 5.453161 4.593656 3.651264 33 H 7.417469 7.262326 2.767084 4.940250 4.603712 34 H 3.020742 2.591208 4.492817 2.425365 2.778144 35 H 6.284108 2.660959 4.490318 6.026020 6.335175 36 H 3.733028 5.617589 2.998141 3.325858 4.055232 37 H 2.445800 6.605169 8.070679 5.293646 6.157277 38 H 4.432134 8.173882 9.336519 7.230778 8.160568 39 H 6.776687 9.925353 11.032385 9.501236 10.452836 40 H 7.123160 8.895917 8.800167 9.049860 9.978373 41 H 4.920447 6.860603 6.531605 6.602169 7.519051 42 H 5.270042 6.508321 2.254724 3.352167 3.524775 43 H 4.698029 6.962089 3.828317 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149664 0.000000 10 N 15.666266 14.235553 13.682915 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400824 12 C 1.323162 2.200120 1.340183 7.188465 14.596671 13 C 3.609621 2.432537 1.452941 4.917570 12.381828 14 C 4.478373 2.869663 2.437476 3.778644 11.382380 15 C 4.911105 3.727098 3.281301 3.577973 10.926697 16 C 5.526903 4.202078 4.193246 3.978337 11.036379 17 C 6.101103 5.144523 5.121506 4.764417 11.226617 18 C 6.363299 5.813722 5.491125 5.028803 11.068695 19 C 5.631738 5.336353 4.736908 4.990730 11.295092 20 C 4.746033 4.253402 3.528998 4.469230 11.370866 21 C 5.770483 4.327656 3.756837 2.409102 9.955490 22 C 7.078305 5.392305 5.045521 1.301668 8.877460 23 C 9.190098 7.256635 7.183280 2.307289 7.767120 24 C 9.293313 7.566138 7.257019 1.377054 6.865378 25 C 10.618519 8.979281 8.586960 2.459695 5.389598 26 C 11.799356 10.040436 9.745710 3.737185 4.831677 27 C 13.031615 11.342209 10.983317 4.876916 3.509229 28 C 13.201686 11.689223 11.194521 5.074807 2.595170 29 C 12.166366 10.800982 10.209817 4.230101 3.509806 30 C 10.840909 9.427547 8.869357 2.846605 4.832451 31 C 14.559072 13.095057 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147051 33 H 2.151098 3.228110 2.128630 7.336014 14.520281 34 H 5.849483 4.196366 4.458593 4.074648 11.136865 35 H 7.392375 6.893789 6.575126 5.478555 10.800501 36 H 6.017955 4.873709 4.030631 2.576244 9.735532 37 H 10.051835 8.035414 8.076336 3.350232 7.729780 38 H 11.846189 9.955982 9.788989 4.091120 5.632957 39 H 13.942879 12.180172 11.882083 5.839030 3.491938 40 H 12.479350 11.273970 10.588528 4.862947 3.493083 41 H 10.062495 8.801853 8.150186 2.480951 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171366 43 H 4.155954 2.792348 2.085203 5.149378 12.511802 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612672 1.517839 0.000000 15 C 4.645783 4.114393 2.695700 1.577321 0.000000 16 C 5.022970 5.027880 3.891068 2.589664 1.476503 17 C 5.728851 5.713574 4.984850 3.826591 2.448515 18 C 6.293556 5.847191 5.306368 4.376055 2.812374 19 C 5.792031 4.945254 4.520712 3.905517 2.442019 20 C 4.865553 3.897021 3.187911 2.689654 1.467348 21 C 5.470440 4.785946 2.599131 1.467190 1.586449 22 C 6.606417 6.172039 3.887732 2.619482 2.679740 23 C 8.505370 8.404722 6.089227 4.792628 4.887780 24 C 8.791763 8.376044 6.050749 4.834722 4.713087 25 C 10.189206 9.647031 7.336391 6.189852 5.938082 26 C 11.279947 10.865286 8.500151 7.333224 7.179341 27 C 12.569599 12.058052 9.711134 8.584665 8.344892 28 C 12.872852 12.166370 9.906842 8.852486 8.463221 29 C 11.938301 11.099506 8.935615 7.939744 7.447964 30 C 10.575141 9.796226 7.606899 6.570274 6.118853 31 C 14.267924 13.502820 11.268899 10.247564 9.817231 32 H 1.080241 3.137399 4.463143 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110781 5.455506 4.160091 2.758291 2.217646 35 H 7.345416 6.894342 6.352766 5.386155 3.812804 36 H 5.942352 4.881280 2.756782 2.175372 2.211875 37 H 9.280262 9.329200 7.031031 5.733476 5.866057 38 H 11.216789 10.978746 8.584364 7.387152 7.378719 39 H 13.423847 12.994150 10.615806 9.476098 9.294752 40 H 12.359432 11.379118 9.330664 8.420103 7.826707 41 H 9.896118 8.990441 6.912977 5.949657 5.389212 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175879 1.092815 2.119600 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639095 3.741270 4.074190 3.658806 2.644539 22 C 3.098162 4.146371 4.664835 4.599381 3.857610 23 C 4.748975 5.607807 6.339711 6.639386 6.124057 24 C 4.809496 5.543564 5.970532 6.148648 5.720022 25 C 6.041066 6.588696 6.823330 7.024939 6.759419 26 C 7.158756 7.707366 8.051286 8.348523 8.088246 27 C 8.344434 8.780547 8.989947 9.289338 9.132097 28 C 8.571609 8.888166 8.870562 9.091383 9.043259 29 C 7.673184 7.947880 7.781494 7.900344 7.884361 30 C 6.366664 6.747160 6.681285 6.777107 6.654794 31 C 9.926518 10.166052 10.062887 10.287584 10.314743 32 H 5.547842 6.175650 6.866470 6.523649 5.705732 33 H 5.513006 6.113610 6.001925 4.919466 3.920829 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395124 4.393089 3.715358 2.709101 37 H 5.579827 6.384014 7.202898 7.607927 7.135648 38 H 7.262742 7.902343 8.425724 8.775924 8.434521 39 H 9.230214 9.676642 9.956869 10.306513 10.140678 40 H 8.130289 8.300179 7.946841 7.990514 8.072215 41 H 5.773838 6.113729 5.892973 5.864505 5.763657 42 H 4.309114 5.251088 5.278641 4.281501 2.974919 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133198 4.137146 3.768401 2.486312 1.400061 31 C 8.829840 7.727399 6.620206 5.705432 4.229644 32 H 6.295531 7.319424 9.048562 9.453965 10.879266 33 H 5.003081 6.456269 8.792585 8.603291 9.779579 34 H 2.953567 3.063197 4.299894 4.663558 5.987667 35 H 4.923047 5.324873 6.754081 6.299606 6.963274 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288238 4.840318 2.737451 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889761 4.632821 3.404748 41 H 4.484936 3.744547 4.035294 2.679157 2.147676 42 H 2.758850 4.154232 6.485963 6.219219 7.372970 43 H 3.082864 4.119964 6.095538 6.159751 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912898 13.228057 13.598477 12.713153 11.340798 33 H 11.050923 12.175542 12.169837 11.034572 9.786465 34 H 6.960847 8.219535 8.620923 7.867454 6.542249 35 H 8.144880 8.962724 8.750753 7.670993 6.703741 36 H 6.255094 7.325342 7.327830 6.258808 4.971140 37 H 2.922572 4.252546 5.282355 5.303570 4.304196 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736011 9.783824 8.717443 7.449354 43 H 8.518313 9.747066 10.032135 9.150818 7.832899 31 32 33 34 35 31 C 0.000000 32 H 15.005953 0.000000 33 H 13.458593 4.166973 0.000000 34 H 10.007343 5.504141 6.080852 0.000000 35 H 9.852643 7.880577 6.996272 4.191200 0.000000 36 H 8.645964 6.865241 4.864263 3.963095 5.178124 37 H 6.621977 9.745318 9.770930 5.004978 7.557730 38 H 4.582942 11.781757 11.257388 6.905438 8.589124 39 H 2.675683 14.045637 13.147814 9.024891 9.916974 40 H 2.676306 13.175001 11.220802 8.448572 7.758142 41 H 4.595894 10.705867 8.914692 6.105185 5.945698 42 H 11.092679 5.195692 2.573310 4.785260 6.272273 43 H 11.397100 4.810913 3.530608 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591432 2.279739 0.000000 39 H 8.314085 4.705929 2.453801 0.000000 40 H 6.590642 6.321161 4.956566 4.303187 0.000000 41 H 4.194740 4.776282 4.296264 4.955353 2.475341 42 H 2.491785 7.491344 8.824374 10.690121 8.997687 43 H 3.227623 6.971417 8.518972 10.597347 9.609550 41 42 43 41 H 0.000000 42 H 6.657691 0.000000 43 H 7.235437 1.775805 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): 0.3258606 0.0643690 0.0619615 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 2863.8720496464 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 = 2863.8379016765 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000006 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 3.44D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001328 -0.000000270 -0.000000122 2 9 -0.000000264 -0.000001700 0.000000008 3 9 -0.000001154 0.000001169 0.000000189 4 8 0.000001106 0.000000740 -0.000000084 5 1 0.000001220 0.000000751 -0.000000158 6 7 -0.000000018 0.000002034 -0.000000019 7 7 0.000000873 0.000001429 -0.000000106 8 7 0.000000291 0.000001772 -0.000000039 9 7 -0.000000005 -0.000000114 -0.000000001 10 7 -0.000000985 -0.000001981 0.000000043 11 6 0.000000629 0.000001635 -0.000000070 12 6 -0.000000165 0.000002093 0.000000028 13 6 0.000000223 0.000001697 0.000000019 14 6 0.000000377 0.000000753 0.000000015 15 6 -0.000000218 0.000000412 -0.000000028 16 6 0.000000054 -0.000000559 0.000000114 17 6 -0.000000527 -0.000000759 0.000000060 18 6 -0.000001213 -0.000001042 0.000000109 19 6 -0.000001530 -0.000000055 0.000000089 20 6 -0.000001147 0.000000327 0.000000096 21 6 0.000000096 0.000000477 -0.000000035 22 6 0.000000402 0.000000068 -0.000000070 23 6 0.000001218 -0.000000704 -0.000000107 24 6 0.000000497 -0.000000586 0.000000002 25 6 0.000000189 -0.000000866 -0.000000009 26 6 0.000000651 -0.000001207 -0.000000086 27 6 0.000000309 -0.000001571 -0.000000054 28 6 -0.000000410 -0.000001481 -0.000000035 29 6 -0.000000834 -0.000001048 0.000000051 30 6 -0.000000568 -0.000000858 0.000000044 31 6 -0.000000790 -0.000001626 0.000000275 32 1 0.000001027 0.000001459 -0.000000109 33 1 -0.000000721 0.000002394 0.000000048 34 1 0.000000582 -0.000000636 -0.000000013 35 1 -0.000001642 -0.000001332 0.000000043 36 1 -0.000000419 0.000000928 0.000000016 37 1 0.000001647 -0.000001059 -0.000000141 38 1 0.000001210 -0.000001280 -0.000000117 39 1 0.000000663 -0.000001773 -0.000000050 40 1 -0.000001457 -0.000001019 0.000000169 41 1 -0.000000909 -0.000000534 0.000000109 42 1 -0.000000315 0.000001895 0.000000005 43 1 0.000000699 0.000002029 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 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 0.000000304 RMS 0.000000056 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 25 39 DE= 2.73D-12 DEPred=-1.77D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00071 0.00196 0.00303 0.00931 0.01084 Eigenvalues --- 0.01212 0.01447 0.01567 0.01594 0.01802 Eigenvalues --- 0.01857 0.01888 0.01955 0.02030 0.02096 Eigenvalues --- 0.02105 0.02151 0.02161 0.02178 0.02190 Eigenvalues --- 0.02200 0.02212 0.02234 0.02242 0.02387 Eigenvalues --- 0.02445 0.02488 0.02546 0.02588 0.02713 Eigenvalues --- 0.02828 0.03482 0.04682 0.05199 0.05446 Eigenvalues --- 0.05792 0.05881 0.06656 0.07117 0.07367 Eigenvalues --- 0.07579 0.08249 0.09115 0.09884 0.12305 Eigenvalues --- 0.13024 0.14645 0.15691 0.15864 0.15964 Eigenvalues --- 0.15996 0.16002 0.16006 0.16040 0.16110 Eigenvalues --- 0.16559 0.17668 0.18762 0.19620 0.20962 Eigenvalues --- 0.21996 0.22328 0.22777 0.22927 0.23839 Eigenvalues --- 0.24037 0.24303 0.24469 0.24577 0.24966 Eigenvalues --- 0.24999 0.25409 0.25988 0.26320 0.27399 Eigenvalues --- 0.28702 0.29777 0.30718 0.30951 0.32160 Eigenvalues --- 0.32307 0.33205 0.34383 0.34785 0.34971 Eigenvalues --- 0.35031 0.35148 0.35220 0.35337 0.35412 Eigenvalues --- 0.35427 0.35451 0.35565 0.35672 0.35772 Eigenvalues --- 0.35973 0.36011 0.36498 0.40118 0.40778 Eigenvalues --- 0.42047 0.42550 0.44157 0.45810 0.46435 Eigenvalues --- 0.46646 0.47795 0.48277 0.48694 0.49231 Eigenvalues --- 0.50605 0.51182 0.51290 0.52643 0.53554 Eigenvalues --- 0.54651 0.56676 0.57406 0.58215 0.60862 Eigenvalues --- 0.64611 0.67200 1.28342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.47685130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08873 0.91127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99795 0.00000 -0.00000 0.00000 0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.065357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241224 7.313458 2 9 0 -1.081504 8.017194 3.886903 3 9 0 3.942231 9.708328 4.065601 4 8 0 3.113871 5.632785 4.849594 5 1 0 3.282220 5.418406 3.910332 6 7 0 5.206598 7.486686 0.927443 7 7 0 4.349688 6.049026 2.434253 8 7 0 4.957411 7.084174 3.062051 9 7 0 2.067098 7.504718 8.473853 10 7 0 -0.540284 9.410984 15.373974 11 6 0 4.523231 6.339409 1.157378 12 6 0 5.457257 7.928538 2.149202 13 6 0 4.960820 7.154157 4.513301 14 6 0 3.562570 6.916584 5.053939 15 6 0 2.450204 8.030542 4.955524 16 6 0 1.092331 7.559632 4.617169 17 6 0 0.152967 8.435587 4.211304 18 6 0 0.395518 9.854176 4.353802 19 6 0 1.685222 10.264602 4.333242 20 6 0 2.693366 9.394642 4.472603 21 6 0 3.119378 7.537981 6.306972 22 6 0 2.338095 6.871791 7.369180 23 6 0 1.066701 5.465528 8.879427 24 6 0 1.345890 6.720251 9.346062 25 6 0 0.942436 7.281841 10.649987 26 6 0 0.409294 6.470503 11.659546 27 6 0 0.024210 7.012946 12.874885 28 6 0 0.174665 8.386436 13.099319 29 6 0 0.712823 9.206874 12.101849 30 6 0 1.092299 8.653144 10.889229 31 6 0 -0.220640 8.953027 14.357314 32 1 0 4.143893 5.700325 0.373417 33 1 0 5.982959 8.833398 2.414337 34 1 0 0.856070 6.508062 4.713153 35 1 0 -0.443271 10.491859 4.628112 36 1 0 3.765230 8.310261 6.711900 37 1 0 0.508590 4.673556 9.356820 38 1 0 0.301115 5.402508 11.506886 39 1 0 -0.386287 6.377527 13.651170 40 1 0 0.830004 10.270096 12.277869 41 1 0 1.509425 9.282305 10.112235 42 1 0 5.360591 8.120250 4.807244 43 1 0 5.603780 6.364130 4.909161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950725 5.303751 0.000000 4 O 2.854389 4.920707 4.232125 0.000000 5 H 3.745874 5.079010 4.343174 0.978015 0.000000 6 N 7.611265 6.969941 4.047512 4.816610 4.108362 7 N 5.598037 5.956654 4.027134 2.744882 1.927687 8 N 5.648620 6.165987 2.987288 2.949658 2.510105 9 N 2.566249 5.587166 5.273016 4.211308 5.162843 10 N 9.354095 11.583970 12.168017 11.763937 12.726638 11 C 6.850007 6.455875 4.488312 4.014732 3.157073 12 C 6.914225 6.766303 3.022506 4.249007 3.759405 13 C 4.685958 6.135706 2.785992 2.416379 2.488795 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723340 3.689863 2.415175 2.490163 2.933927 16 C 3.612162 2.338420 3.611516 2.802390 3.143260 17 C 4.722784 1.343208 3.999952 4.126751 4.357315 18 C 5.640173 2.402934 3.561391 5.045334 5.310911 19 C 5.841040 3.592329 2.339906 4.874566 5.120046 20 C 5.123995 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871733 3.226645 2.398698 3.203592 22 C 1.742231 5.013168 4.640348 2.912950 3.868763 23 C 1.714200 6.004255 7.031568 4.523100 5.440832 24 C 2.542478 6.113650 6.599459 4.952430 5.915347 25 C 3.988982 7.097632 7.631563 6.409296 7.373597 26 C 4.704868 8.064037 8.979596 7.375089 8.331322 27 C 6.080110 9.111253 10.010967 8.709543 9.670595 28 C 6.765950 9.304993 9.876741 9.180386 10.144140 29 C 6.299483 8.492366 8.675356 8.434118 9.383775 30 C 4.982981 7.359512 7.469767 7.048866 7.997768 31 C 8.196733 10.547339 11.127413 10.608473 11.571647 32 H 7.363195 6.709490 5.453163 4.593656 3.651264 33 H 7.417468 7.262319 2.767083 4.940249 4.603711 34 H 3.020740 2.591208 4.492818 2.425365 2.778143 35 H 6.284110 2.660958 4.490318 6.026020 6.335173 36 H 3.733029 5.617590 2.998136 3.325857 4.055232 37 H 2.445800 6.605172 8.070676 5.293646 6.157277 38 H 4.432134 8.173883 9.336516 7.230778 8.160568 39 H 6.776687 9.925359 11.032381 9.501236 10.452836 40 H 7.123160 8.895939 8.800163 9.049860 9.978373 41 H 4.920447 6.860625 6.531602 6.602169 7.519051 42 H 5.270043 6.508320 2.254722 3.352167 3.524775 43 H 4.698031 6.962087 3.828316 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149664 0.000000 10 N 15.666264 14.235553 13.682914 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188464 14.596669 13 C 3.609621 2.432537 1.452941 4.917569 12.381826 14 C 4.478372 2.869663 2.437475 3.778644 11.382379 15 C 4.911102 3.727097 3.281301 3.577974 10.926699 16 C 5.526898 4.202075 4.193244 3.978341 11.036385 17 C 6.101094 5.144517 5.121501 4.764423 11.226629 18 C 6.363289 5.813717 5.491120 5.028811 11.068709 19 C 5.631729 5.336349 4.736905 4.990736 11.295101 20 C 4.746029 4.253401 3.528996 4.469231 11.370869 21 C 5.770481 4.327656 3.756836 2.409102 9.955490 22 C 7.078304 5.392305 5.045521 1.301668 8.877460 23 C 9.190097 7.256635 7.183280 2.307289 7.767120 24 C 9.293311 7.566138 7.257018 1.377054 6.865378 25 C 10.618517 8.979281 8.586959 2.459695 5.389598 26 C 11.799355 10.040437 9.745710 3.737185 4.831677 27 C 13.031613 11.342209 10.983317 4.876917 3.509229 28 C 13.201684 11.689223 11.194521 5.074807 2.595170 29 C 12.166364 10.800981 10.209815 4.230100 3.509806 30 C 10.840907 9.427547 8.869356 2.846605 4.832451 31 C 14.559070 13.095057 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147050 33 H 2.151098 3.228110 2.128630 7.336013 14.520278 34 H 5.849479 4.196364 4.458592 4.074650 11.136869 35 H 7.392363 6.893783 6.575121 5.478566 10.800521 36 H 6.017953 4.873709 4.030631 2.576243 9.735531 37 H 10.051834 8.035414 8.076336 3.350232 7.729780 38 H 11.846188 9.955983 9.788990 4.091121 5.632957 39 H 13.942878 12.180173 11.882083 5.839030 3.491938 40 H 12.479347 11.273969 10.588526 4.862947 3.493083 41 H 10.062492 8.801852 8.150183 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171364 43 H 4.155955 2.792347 2.085203 5.149378 12.511801 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645781 4.114391 2.695701 1.577322 0.000000 16 C 5.022965 5.027875 3.891068 2.589664 1.476503 17 C 5.728842 5.713567 4.984848 3.826590 2.448515 18 C 6.293547 5.847183 5.306367 4.376055 2.812374 19 C 5.792025 4.945248 4.520712 3.905517 2.442019 20 C 4.865549 3.897017 3.187911 2.689654 1.467348 21 C 5.470439 4.785945 2.599132 1.467190 1.586449 22 C 6.606416 6.172038 3.887732 2.619482 2.679740 23 C 8.505370 8.404721 6.089227 4.792628 4.887780 24 C 8.791762 8.376042 6.050749 4.834722 4.713088 25 C 10.189205 9.647029 7.336390 6.189852 5.938083 26 C 11.279946 10.865286 8.500152 7.333224 7.179341 27 C 12.569599 12.058051 9.711135 8.584665 8.344893 28 C 12.872851 12.166368 9.906841 8.852485 8.463223 29 C 11.938300 11.099503 8.935613 7.939743 7.447967 30 C 10.575140 9.796223 7.606896 6.570273 6.118856 31 C 14.267923 13.502818 11.268898 10.247564 9.817232 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110778 5.455504 4.160091 2.758290 2.217646 35 H 7.345405 6.894333 6.352766 5.386156 3.812805 36 H 5.942351 4.881279 2.756782 2.175372 2.211875 37 H 9.280261 9.329200 7.031031 5.733476 5.866057 38 H 11.216789 10.978747 8.584367 7.387153 7.378719 39 H 13.423847 12.994149 10.615807 9.476098 9.294752 40 H 12.359431 11.379115 9.330660 8.420102 7.826710 41 H 9.896117 8.990437 6.912974 5.949655 5.389216 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904365 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074192 3.658808 2.644539 22 C 3.098164 4.146375 4.664840 4.599384 3.857610 23 C 4.748976 5.607810 6.339716 6.639388 6.124057 24 C 4.809499 5.543571 5.970540 6.148653 5.720023 25 C 6.041070 6.588704 6.823340 7.024946 6.759420 26 C 7.158757 7.707370 8.051293 8.348527 8.088246 27 C 8.344436 8.780553 8.989956 9.289343 9.132098 28 C 8.571615 8.888177 8.870574 9.091391 9.043261 29 C 7.673191 7.947894 7.781511 7.900354 7.884364 30 C 6.366671 6.747174 6.681301 6.777117 6.654797 31 C 9.926523 10.166063 10.062900 10.287592 10.314745 32 H 5.547837 6.175640 6.866460 6.523642 5.705728 33 H 5.513002 6.113603 6.001917 4.919460 3.920825 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393092 3.715360 2.709101 37 H 5.579828 6.384017 7.202901 7.607929 7.135648 38 H 7.262741 7.902343 8.425726 8.775926 8.434521 39 H 9.230214 9.676646 9.956875 10.306517 10.140678 40 H 8.130298 8.300197 7.946861 7.990527 8.072219 41 H 5.773848 6.113746 5.892993 5.864518 5.763661 42 H 4.309114 5.251088 5.278642 4.281502 2.974920 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727399 6.620207 5.705432 4.229644 32 H 6.295530 7.319423 9.048562 9.453964 10.879266 33 H 5.003080 6.456268 8.792584 8.603290 9.779577 34 H 2.953567 3.063197 4.299893 4.663560 5.987670 35 H 4.923051 5.324880 6.754088 6.299617 6.963288 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953940 6.157763 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758851 4.154232 6.485963 6.219219 7.372969 43 H 3.082865 4.119965 6.095539 6.159752 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598476 12.713153 11.340797 33 H 11.050922 12.175541 12.169835 11.034568 9.786462 34 H 6.960847 8.219535 8.620926 7.867460 6.542255 35 H 8.144890 8.962737 8.750771 7.671016 6.703763 36 H 6.255095 7.325342 7.327829 6.258806 4.971137 37 H 2.922571 4.252546 5.282356 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613422 9.736011 9.783823 8.717440 7.449351 43 H 8.518315 9.747068 10.032134 9.150815 7.832896 31 32 33 34 35 31 C 0.000000 32 H 15.005953 0.000000 33 H 13.458590 4.166973 0.000000 34 H 10.007347 5.504138 6.080849 0.000000 35 H 9.852662 7.880565 6.996264 4.191200 0.000000 36 H 8.645962 6.865240 4.864261 3.963095 5.178129 37 H 6.621978 9.745318 9.770929 5.004977 7.557736 38 H 4.582942 11.781756 11.257388 6.905435 8.589129 39 H 2.675683 14.045636 13.147814 9.024890 9.916984 40 H 2.676306 13.175001 11.220797 8.448580 7.758169 41 H 4.595894 10.705867 8.914687 6.105193 5.945725 42 H 11.092678 5.195692 2.573310 4.785260 6.272274 43 H 11.397099 4.810913 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591434 2.279737 0.000000 39 H 8.314086 4.705929 2.453801 0.000000 40 H 6.590638 6.321162 4.956566 4.303187 0.000000 41 H 4.194735 4.776284 4.296264 4.955353 2.475341 42 H 2.491786 7.491345 8.824376 10.690123 8.997682 43 H 3.227625 6.971418 8.518976 10.597349 9.609545 41 42 43 41 H 0.000000 42 H 6.657686 0.000000 43 H 7.235432 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8720326450 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 = 2863.8378846750 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.00D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3269 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1921. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2406 2023. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001308 -0.000000272 -0.000000129 2 9 -0.000000279 -0.000001673 0.000000032 3 9 -0.000001198 0.000001148 0.000000076 4 8 0.000001107 0.000000674 -0.000000101 5 1 0.000001216 0.000000771 -0.000000136 6 7 0.000000075 0.000001999 -0.000000020 7 7 0.000000829 0.000001468 -0.000000098 8 7 0.000000232 0.000001799 -0.000000066 9 7 0.000000029 -0.000000126 -0.000000022 10 7 -0.000001007 -0.000001948 0.000000120 11 6 0.000000655 0.000001600 -0.000000051 12 6 -0.000000185 0.000002094 0.000000052 13 6 0.000000255 0.000001697 -0.000000007 14 6 0.000000300 0.000000799 -0.000000073 15 6 -0.000000221 0.000000311 0.000000002 16 6 0.000000028 -0.000000491 0.000000013 17 6 -0.000000472 -0.000000963 0.000000062 18 6 -0.000001310 -0.000000901 0.000000177 19 6 -0.000001520 -0.000000085 0.000000123 20 6 -0.000001015 0.000000384 0.000000085 21 6 0.000000064 0.000000514 0.000000054 22 6 0.000000405 0.000000094 -0.000000042 23 6 0.000001217 -0.000000725 -0.000000112 24 6 0.000000506 -0.000000583 -0.000000041 25 6 0.000000188 -0.000000872 -0.000000003 26 6 0.000000670 -0.000001239 -0.000000036 27 6 0.000000366 -0.000001439 0.000000004 28 6 -0.000000443 -0.000001434 0.000000069 29 6 -0.000000940 -0.000001104 0.000000141 30 6 -0.000000607 -0.000000805 0.000000046 31 6 -0.000000702 -0.000001757 -0.000000012 32 1 0.000001045 0.000001448 -0.000000112 33 1 -0.000000722 0.000002389 0.000000046 34 1 0.000000597 -0.000000611 -0.000000054 35 1 -0.000001626 -0.000001341 0.000000156 36 1 -0.000000401 0.000000927 0.000000020 37 1 0.000001643 -0.000001057 -0.000000142 38 1 0.000001255 -0.000001291 -0.000000108 39 1 0.000000713 -0.000001783 -0.000000057 40 1 -0.000001495 -0.000001031 0.000000132 41 1 -0.000000945 -0.000000527 0.000000077 42 1 -0.000000315 0.000001908 0.000000011 43 1 0.000000701 0.000002037 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 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 0.000000101 RMS 0.000000024 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 25 40 DE= 1.82D-11 DEPred=-1.07D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00163 0.00206 0.00276 0.00882 0.01078 Eigenvalues --- 0.01217 0.01425 0.01535 0.01569 0.01802 Eigenvalues --- 0.01863 0.01889 0.01957 0.02019 0.02096 Eigenvalues --- 0.02105 0.02139 0.02151 0.02160 0.02190 Eigenvalues --- 0.02200 0.02212 0.02231 0.02243 0.02392 Eigenvalues --- 0.02444 0.02486 0.02542 0.02581 0.02719 Eigenvalues --- 0.02789 0.03482 0.04596 0.05173 0.05414 Eigenvalues --- 0.05636 0.05865 0.06587 0.07077 0.07311 Eigenvalues --- 0.07448 0.08248 0.09162 0.10243 0.12377 Eigenvalues --- 0.13054 0.14455 0.15603 0.15862 0.15964 Eigenvalues --- 0.15996 0.16002 0.16007 0.16034 0.16106 Eigenvalues --- 0.16550 0.17638 0.18745 0.19550 0.20960 Eigenvalues --- 0.21976 0.22343 0.22767 0.22906 0.23805 Eigenvalues --- 0.24045 0.24278 0.24459 0.24558 0.24965 Eigenvalues --- 0.24999 0.25409 0.25996 0.26335 0.27305 Eigenvalues --- 0.28619 0.29776 0.30614 0.30843 0.31978 Eigenvalues --- 0.32244 0.33168 0.34372 0.34752 0.34975 Eigenvalues --- 0.35033 0.35161 0.35218 0.35339 0.35410 Eigenvalues --- 0.35423 0.35454 0.35563 0.35702 0.35771 Eigenvalues --- 0.35973 0.36018 0.36557 0.40217 0.40792 Eigenvalues --- 0.41981 0.42543 0.43200 0.45825 0.46462 Eigenvalues --- 0.46650 0.47796 0.48320 0.48620 0.49130 Eigenvalues --- 0.50467 0.51198 0.51339 0.52642 0.53472 Eigenvalues --- 0.54594 0.56673 0.57283 0.58318 0.60756 Eigenvalues --- 0.64637 0.67367 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.83282186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67364 0.32636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 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 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.976090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726949 5.241217 7.313464 2 9 0 -1.081500 8.017202 3.886915 3 9 0 3.942241 9.708326 4.065613 4 8 0 3.113870 5.632783 4.849593 5 1 0 3.282214 5.418406 3.910329 6 7 0 5.206586 7.486692 0.927439 7 7 0 4.349675 6.049030 2.434247 8 7 0 4.957405 7.084173 3.062046 9 7 0 2.067103 7.504716 8.473854 10 7 0 -0.540307 9.410990 15.373962 11 6 0 4.523213 6.339417 1.157372 12 6 0 5.457251 7.928538 2.149198 13 6 0 4.960821 7.154150 4.513297 14 6 0 3.562573 6.916579 5.053940 15 6 0 2.450210 8.030542 4.955530 16 6 0 1.092335 7.559636 4.617180 17 6 0 0.152973 8.435593 4.211313 18 6 0 0.395528 9.854181 4.353806 19 6 0 1.685233 10.264605 4.333246 20 6 0 2.693374 9.394641 4.472610 21 6 0 3.119387 7.537976 6.306975 22 6 0 2.338104 6.871786 7.369183 23 6 0 1.066713 5.465523 8.879433 24 6 0 1.345897 6.720248 9.346064 25 6 0 0.942438 7.281839 10.649987 26 6 0 0.409304 6.470501 11.659549 27 6 0 0.024214 7.012945 12.874886 28 6 0 0.174654 8.386439 13.099313 29 6 0 0.712805 9.206877 12.101839 30 6 0 1.092287 8.653146 10.889222 31 6 0 -0.220657 8.953032 14.357305 32 1 0 4.143869 5.700338 0.373410 33 1 0 5.982959 8.833394 2.414335 34 1 0 0.856070 6.508067 4.713168 35 1 0 -0.443259 10.491868 4.628110 36 1 0 3.765243 8.310252 6.711902 37 1 0 0.508604 4.673550 9.356826 38 1 0 0.301137 5.402504 11.506895 39 1 0 -0.386276 6.377526 13.651174 40 1 0 0.829974 10.270101 12.277854 41 1 0 1.509406 9.282307 10.112225 42 1 0 5.360597 8.120240 4.807241 43 1 0 5.603780 6.364119 4.909150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228262 0.000000 3 F 5.950724 5.303754 0.000000 4 O 2.854389 4.920704 4.232124 0.000000 5 H 3.745874 5.079004 4.343174 0.978015 0.000000 6 N 7.611265 6.969932 4.047513 4.816610 4.108363 7 N 5.598037 5.956643 4.027133 2.744881 1.927687 8 N 5.648618 6.165981 2.987287 2.949658 2.510105 9 N 2.566249 5.587160 5.273009 4.211309 5.162843 10 N 9.354095 11.583946 12.168007 11.763937 12.726637 11 C 6.850008 6.455863 4.488312 4.014732 3.157073 12 C 6.914224 6.766298 3.022507 4.249007 3.759406 13 C 4.685955 6.135703 2.785990 2.416378 2.488795 14 C 3.358840 4.913321 2.985764 1.375218 1.905510 15 C 3.723344 3.689863 2.415175 2.490164 2.933927 16 C 3.612167 2.338420 3.611518 2.802389 3.143259 17 C 4.722794 1.343208 3.999954 4.126749 4.357310 18 C 5.640186 2.402933 3.561391 5.045333 5.310906 19 C 5.841050 3.592330 2.339906 4.874566 5.120044 20 C 5.123999 4.060794 1.350449 3.804013 4.058736 21 C 2.868275 4.871735 3.226641 2.398699 3.203592 22 C 1.742231 5.013169 4.640343 2.912950 3.868764 23 C 1.714200 6.004259 7.031564 4.523100 5.440832 24 C 2.542478 6.113645 6.599452 4.952430 5.915347 25 C 3.988982 7.097621 7.631555 6.409296 7.373596 26 C 4.704868 8.064033 8.979589 7.375090 8.331322 27 C 6.080110 9.111243 10.010959 8.709543 9.670595 28 C 6.765950 9.304974 9.876731 9.180386 10.144140 29 C 6.299483 8.492340 8.675347 8.434118 9.383774 30 C 4.982981 7.359489 7.469758 7.048866 7.997767 31 C 8.196733 10.547317 11.127404 10.608474 11.571646 32 H 7.363196 6.709475 5.453163 4.593656 3.651264 33 H 7.417467 7.262316 2.767084 4.940250 4.603712 34 H 3.020742 2.591208 4.492821 2.425365 2.778145 35 H 6.284128 2.660957 4.490318 6.026021 6.335169 36 H 3.733027 5.617592 2.998130 3.325857 4.055232 37 H 2.445800 6.605178 8.070673 5.293646 6.157276 38 H 4.432134 8.173887 9.336509 7.230779 8.160569 39 H 6.776687 9.925353 11.032374 9.501237 10.452837 40 H 7.123160 8.895906 8.800153 9.049860 9.978372 41 H 4.920447 6.860596 6.531592 6.602169 7.519049 42 H 5.270040 6.508320 2.254720 3.352167 3.524775 43 H 4.698027 6.962084 3.828314 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618611 6.149664 0.000000 10 N 15.666261 14.235552 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805210 15.400819 12 C 1.323162 2.200120 1.340183 7.188463 14.596670 13 C 3.609621 2.432537 1.452941 4.917572 12.381834 14 C 4.478372 2.869662 2.437475 3.778644 11.382380 15 C 4.911100 3.727094 3.281299 3.577969 10.926690 16 C 5.526895 4.202070 4.193242 3.978332 11.036367 17 C 6.101085 5.144507 5.121495 4.764418 11.226610 18 C 6.363275 5.813704 5.491112 5.028811 11.068697 19 C 5.631718 5.336339 4.736898 4.990736 11.295092 20 C 4.746024 4.253395 3.528993 4.469227 11.370860 21 C 5.770480 4.327654 3.756835 2.409102 9.955491 22 C 7.078303 5.392304 5.045520 1.301668 8.877460 23 C 9.190097 7.256634 7.183279 2.307289 7.767119 24 C 9.293310 7.566137 7.257018 1.377054 6.865378 25 C 10.618515 8.979280 8.586960 2.459695 5.389598 26 C 11.799354 10.040436 9.745711 3.737185 4.831677 27 C 13.031612 11.342208 10.983318 4.876916 3.509229 28 C 13.201682 11.689222 11.194522 5.074807 2.595170 29 C 12.166361 10.800980 10.209817 4.230101 3.509806 30 C 10.840904 9.427545 8.869358 2.846605 4.832451 31 C 14.559067 13.095056 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554878 16.147044 33 H 2.151098 3.228110 2.128630 7.336013 14.520281 34 H 5.849482 4.196364 4.458593 4.074637 11.136847 35 H 7.392347 6.893770 6.575113 5.478571 10.800512 36 H 6.017952 4.873707 4.030629 2.576246 9.735536 37 H 10.051834 8.035414 8.076335 3.350232 7.729779 38 H 11.846187 9.955983 9.788989 4.091120 5.632957 39 H 13.942876 12.180172 11.882084 5.839030 3.491938 40 H 12.479344 11.273967 10.588529 4.862948 3.493083 41 H 10.062489 8.801850 8.150185 2.480951 5.648341 42 H 3.934205 3.308017 2.069228 4.966893 12.171372 43 H 4.155955 2.792348 2.085203 5.149385 12.511816 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612671 1.517839 0.000000 15 C 4.645778 4.114390 2.695701 1.577323 0.000000 16 C 5.022960 5.027874 3.891067 2.589663 1.476502 17 C 5.728831 5.713562 4.984846 3.826590 2.448514 18 C 6.293532 5.847174 5.306365 4.376055 2.812374 19 C 5.792012 4.945240 4.520711 3.905519 2.442021 20 C 4.865543 3.897014 3.187911 2.689655 1.467348 21 C 5.470437 4.785944 2.599132 1.467190 1.586449 22 C 6.606415 6.172038 3.887732 2.619481 2.679739 23 C 8.505369 8.404721 6.089227 4.792627 4.887780 24 C 8.791760 8.376042 6.050751 4.834721 4.713084 25 C 10.189202 9.647029 7.336394 6.189852 5.938077 26 C 11.279944 10.865285 8.500153 7.333223 7.179338 27 C 12.569596 12.058051 9.711138 8.584665 8.344887 28 C 12.872848 12.166368 9.906846 8.852486 8.463215 29 C 11.938295 11.099504 8.935621 7.939744 7.447957 30 C 10.575136 9.796224 7.606903 6.570274 6.118847 31 C 14.267919 13.502819 11.268904 10.247565 9.817224 32 H 1.080241 3.137399 4.463143 4.870781 5.412408 33 H 3.151307 1.079551 2.875807 4.062015 4.425219 34 H 5.110780 5.455507 4.160091 2.758290 2.217645 35 H 7.345388 6.894323 6.352766 5.386159 3.812806 36 H 5.942349 4.881277 2.756782 2.175371 2.211875 37 H 9.280261 9.329199 7.031030 5.733475 5.866057 38 H 11.216789 10.978745 8.584366 7.387152 7.378717 39 H 13.423845 12.994149 10.615809 9.476098 9.294748 40 H 12.359426 11.379116 9.330670 8.420104 7.826699 41 H 9.896112 8.990438 6.912982 5.949657 5.389205 42 H 4.146575 2.666699 1.086073 2.177740 2.915543 43 H 3.904365 3.175880 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639094 3.741273 4.074197 3.658813 2.644540 22 C 3.098161 4.146376 4.664845 4.599389 3.857610 23 C 4.748975 5.607814 6.339724 6.639395 6.124058 24 C 4.809492 5.543568 5.970542 6.148655 5.720020 25 C 6.041059 6.588696 6.823338 7.024945 6.759415 26 C 7.158751 7.707368 8.051296 8.348529 8.088243 27 C 8.344427 8.780547 8.989955 9.289343 9.132094 28 C 8.571600 8.888162 8.870566 9.091385 9.043253 29 C 7.673172 7.947874 7.781496 7.900345 7.884355 30 C 6.366654 6.747156 6.681289 6.777110 6.654789 31 C 9.926507 10.166047 10.062890 10.287585 10.314737 32 H 5.547832 6.175627 6.866442 6.523628 5.705721 33 H 5.513002 6.113600 6.001911 4.919454 3.920824 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477891 4.395128 4.393098 3.715365 2.709102 37 H 5.579828 6.384023 7.202911 7.607937 7.135649 38 H 7.262739 7.902348 8.425735 8.775932 8.434520 39 H 9.230207 9.676642 9.956877 10.306518 10.140674 40 H 8.130276 8.300171 7.946840 7.990513 8.072207 41 H 5.773826 6.113722 5.892975 5.864506 5.763650 42 H 4.309114 5.251088 5.278642 4.281504 2.974921 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209118 4.270231 2.794428 29 C 6.492867 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400060 31 C 8.829841 7.727399 6.620206 5.705432 4.229644 32 H 6.295528 7.319421 9.048561 9.453961 10.879262 33 H 5.003079 6.456268 8.792583 8.603290 9.779578 34 H 2.953563 3.063190 4.299887 4.663548 5.987654 35 H 4.923059 5.324890 6.754102 6.299625 6.963292 36 H 1.085130 2.130241 4.480261 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288238 4.840318 2.737451 2.738094 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953942 6.157763 5.889761 4.632821 3.404748 41 H 4.484937 3.744547 4.035294 2.679157 2.147676 42 H 2.758850 4.154232 6.485962 6.219221 7.372972 43 H 3.082866 4.119967 6.095539 6.159757 7.451680 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912895 13.228053 13.598471 12.713146 11.340791 33 H 11.050922 12.175541 12.169837 11.034571 9.786464 34 H 6.960835 8.219521 8.620906 7.867437 6.542232 35 H 8.144900 8.962741 8.750767 7.671004 6.703754 36 H 6.255095 7.325344 7.327833 6.258813 4.971144 37 H 2.922572 4.252546 5.282354 5.303569 4.304196 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613423 9.736014 9.783829 8.717449 7.449359 43 H 8.518321 9.747076 10.032146 9.150830 7.832910 31 32 33 34 35 31 C 0.000000 32 H 15.005947 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007326 5.504139 6.080853 0.000000 35 H 9.852654 7.880544 6.996257 4.191200 0.000000 36 H 8.645967 6.865238 4.864260 3.963092 5.178139 37 H 6.621977 9.745317 9.770929 5.004972 7.557752 38 H 4.582942 11.781756 11.257387 6.905429 8.589146 39 H 2.675683 14.045633 13.147814 9.024877 9.916992 40 H 2.676306 13.174992 11.220802 8.448553 7.758149 41 H 4.595894 10.705859 8.914691 6.105168 5.945709 42 H 11.092685 5.195692 2.573310 4.785260 6.272277 43 H 11.397113 4.810913 3.530609 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591432 2.279739 0.000000 39 H 8.314087 4.705929 2.453801 0.000000 40 H 6.590647 6.321160 4.956566 4.303187 0.000000 41 H 4.194745 4.776282 4.296264 4.955353 2.475341 42 H 2.491785 7.491343 8.824374 10.690124 8.997694 43 H 3.227626 6.971418 8.518977 10.597355 9.609564 41 42 43 41 H 0.000000 42 H 6.657697 0.000000 43 H 7.235449 1.775805 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): 0.3258610 0.0643691 0.0619615 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 2863.8724129845 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 = 2863.8382650047 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000005 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 3.11D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2673 2034. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2496 1744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001295 -0.000000261 -0.000000130 2 9 -0.000000314 -0.000001681 0.000000021 3 9 -0.000001175 0.000001155 0.000000048 4 8 0.000001086 0.000000633 -0.000000076 5 1 0.000001215 0.000000787 -0.000000128 6 7 0.000000036 0.000001986 0.000000020 7 7 0.000000851 0.000001406 -0.000000108 8 7 0.000000264 0.000001815 -0.000000023 9 7 0.000000117 -0.000000189 -0.000000013 10 7 -0.000000949 -0.000001978 0.000000088 11 6 0.000000725 0.000001620 -0.000000103 12 6 -0.000000223 0.000002129 -0.000000020 13 6 0.000000217 0.000001694 -0.000000001 14 6 0.000000352 0.000000928 -0.000000082 15 6 -0.000000371 0.000000160 0.000000090 16 6 0.000000002 -0.000000458 -0.000000049 17 6 -0.000000310 -0.000001056 0.000000058 18 6 -0.000001384 -0.000000798 0.000000102 19 6 -0.000001589 -0.000000123 0.000000143 20 6 -0.000000904 0.000000414 0.000000137 21 6 0.000000004 0.000000579 0.000000037 22 6 0.000000393 0.000000134 -0.000000027 23 6 0.000001167 -0.000000729 -0.000000103 24 6 0.000000504 -0.000000551 -0.000000074 25 6 0.000000167 -0.000000892 -0.000000001 26 6 0.000000598 -0.000001224 -0.000000061 27 6 0.000000329 -0.000001558 -0.000000058 28 6 -0.000000395 -0.000001435 0.000000023 29 6 -0.000000847 -0.000001071 0.000000081 30 6 -0.000000551 -0.000000802 0.000000064 31 6 -0.000000802 -0.000001670 0.000000156 32 1 0.000001060 0.000001436 -0.000000098 33 1 -0.000000725 0.000002376 0.000000052 34 1 0.000000611 -0.000000584 -0.000000079 35 1 -0.000001610 -0.000001357 0.000000207 36 1 -0.000000391 0.000000902 0.000000024 37 1 0.000001645 -0.000001062 -0.000000145 38 1 0.000001210 -0.000001269 -0.000000114 39 1 0.000000677 -0.000001777 -0.000000053 40 1 -0.000001449 -0.000001030 0.000000160 41 1 -0.000000919 -0.000000539 0.000000098 42 1 -0.000000300 0.000001904 0.000000015 43 1 0.000000685 0.000002037 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 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 0.000000226 RMS 0.000000059 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 25 41 DE= -1.46D-11 DEPred=-2.98D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00064 0.00177 0.00361 0.00922 0.01082 Eigenvalues --- 0.01223 0.01464 0.01566 0.01609 0.01802 Eigenvalues --- 0.01859 0.01887 0.01955 0.02017 0.02094 Eigenvalues --- 0.02104 0.02151 0.02160 0.02181 0.02190 Eigenvalues --- 0.02201 0.02212 0.02235 0.02240 0.02396 Eigenvalues --- 0.02445 0.02485 0.02554 0.02583 0.02724 Eigenvalues --- 0.02848 0.03495 0.04679 0.05231 0.05536 Eigenvalues --- 0.05791 0.05901 0.06683 0.07113 0.07375 Eigenvalues --- 0.07580 0.08264 0.09147 0.09820 0.12265 Eigenvalues --- 0.13053 0.14503 0.15710 0.15862 0.15966 Eigenvalues --- 0.15997 0.16002 0.16007 0.16038 0.16114 Eigenvalues --- 0.16551 0.17672 0.18698 0.19640 0.20984 Eigenvalues --- 0.21999 0.22306 0.22792 0.22935 0.23859 Eigenvalues --- 0.24035 0.24320 0.24497 0.24607 0.24984 Eigenvalues --- 0.25005 0.25400 0.26000 0.26343 0.27423 Eigenvalues --- 0.28732 0.29741 0.30717 0.31019 0.32186 Eigenvalues --- 0.32314 0.33226 0.34378 0.34799 0.34970 Eigenvalues --- 0.35042 0.35151 0.35228 0.35339 0.35412 Eigenvalues --- 0.35426 0.35453 0.35564 0.35706 0.35765 Eigenvalues --- 0.35974 0.36021 0.36502 0.40219 0.40882 Eigenvalues --- 0.42034 0.42550 0.44158 0.45819 0.46423 Eigenvalues --- 0.46626 0.47776 0.48150 0.48753 0.49201 Eigenvalues --- 0.50596 0.51160 0.51334 0.52588 0.53636 Eigenvalues --- 0.54651 0.56660 0.57520 0.58155 0.60900 Eigenvalues --- 0.64655 0.67357 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.75824484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33337 0.66663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.140402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241224 7.313456 2 9 0 -1.081511 8.017202 3.886923 3 9 0 3.942225 9.708327 4.065585 4 8 0 3.113870 5.632785 4.849591 5 1 0 3.282218 5.418407 3.910328 6 7 0 5.206611 7.486678 0.927441 7 7 0 4.349690 6.049024 2.434251 8 7 0 4.957412 7.084172 3.062049 9 7 0 2.067097 7.504719 8.473850 10 7 0 -0.540287 9.410985 15.373971 11 6 0 4.523239 6.339403 1.157376 12 6 0 5.457265 7.928532 2.149200 13 6 0 4.960819 7.154158 4.513299 14 6 0 3.562568 6.916584 5.053936 15 6 0 2.450204 8.030542 4.955522 16 6 0 1.092328 7.559635 4.617172 17 6 0 0.152963 8.435593 4.211318 18 6 0 0.395516 9.854181 4.353823 19 6 0 1.685220 10.264603 4.333253 20 6 0 2.693365 9.394643 4.472601 21 6 0 3.119378 7.537981 6.306970 22 6 0 2.338095 6.871791 7.369178 23 6 0 1.066701 5.465528 8.879426 24 6 0 1.345890 6.720252 9.346060 25 6 0 0.942435 7.281841 10.649984 26 6 0 0.409299 6.470502 11.659545 27 6 0 0.024214 7.012945 12.874884 28 6 0 0.174662 8.386437 13.099316 29 6 0 0.712816 9.206875 12.101844 30 6 0 1.092292 8.653146 10.889224 31 6 0 -0.220643 8.953028 14.357311 32 1 0 4.143902 5.700319 0.373415 33 1 0 5.982969 8.833391 2.414335 34 1 0 0.856068 6.508064 4.713152 35 1 0 -0.443269 10.491864 4.628144 36 1 0 3.765231 8.310260 6.711898 37 1 0 0.508591 4.673556 9.356818 38 1 0 0.301126 5.402507 11.506888 39 1 0 -0.386278 6.377525 13.651171 40 1 0 0.829992 10.270098 12.277862 41 1 0 1.509414 9.282307 10.112229 42 1 0 5.360588 8.120252 4.807241 43 1 0 5.603780 6.364133 4.909161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950730 5.303748 0.000000 4 O 2.854389 4.920711 4.232125 0.000000 5 H 3.745875 5.079018 4.343170 0.978015 0.000000 6 N 7.611268 6.969969 4.047510 4.816611 4.108363 7 N 5.598037 5.956670 4.027129 2.744881 1.927687 8 N 5.648620 6.166000 2.987286 2.949658 2.510105 9 N 2.566249 5.587153 5.273026 4.211309 5.162843 10 N 9.354095 11.583946 12.168028 11.763937 12.726638 11 C 6.850009 6.455901 4.488307 4.014733 3.157073 12 C 6.914227 6.766324 3.022507 4.249008 3.759406 13 C 4.685958 6.135711 2.785994 2.416379 2.488796 14 C 3.358841 4.913324 2.985767 1.375219 1.905510 15 C 3.723340 3.689864 2.415176 2.490163 2.933927 16 C 3.612160 2.338420 3.611515 2.802392 3.143263 17 C 4.722779 1.343208 3.999950 4.126754 4.357321 18 C 5.640166 2.402934 3.561390 5.045336 5.310916 19 C 5.841035 3.592328 2.339907 4.874565 5.120048 20 C 5.123995 4.060794 1.350449 3.804014 4.058738 21 C 2.868275 4.871730 3.226652 2.398699 3.203593 22 C 1.742231 5.013160 4.640355 2.912950 3.868764 23 C 1.714200 6.004243 7.031574 4.523101 5.440833 24 C 2.542478 6.113635 6.599467 4.952430 5.915348 25 C 3.988982 7.097613 7.631572 6.409296 7.373597 26 C 4.704868 8.064022 8.979605 7.375090 8.331322 27 C 6.080110 9.111235 10.010977 8.709543 9.670595 28 C 6.765950 9.304971 9.876751 9.180386 10.144141 29 C 6.299483 8.492341 8.675367 8.434118 9.383776 30 C 4.982981 7.359488 7.469778 7.048867 7.997768 31 C 8.196733 10.547316 11.127424 10.608474 11.571647 32 H 7.363197 6.709518 5.453157 4.593657 3.651264 33 H 7.417471 7.262339 2.767088 4.940251 4.603713 34 H 3.020741 2.591209 4.492816 2.425366 2.778144 35 H 6.284099 2.660960 4.490319 6.026021 6.335178 36 H 3.733028 5.617586 2.998148 3.325858 4.055232 37 H 2.445800 6.605161 8.070682 5.293646 6.157277 38 H 4.432134 8.173872 9.336524 7.230778 8.160569 39 H 6.776687 9.925343 11.032391 9.501236 10.452837 40 H 7.123160 8.895911 8.800175 9.049861 9.978374 41 H 4.920447 6.860598 6.531613 6.602170 7.519051 42 H 5.270043 6.508321 2.254726 3.352167 3.524775 43 H 4.698030 6.962092 3.828318 2.595779 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173443 6.618612 6.149665 0.000000 10 N 15.666270 14.235553 13.682915 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188467 14.596673 13 C 3.609621 2.432537 1.452941 4.917569 12.381826 14 C 4.478375 2.869663 2.437476 3.778644 11.382380 15 C 4.911110 3.727098 3.281303 3.577974 10.926698 16 C 5.526912 4.202081 4.193250 3.978336 11.036378 17 C 6.101118 5.144530 5.121513 4.764412 11.226611 18 C 6.363316 5.813730 5.491132 5.028796 11.068686 19 C 5.631751 5.336357 4.736913 4.990725 11.295087 20 C 4.746040 4.253404 3.529000 4.469230 11.370867 21 C 5.770486 4.327656 3.756837 2.409102 9.955490 22 C 7.078308 5.392305 5.045522 1.301668 8.877460 23 C 9.190101 7.256635 7.183280 2.307289 7.767120 24 C 9.293315 7.566138 7.257019 1.377054 6.865378 25 C 10.618522 8.979281 8.586960 2.459695 5.389598 26 C 11.799359 10.040437 9.745710 3.737185 4.831677 27 C 13.031618 11.342209 10.983317 4.876916 3.509229 28 C 13.201689 11.689223 11.194522 5.074807 2.595170 29 C 12.166370 10.800982 10.209817 4.230101 3.509806 30 C 10.840913 9.427547 8.869358 2.846605 4.832451 31 C 14.559075 13.095057 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147054 33 H 2.151098 3.228110 2.128630 7.336017 14.520284 34 H 5.849488 4.196367 4.458595 4.074650 11.136867 35 H 7.392393 6.893797 6.575133 5.478543 10.800486 36 H 6.017957 4.873709 4.030631 2.576243 9.735532 37 H 10.051838 8.035414 8.076336 3.350232 7.729780 38 H 11.846191 9.955982 9.788989 4.091121 5.632957 39 H 13.942881 12.180172 11.882083 5.839030 3.491938 40 H 12.479354 11.273970 10.588528 4.862947 3.493083 41 H 10.062498 8.801853 8.150186 2.480951 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171364 43 H 4.155953 2.792349 2.085203 5.149376 12.511798 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612673 1.517839 0.000000 15 C 4.645786 4.114397 2.695699 1.577320 0.000000 16 C 5.022977 5.027887 3.891069 2.589664 1.476503 17 C 5.728864 5.713586 4.984852 3.826591 2.448515 18 C 6.293570 5.847204 5.306369 4.376055 2.812374 19 C 5.792041 4.945265 4.520712 3.905516 2.442018 20 C 4.865557 3.897027 3.187911 2.689654 1.467348 21 C 5.470442 4.785948 2.599131 1.467190 1.586449 22 C 6.606419 6.172041 3.887731 2.619482 2.679740 23 C 8.505372 8.404724 6.089227 4.792628 4.887780 24 C 8.791764 8.376046 6.050749 4.834722 4.713087 25 C 10.189208 9.647033 7.336390 6.189852 5.938082 26 C 11.279948 10.865288 8.500150 7.333224 7.179342 27 C 12.569601 12.058054 9.711134 8.584665 8.344893 28 C 12.872854 12.166372 9.906840 8.852486 8.463222 29 C 11.938303 11.099508 8.935614 7.939744 7.447966 30 C 10.575144 9.796228 7.606897 6.570274 6.118855 31 C 14.267926 13.502822 11.268897 10.247564 9.817232 32 H 1.080241 3.137399 4.463143 4.870783 5.412417 33 H 3.151307 1.079551 2.875807 4.062017 4.425226 34 H 5.110785 5.455511 4.160092 2.758291 2.217646 35 H 7.345431 6.894355 6.352766 5.386154 3.812804 36 H 5.942353 4.881282 2.756781 2.175372 2.211876 37 H 9.280263 9.329202 7.031031 5.733476 5.866057 38 H 11.216791 10.978748 8.584364 7.387153 7.378719 39 H 13.423849 12.994152 10.615805 9.476098 9.294752 40 H 12.359435 11.379121 9.330662 8.420103 7.826708 41 H 9.896121 8.990443 6.912975 5.949657 5.389214 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904365 3.175878 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783700 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639094 3.741268 4.074186 3.658803 2.644539 22 C 3.098161 4.146367 4.664829 4.599376 3.857610 23 C 4.748973 5.607800 6.339703 6.639380 6.124057 24 C 4.809494 5.543558 5.970524 6.148642 5.720022 25 C 6.041065 6.588690 6.823321 7.024934 6.759419 26 C 7.158754 7.707358 8.051276 8.348517 8.088246 27 C 8.344432 8.780540 8.989937 9.289332 9.132098 28 C 8.571609 8.888160 8.870552 9.091378 9.043260 29 C 7.673184 7.947874 7.781485 7.900339 7.884363 30 C 6.366664 6.747155 6.681277 6.777103 6.654796 31 C 9.926517 10.166046 10.062877 10.287579 10.314744 32 H 5.547849 6.175664 6.866485 6.523659 5.705735 33 H 5.513013 6.113622 6.001938 4.919478 3.920837 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395121 4.393084 3.715354 2.709102 37 H 5.579825 6.384008 7.202889 7.607921 7.135648 38 H 7.262740 7.902335 8.425714 8.775918 8.434521 39 H 9.230212 9.676634 9.956858 10.306507 10.140678 40 H 8.130289 8.300175 7.946833 7.990510 8.072216 41 H 5.773838 6.113725 5.892966 5.864501 5.763658 42 H 4.309113 5.251088 5.278640 4.281500 2.974918 43 H 4.676289 5.872762 6.294033 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133198 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727399 6.620206 5.705432 4.229644 32 H 6.295533 7.319425 9.048564 9.453967 10.879269 33 H 5.003084 6.456272 8.792587 8.603294 9.779581 34 H 2.953568 3.063198 4.299894 4.663559 5.987669 35 H 4.923041 5.324864 6.754069 6.299593 6.963260 36 H 1.085130 2.130241 4.480261 3.914095 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288238 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889762 4.632821 3.404748 41 H 4.484936 3.744547 4.035294 2.679157 2.147676 42 H 2.758849 4.154232 6.485963 6.219219 7.372968 43 H 3.082863 4.119963 6.095537 6.159750 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228059 13.598480 12.713156 11.340801 33 H 11.050925 12.175544 12.169840 11.034574 9.786468 34 H 6.960848 8.219536 8.620925 7.867457 6.542251 35 H 8.144865 8.962709 8.750738 7.670979 6.703728 36 H 6.255094 7.325342 7.327830 6.258807 4.971139 37 H 2.922572 4.252546 5.282355 5.303570 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736010 9.783823 8.717441 7.449352 43 H 8.518311 9.747064 10.032131 9.150814 7.832896 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458595 4.166973 0.000000 34 H 10.007345 5.504146 6.080857 0.000000 35 H 9.852628 7.880594 6.996286 4.191200 0.000000 36 H 8.645963 6.865243 4.864265 3.963096 5.178117 37 H 6.621977 9.745320 9.770932 5.004977 7.557718 38 H 4.582942 11.781759 11.257390 6.905438 8.589109 39 H 2.675683 14.045639 13.147816 9.024891 9.916958 40 H 2.676306 13.175005 11.220805 8.448575 7.758129 41 H 4.595894 10.705871 8.914695 6.105188 5.945686 42 H 11.092678 5.195692 2.573310 4.785259 6.272270 43 H 11.397097 4.810913 3.530606 4.753936 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591432 2.279739 0.000000 39 H 8.314085 4.705929 2.453801 0.000000 40 H 6.590641 6.321161 4.956566 4.303187 0.000000 41 H 4.194739 4.776283 4.296264 4.955353 2.475341 42 H 2.491784 7.491345 8.824374 10.690121 8.997684 43 H 3.227621 6.971417 8.518971 10.597345 9.609546 41 42 43 41 H 0.000000 42 H 6.657688 0.000000 43 H 7.235433 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8719490259 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 = 2863.8378010603 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000010 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 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001332 -0.000000269 -0.000000110 2 9 -0.000000239 -0.000001680 0.000000022 3 9 -0.000001173 0.000001163 0.000000210 4 8 0.000001074 0.000000697 -0.000000126 5 1 0.000001232 0.000000767 -0.000000105 6 7 -0.000000028 0.000002077 -0.000000045 7 7 0.000000923 0.000001472 -0.000000064 8 7 0.000000291 0.000001746 -0.000000057 9 7 0.000000012 -0.000000117 -0.000000024 10 7 -0.000001048 -0.000001922 0.000000138 11 6 0.000000598 0.000001623 -0.000000058 12 6 -0.000000186 0.000002054 0.000000084 13 6 0.000000298 0.000001705 -0.000000094 14 6 0.000000412 0.000000718 -0.000000013 15 6 -0.000000307 0.000000484 -0.000000063 16 6 0.000000081 -0.000000549 0.000000111 17 6 -0.000000555 -0.000000851 0.000000071 18 6 -0.000001290 -0.000001099 0.000000071 19 6 -0.000001360 0.000000027 0.000000085 20 6 -0.000001152 0.000000297 0.000000100 21 6 0.000000062 0.000000525 -0.000000018 22 6 0.000000399 0.000000053 -0.000000002 23 6 0.000001231 -0.000000728 -0.000000102 24 6 0.000000490 -0.000000587 -0.000000059 25 6 0.000000195 -0.000000875 -0.000000014 26 6 0.000000650 -0.000001241 -0.000000021 27 6 0.000000348 -0.000001412 -0.000000008 28 6 -0.000000469 -0.000001401 0.000000123 29 6 -0.000000940 -0.000001137 0.000000161 30 6 -0.000000581 -0.000000784 0.000000066 31 6 -0.000000639 -0.000001816 -0.000000105 32 1 0.000001003 0.000001465 -0.000000121 33 1 -0.000000717 0.000002390 0.000000041 34 1 0.000000581 -0.000000621 -0.000000005 35 1 -0.000001671 -0.000001310 0.000000064 36 1 -0.000000403 0.000000913 0.000000020 37 1 0.000001651 -0.000001056 -0.000000142 38 1 0.000001254 -0.000001295 -0.000000110 39 1 0.000000706 -0.000001781 -0.000000070 40 1 -0.000001494 -0.000001032 0.000000126 41 1 -0.000000934 -0.000000532 0.000000082 42 1 -0.000000314 0.000001895 0.000000016 43 1 0.000000671 0.000002022 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 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 0.000000498 RMS 0.000000066 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 25 42 DE= 3.64D-11 DEPred=-1.14D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00109 0.00243 0.00271 0.00905 0.01076 Eigenvalues --- 0.01179 0.01450 0.01543 0.01576 0.01805 Eigenvalues --- 0.01857 0.01889 0.01957 0.02024 0.02098 Eigenvalues --- 0.02109 0.02145 0.02152 0.02161 0.02190 Eigenvalues --- 0.02201 0.02212 0.02232 0.02242 0.02384 Eigenvalues --- 0.02445 0.02484 0.02545 0.02593 0.02712 Eigenvalues --- 0.02807 0.03482 0.04665 0.05178 0.05509 Eigenvalues --- 0.05721 0.05878 0.06584 0.07063 0.07337 Eigenvalues --- 0.07562 0.08252 0.09137 0.09856 0.12288 Eigenvalues --- 0.13014 0.14610 0.15594 0.15862 0.15964 Eigenvalues --- 0.15997 0.16003 0.16007 0.16038 0.16114 Eigenvalues --- 0.16542 0.17654 0.18651 0.19586 0.20974 Eigenvalues --- 0.21972 0.22220 0.22778 0.22925 0.23818 Eigenvalues --- 0.24034 0.24301 0.24531 0.24595 0.24967 Eigenvalues --- 0.24999 0.25384 0.25995 0.26403 0.27408 Eigenvalues --- 0.28597 0.29774 0.30614 0.30919 0.32078 Eigenvalues --- 0.32308 0.33160 0.34380 0.34775 0.34968 Eigenvalues --- 0.35017 0.35144 0.35226 0.35336 0.35409 Eigenvalues --- 0.35426 0.35460 0.35561 0.35672 0.35766 Eigenvalues --- 0.35975 0.36024 0.36564 0.40274 0.40532 Eigenvalues --- 0.41977 0.42548 0.43619 0.45827 0.46457 Eigenvalues --- 0.46640 0.47787 0.48283 0.48651 0.49136 Eigenvalues --- 0.50453 0.51209 0.51305 0.52618 0.53469 Eigenvalues --- 0.54568 0.56674 0.57287 0.58238 0.60854 Eigenvalues --- 0.64686 0.67318 1.28283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.60009447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61811 0.38189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59878 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 -0.00000 0.00000 0.00001 0.00002 2.98072 R22 2.77259 0.00000 -0.00000 -0.00000 -0.00000 2.77258 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00001 2.79018 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54548 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73294 R29 2.55791 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 -0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 -0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 -0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 -0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 -0.00000 -0.00000 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0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000370 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.913102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726924 5.241230 7.313463 2 9 0 -1.081482 8.017124 3.886811 3 9 0 3.942232 9.708337 4.065654 4 8 0 3.113888 5.632784 4.849613 5 1 0 3.282233 5.418408 3.910349 6 7 0 5.206573 7.486722 0.927456 7 7 0 4.349682 6.049048 2.434265 8 7 0 4.957407 7.084194 3.062064 9 7 0 2.067096 7.504721 8.473863 10 7 0 -0.540245 9.410981 15.374000 11 6 0 4.523211 6.339441 1.157390 12 6 0 5.457241 7.928566 2.149215 13 6 0 4.960822 7.154170 4.513314 14 6 0 3.562574 6.916586 5.053954 15 6 0 2.450195 8.030538 4.955527 16 6 0 1.092336 7.559607 4.617154 17 6 0 0.152975 8.435541 4.211235 18 6 0 0.395504 9.854134 4.353698 19 6 0 1.685203 10.264584 4.333177 20 6 0 2.693351 9.394634 4.472597 21 6 0 3.119367 7.537988 6.306978 22 6 0 2.338089 6.871795 7.369188 23 6 0 1.066694 5.465533 8.879434 24 6 0 1.345887 6.720254 9.346071 25 6 0 0.942439 7.281841 10.650000 26 6 0 0.409233 6.470515 11.659534 27 6 0 0.024158 7.012956 12.874876 28 6 0 0.174686 8.386434 13.099339 29 6 0 0.712908 9.206860 12.101894 30 6 0 1.092374 8.653132 10.889270 31 6 0 -0.220609 8.953024 14.357338 32 1 0 4.143867 5.700361 0.373428 33 1 0 5.982942 8.833426 2.414353 34 1 0 0.856081 6.508038 4.713163 35 1 0 -0.443306 10.491815 4.627948 36 1 0 3.765210 8.310276 6.711906 37 1 0 0.508585 4.673559 9.356826 38 1 0 0.300993 5.402530 11.506852 39 1 0 -0.386390 6.377546 13.651142 40 1 0 0.830146 10.270072 12.277936 41 1 0 1.509548 9.282285 10.112295 42 1 0 5.360589 8.120263 4.807261 43 1 0 5.603786 6.364144 4.909169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228257 0.000000 3 F 5.950705 5.303761 0.000000 4 O 2.854390 4.920690 4.232124 0.000000 5 H 3.745873 5.078965 4.343179 0.978015 0.000000 6 N 7.611260 6.969845 4.047520 4.816610 4.108364 7 N 5.598036 5.956572 4.027138 2.744880 1.927687 8 N 5.648622 6.165935 2.987290 2.949658 2.510107 9 N 2.566249 5.587230 5.272984 4.211307 5.162840 10 N 9.354097 11.584096 12.167979 11.763936 12.726637 11 C 6.850002 6.455768 4.488318 4.014731 3.157073 12 C 6.914224 6.766239 3.022512 4.249007 3.759407 13 C 4.685965 6.135686 2.785982 2.416377 2.488795 14 C 3.358840 4.913315 2.985757 1.375217 1.905509 15 C 3.723335 3.689861 2.415172 2.490166 2.933924 16 C 3.612154 2.338420 3.611523 2.802383 3.143240 17 C 4.722791 1.343208 3.999958 4.126738 4.357279 18 C 5.640193 2.402931 3.561390 5.045328 5.310879 19 C 5.841055 3.592334 2.339905 4.874567 5.120030 20 C 5.123989 4.060794 1.350450 3.804012 4.058729 21 C 2.868276 4.871747 3.226616 2.398697 3.203589 22 C 1.742231 5.013202 4.640321 2.912949 3.868761 23 C 1.714200 6.004295 7.031542 4.523100 5.440831 24 C 2.542478 6.113715 6.599428 4.952430 5.915346 25 C 3.988983 7.097719 7.631529 6.409295 7.373596 26 C 4.704868 8.064084 8.979564 7.375092 8.331322 27 C 6.080111 9.111318 10.010933 8.709544 9.670594 28 C 6.765952 9.305107 9.876704 9.180386 10.144140 29 C 6.299486 8.492520 8.675319 8.434116 9.383774 30 C 4.982984 7.359660 7.469731 7.048864 7.997767 31 C 8.196735 10.547461 11.127376 10.608473 11.571646 32 H 7.363186 6.709361 5.453169 4.593653 3.651262 33 H 7.417469 7.262271 2.767086 4.940250 4.603714 34 H 3.020717 2.591206 4.492828 2.425361 2.778132 35 H 6.284149 2.660949 4.490318 6.026022 6.335144 36 H 3.733031 5.617608 2.998093 3.325856 4.055230 37 H 2.445799 6.605210 8.070651 5.293646 6.157275 38 H 4.432134 8.173883 9.336489 7.230784 8.160571 39 H 6.776687 9.925398 11.032348 9.501238 10.452837 40 H 7.123163 8.896127 8.800124 9.049856 9.978371 41 H 4.920451 6.860811 6.531565 6.602165 7.519049 42 H 5.270048 6.508314 2.254705 3.352165 3.524775 43 H 4.698045 6.962066 3.828303 2.595771 2.698456 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186473 1.354617 0.000000 9 N 8.173426 6.618605 6.149660 0.000000 10 N 15.666248 14.235545 13.682905 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805201 15.400810 12 C 1.323162 2.200120 1.340183 7.188456 14.596655 13 C 3.609621 2.432537 1.452941 4.917569 12.381819 14 C 4.478367 2.869658 2.437474 3.778642 11.382376 15 C 4.911080 3.727079 3.281293 3.577979 10.926707 16 C 5.526855 4.202035 4.193221 3.978363 11.036424 17 C 6.101009 5.144445 5.121455 4.764481 11.226725 18 C 6.363187 5.813641 5.491070 5.028889 11.068834 19 C 5.631651 5.336296 4.736869 4.990788 11.295177 20 C 4.745992 4.253372 3.528979 4.469239 11.370884 21 C 5.770469 4.327647 3.756833 2.409102 9.955488 22 C 7.078294 5.392299 5.045519 1.301667 8.877459 23 C 9.190090 7.256632 7.183280 2.307288 7.767123 24 C 9.293302 7.566133 7.257016 1.377054 6.865379 25 C 10.618506 8.979275 8.586956 2.459695 5.389598 26 C 11.799349 10.040436 9.745716 3.737190 4.831677 27 C 13.031605 11.342207 10.983320 4.876920 3.509229 28 C 13.201670 11.689216 11.194514 5.074807 2.595170 29 C 12.166345 10.800970 10.209800 4.230096 3.509806 30 C 10.840890 9.427536 8.869341 2.846599 4.832451 31 C 14.559054 13.095049 12.565333 6.476608 1.159954 32 H 2.151133 2.100236 3.131389 8.554866 16.147036 33 H 2.151098 3.228110 2.128630 7.336006 14.520262 34 H 5.849460 4.196343 4.458583 4.074653 11.136887 35 H 7.392250 6.893704 6.575073 5.478678 10.800705 36 H 6.017942 4.873702 4.030628 2.576238 9.735521 37 H 10.051828 8.035412 8.076336 3.350232 7.729786 38 H 11.846189 9.955989 9.789006 4.091130 5.632956 39 H 13.942872 12.180173 11.882091 5.839035 3.491939 40 H 12.479324 11.273954 10.588503 4.862940 3.493083 41 H 10.062470 8.801837 8.150160 2.480938 5.648341 42 H 3.934206 3.308017 2.069229 4.966887 12.171351 43 H 4.155959 2.792349 2.085204 5.149383 12.511796 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054520 3.612669 1.517839 0.000000 15 C 4.645756 4.114379 2.695705 1.577328 0.000000 16 C 5.022915 5.027848 3.891060 2.589662 1.476500 17 C 5.728749 5.713509 4.984833 3.826587 2.448513 18 C 6.293443 5.847114 5.306356 4.376058 2.812376 19 C 5.791948 4.945194 4.520708 3.905525 2.442026 20 C 4.865510 3.896992 3.187909 2.689656 1.467346 21 C 5.470425 4.785938 2.599135 1.467189 1.586448 22 C 6.606406 6.172033 3.887735 2.619481 2.679741 23 C 8.505363 8.404718 6.089231 4.792627 4.887778 24 C 8.791752 8.376037 6.050751 4.834720 4.713090 25 C 10.189194 9.647022 7.336389 6.189850 5.938088 26 C 11.279939 10.865287 8.500165 7.333227 7.179339 27 C 12.569590 12.058049 9.711144 8.584667 8.344892 28 C 12.872839 12.166357 9.906836 8.852483 8.463231 29 C 11.938286 11.099484 8.935595 7.939736 7.447983 30 C 10.575127 9.796205 7.606878 6.570266 6.118873 31 C 14.267910 13.502805 11.268891 10.247561 9.817241 32 H 1.080241 3.137398 4.463142 4.870773 5.412382 33 H 3.151306 1.079551 2.875808 4.062013 4.425212 34 H 5.110753 5.455493 4.160088 2.758289 2.217644 35 H 7.345289 6.894260 6.352764 5.386169 3.812812 36 H 5.942340 4.881273 2.756787 2.175370 2.211874 37 H 9.280255 9.329197 7.031035 5.733474 5.866054 38 H 11.216786 10.978758 8.584394 7.387163 7.378710 39 H 13.423840 12.994153 10.615824 9.476102 9.294746 40 H 12.359415 11.379088 9.330631 8.420091 7.826732 41 H 9.896102 8.990411 6.912941 5.949644 5.389244 42 H 4.146575 2.666701 1.086073 2.177740 2.915549 43 H 3.904369 3.175883 1.092815 2.119599 3.567094 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446210 0.000000 19 C 2.783709 2.389140 1.353593 0.000000 20 C 2.439564 2.727944 2.346354 1.338884 0.000000 21 C 2.639097 3.741286 4.074220 3.658830 2.644538 22 C 3.098173 4.146407 4.664886 4.599417 3.857612 23 C 4.748982 5.607844 6.339764 6.639420 6.124057 24 C 4.809518 5.543626 5.970614 6.148700 5.720028 25 C 6.041097 6.588776 6.823434 7.025005 6.759430 26 C 7.158761 7.707409 8.051355 8.348566 8.088247 27 C 8.344448 8.780605 8.990032 9.289390 9.132102 28 C 8.571650 8.888266 8.870690 9.091463 9.043275 29 C 7.673248 7.948016 7.781661 7.900449 7.884389 30 C 6.366729 6.747294 6.681448 6.777210 6.654822 31 C 9.926561 10.166157 10.063022 10.287667 10.314761 32 H 5.547779 6.175531 6.866338 6.523555 5.705684 33 H 5.512983 6.113560 6.001864 4.919417 3.920808 34 H 1.082050 2.112240 3.396720 3.865678 3.430142 35 H 3.310009 2.181161 1.088785 2.160804 3.326643 36 H 3.477894 4.395143 4.393127 3.715386 2.709100 37 H 5.579832 6.384048 7.202946 7.607958 7.135646 38 H 7.262723 7.902348 8.425754 8.775945 8.434514 39 H 9.230213 9.676678 9.956932 10.306552 10.140676 40 H 8.130372 8.300345 7.947041 7.990641 8.072251 41 H 5.773930 6.113900 5.893178 5.864637 5.763698 42 H 4.309114 5.251084 5.278645 4.281510 2.974925 43 H 4.676279 5.872745 6.294028 5.558821 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721078 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270233 2.794429 29 C 6.492859 5.521978 4.950449 3.765426 2.422061 30 C 5.133191 4.137142 3.768407 2.486313 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295514 7.319409 9.048551 9.453952 10.879253 33 H 5.003075 6.456264 8.792581 8.603285 9.779569 34 H 2.953559 3.063190 4.299882 4.663559 5.987676 35 H 4.923096 5.324950 6.754165 6.299728 6.963428 36 H 1.085130 2.130240 4.480260 3.914093 4.953210 37 H 4.931806 3.482819 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220322 6.865130 5.070741 4.653156 3.404466 40 H 6.953930 6.157758 5.889768 4.632821 3.404748 41 H 4.484922 3.744540 4.035302 2.679158 2.147676 42 H 2.758853 4.154233 6.485964 6.219217 7.372964 43 H 3.082875 4.119974 6.095549 6.159759 7.451675 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912884 13.228043 13.598463 12.713140 11.340785 33 H 11.050926 12.175540 12.169822 11.034544 9.786439 34 H 6.960830 8.219526 8.620941 7.867496 6.542291 35 H 8.144991 8.962857 8.750943 7.671232 6.703971 36 H 6.255103 7.325347 7.327821 6.258784 4.971114 37 H 2.922565 4.252544 5.282361 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613434 9.736018 9.783813 8.717414 7.449325 43 H 8.518341 9.747087 10.032132 9.150793 7.832874 31 32 33 34 35 31 C 0.000000 32 H 15.005939 0.000000 33 H 13.458575 4.166973 0.000000 34 H 10.007364 5.504106 6.080844 0.000000 35 H 9.852842 7.880427 6.996208 4.191199 0.000000 36 H 8.645953 6.865227 4.864256 3.963088 5.178185 37 H 6.621983 9.745308 9.770927 5.004964 7.557809 38 H 4.582940 11.781745 11.257404 6.905395 8.589187 39 H 2.675683 14.045622 13.147820 9.024867 9.917080 40 H 2.676306 13.174988 11.220764 8.448631 7.758425 41 H 4.595894 10.705856 8.914654 6.105251 5.945979 42 H 11.092666 5.195691 2.573312 4.785261 6.272289 43 H 11.397095 4.810916 3.530612 4.753928 7.326942 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591456 2.279717 0.000000 39 H 8.314097 4.705922 2.453799 0.000000 40 H 6.590606 6.321174 4.956566 4.303187 0.000000 41 H 4.194694 4.776297 4.296265 4.955353 2.475340 42 H 2.491789 7.491345 8.824405 10.690139 8.997643 43 H 3.227639 6.971428 8.519023 10.597381 9.609508 41 42 43 41 H 0.000000 42 H 6.657643 0.000000 43 H 7.235390 1.775805 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): 0.3258602 0.0643688 0.0619616 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 2863.8720687573 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 = 2863.8379207841 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000051 -0.000032 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 3.22D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3068. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2327 1625. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001272 -0.000000261 -0.000000051 2 9 -0.000000259 -0.000001699 0.000000029 3 9 -0.000001252 0.000001139 0.000000047 4 8 0.000000970 0.000000458 -0.000000083 5 1 0.000001247 0.000000639 -0.000000197 6 7 0.000000067 0.000001917 -0.000000054 7 7 0.000000961 0.000001595 -0.000000304 8 7 0.000000177 0.000002003 -0.000000022 9 7 0.000000008 -0.000000268 -0.000000108 10 7 -0.000000949 -0.000002044 -0.000000005 11 6 0.000000465 0.000001226 -0.000000066 12 6 -0.000000163 0.000002210 0.000000507 13 6 0.000000299 0.000001570 0.000000097 14 6 0.000000140 0.000001518 -0.000000258 15 6 -0.000000344 -0.000000094 -0.000000052 16 6 -0.000000028 -0.000000357 -0.000000033 17 6 -0.000000420 -0.000001144 -0.000000026 18 6 -0.000001337 -0.000000815 0.000000263 19 6 -0.000001485 -0.000000376 0.000000071 20 6 -0.000000940 0.000000873 -0.000000033 21 6 0.000000167 0.000000271 0.000000685 22 6 0.000000536 0.000000353 -0.000000267 23 6 0.000001159 -0.000000640 -0.000000131 24 6 0.000000499 -0.000000603 -0.000000019 25 6 0.000000194 -0.000000876 0.000000055 26 6 0.000000638 -0.000001171 -0.000000137 27 6 0.000000384 -0.000001383 -0.000000030 28 6 -0.000000390 -0.000001613 -0.000000063 29 6 -0.000000926 -0.000001091 0.000000131 30 6 -0.000000592 -0.000000912 0.000000016 31 6 -0.000000823 -0.000001508 0.000000319 32 1 0.000001079 0.000001439 -0.000000209 33 1 -0.000000710 0.000002432 0.000000017 34 1 0.000000597 -0.000000636 -0.000000120 35 1 -0.000001584 -0.000001254 0.000000280 36 1 -0.000000334 0.000000988 -0.000000084 37 1 0.000001628 -0.000001108 -0.000000102 38 1 0.000001272 -0.000001342 -0.000000109 39 1 0.000000705 -0.000001811 -0.000000031 40 1 -0.000001488 -0.000001002 0.000000137 41 1 -0.000000938 -0.000000509 0.000000060 42 1 -0.000000265 0.000001874 -0.000000002 43 1 0.000000761 0.000002014 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 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 0.000000339 RMS 0.000000083 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 25 43 DE= -2.27D-12 DEPred=-3.91D-11 R= 5.81D-02 Trust test= 5.81D-02 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00131 0.00176 0.00282 0.00888 0.01082 Eigenvalues --- 0.01236 0.01445 0.01551 0.01574 0.01801 Eigenvalues --- 0.01857 0.01888 0.01960 0.02023 0.02095 Eigenvalues --- 0.02104 0.02151 0.02161 0.02171 0.02191 Eigenvalues --- 0.02201 0.02212 0.02232 0.02238 0.02398 Eigenvalues --- 0.02444 0.02488 0.02552 0.02579 0.02707 Eigenvalues --- 0.02801 0.03487 0.04568 0.05176 0.05487 Eigenvalues --- 0.05721 0.05882 0.06644 0.06998 0.07339 Eigenvalues --- 0.07585 0.08275 0.09161 0.10112 0.12376 Eigenvalues --- 0.13006 0.14256 0.15699 0.15863 0.15963 Eigenvalues --- 0.15997 0.16002 0.16006 0.16038 0.16113 Eigenvalues --- 0.16544 0.17609 0.18632 0.19574 0.20990 Eigenvalues --- 0.21987 0.22378 0.22732 0.22931 0.23814 Eigenvalues --- 0.24072 0.24302 0.24496 0.24631 0.24968 Eigenvalues --- 0.24998 0.25380 0.26006 0.26338 0.27413 Eigenvalues --- 0.28687 0.29724 0.30643 0.30984 0.32047 Eigenvalues --- 0.32339 0.33205 0.34368 0.34765 0.34977 Eigenvalues --- 0.35054 0.35171 0.35222 0.35338 0.35415 Eigenvalues --- 0.35427 0.35465 0.35560 0.35729 0.35768 Eigenvalues --- 0.35974 0.36033 0.36607 0.40231 0.41099 Eigenvalues --- 0.42032 0.42546 0.43395 0.45827 0.46433 Eigenvalues --- 0.46627 0.47743 0.48089 0.48656 0.49102 Eigenvalues --- 0.50432 0.51197 0.51388 0.52633 0.53567 Eigenvalues --- 0.54563 0.56676 0.57441 0.58267 0.60868 Eigenvalues --- 0.64735 0.67447 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.94378051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57360 0.42640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59878 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00162 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 -3.13890 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 0.000335 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.260852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726954 5.241214 7.313469 2 9 0 -1.081490 8.017200 3.886901 3 9 0 3.942252 9.708326 4.065635 4 8 0 3.113869 5.632781 4.849594 5 1 0 3.282213 5.418405 3.910330 6 7 0 5.206567 7.486702 0.927439 7 7 0 4.349671 6.049031 2.434246 8 7 0 4.957401 7.084173 3.062046 9 7 0 2.067105 7.504714 8.473856 10 7 0 -0.540313 9.410993 15.373960 11 6 0 4.523200 6.339424 1.157371 12 6 0 5.457238 7.928544 2.149198 13 6 0 4.960823 7.154145 4.513296 14 6 0 3.562575 6.916576 5.053942 15 6 0 2.450213 8.030542 4.955535 16 6 0 1.092339 7.559637 4.617182 17 6 0 0.152981 8.435592 4.211304 18 6 0 0.395536 9.854180 4.353790 19 6 0 1.685241 10.264606 4.333239 20 6 0 2.693380 9.394641 4.472615 21 6 0 3.119391 7.537973 6.306978 22 6 0 2.338108 6.871783 7.369187 23 6 0 1.066717 5.465520 8.879436 24 6 0 1.345899 6.720246 9.346067 25 6 0 0.942439 7.281839 10.649989 26 6 0 0.409306 6.470500 11.659552 27 6 0 0.024214 7.012946 12.874887 28 6 0 0.174652 8.386440 13.099313 29 6 0 0.712801 9.206878 12.101838 30 6 0 1.092285 8.653145 10.889223 31 6 0 -0.220662 8.953034 14.357304 32 1 0 4.143854 5.700347 0.373408 33 1 0 5.982943 8.833402 2.414336 34 1 0 0.856072 6.508069 4.713175 35 1 0 -0.443254 10.491869 4.628082 36 1 0 3.765248 8.310248 6.711905 37 1 0 0.508609 4.673548 9.356830 38 1 0 0.301141 5.402503 11.506899 39 1 0 -0.386276 6.377527 13.651176 40 1 0 0.829969 10.270102 12.277852 41 1 0 1.509404 9.282307 10.112225 42 1 0 5.360603 8.120233 4.807243 43 1 0 5.603780 6.364110 4.909145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228272 0.000000 3 F 5.950719 5.303757 0.000000 4 O 2.854389 4.920698 4.232124 0.000000 5 H 3.745875 5.078995 4.343178 0.978015 0.000000 6 N 7.611261 6.969900 4.047515 4.816608 4.108361 7 N 5.598038 5.956628 4.027141 2.744882 1.927688 8 N 5.648618 6.165966 2.987289 2.949657 2.510104 9 N 2.566249 5.587169 5.272997 4.211309 5.162843 10 N 9.354094 11.583957 12.167991 11.763937 12.726637 11 C 6.850007 6.455837 4.488319 4.014731 3.157072 12 C 6.914221 6.766272 3.022505 4.249005 3.759404 13 C 4.685955 6.135698 2.785988 2.416378 2.488793 14 C 3.358839 4.913319 2.985762 1.375218 1.905510 15 C 3.723346 3.689862 2.415174 2.490165 2.933929 16 C 3.612171 2.338420 3.611520 2.802387 3.143257 17 C 4.722803 1.343208 3.999956 4.126745 4.357304 18 C 5.640197 2.402933 3.561391 5.045331 5.310900 19 C 5.841060 3.592332 2.339906 4.874567 5.120043 20 C 5.124001 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871739 3.226632 2.398698 3.203592 22 C 1.742231 5.013177 4.640335 2.912950 3.868764 23 C 1.714200 6.004271 7.031556 4.523100 5.440833 24 C 2.542478 6.113657 6.599441 4.952430 5.915347 25 C 3.988982 7.097633 7.631542 6.409296 7.373597 26 C 4.704868 8.064047 8.979576 7.375090 8.331323 27 C 6.080110 9.111257 10.010945 8.709544 9.670595 28 C 6.765950 9.304985 9.876716 9.180386 10.144140 29 C 6.299483 8.492350 8.675331 8.434118 9.383774 30 C 4.982981 7.359499 7.469743 7.048866 7.997767 31 C 8.196733 10.547329 11.127388 10.608474 11.571646 32 H 7.363195 6.709446 5.453172 4.593656 3.651264 33 H 7.417463 7.262290 2.767075 4.940247 4.603710 34 H 3.020742 2.591207 4.492824 2.425363 2.778145 35 H 6.284146 2.660955 4.490318 6.026021 6.335165 36 H 3.733027 5.617597 2.998115 3.325857 4.055231 37 H 2.445800 6.605191 8.070666 5.293646 6.157277 38 H 4.432134 8.173902 9.336498 7.230779 8.160570 39 H 6.776687 9.925367 11.032360 9.501237 10.452837 40 H 7.123159 8.895914 8.800136 9.049860 9.978371 41 H 4.920446 6.860603 6.531576 6.602168 7.519048 42 H 5.270039 6.508318 2.254716 3.352166 3.524774 43 H 4.698026 6.962078 3.828311 2.595775 2.698456 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173430 6.618611 6.149663 0.000000 10 N 15.666254 14.235552 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090686 7.805207 15.400815 12 C 1.323162 2.200120 1.340183 7.188458 14.596664 13 C 3.609621 2.432537 1.452941 4.917574 12.381837 14 C 4.478369 2.869663 2.437474 3.778643 11.382380 15 C 4.911091 3.727094 3.281297 3.577967 10.926686 16 C 5.526879 4.202065 4.193235 3.978332 11.036365 17 C 6.101057 5.144494 5.121482 4.764427 11.226618 18 C 6.363242 5.813690 5.491098 5.028825 11.068712 19 C 5.631692 5.336332 4.736889 4.990746 11.295100 20 C 4.746011 4.253394 3.528988 4.469225 11.370856 21 C 5.770475 4.327655 3.756834 2.409102 9.955491 22 C 7.078298 5.392305 5.045520 1.301667 8.877460 23 C 9.190093 7.256635 7.183279 2.307289 7.767119 24 C 9.293304 7.566138 7.257018 1.377054 6.865378 25 C 10.618509 8.979280 8.586959 2.459695 5.389597 26 C 11.799349 10.040437 9.745710 3.737185 4.831677 27 C 13.031606 11.342209 10.983318 4.876916 3.509229 28 C 13.201675 11.689222 11.194522 5.074807 2.595170 29 C 12.166353 10.800980 10.209816 4.230101 3.509806 30 C 10.840897 9.427545 8.869357 2.846606 4.832451 31 C 14.559060 13.095056 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554875 16.147039 33 H 2.151098 3.228110 2.128630 7.336006 14.520274 34 H 5.849473 4.196364 4.458590 4.074632 11.136840 35 H 7.392311 6.893755 6.575100 5.478593 10.800538 36 H 6.017946 4.873707 4.030628 2.576247 9.735538 37 H 10.051830 8.035415 8.076335 3.350232 7.729779 38 H 11.846183 9.955984 9.788989 4.091120 5.632957 39 H 13.942871 12.180173 11.882084 5.839030 3.491938 40 H 12.479335 11.273967 10.588528 4.862948 3.493083 41 H 10.062480 8.801849 8.150184 2.480951 5.648341 42 H 3.934206 3.308017 2.069228 4.966894 12.171375 43 H 4.155956 2.792345 2.085203 5.149390 12.511824 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054525 3.612667 1.517839 0.000000 15 C 4.645773 4.114381 2.695702 1.577325 0.000000 16 C 5.022949 5.027860 3.891065 2.589662 1.476501 17 C 5.728808 5.713538 4.984842 3.826588 2.448514 18 C 6.293506 5.847147 5.306362 4.376056 2.812374 19 C 5.791995 4.945218 4.520711 3.905521 2.442023 20 C 4.865536 3.897001 3.187911 2.689655 1.467347 21 C 5.470434 4.785939 2.599133 1.467189 1.586450 22 C 6.606412 6.172033 3.887733 2.619481 2.679739 23 C 8.505367 8.404717 6.089227 4.792627 4.887780 24 C 8.791757 8.376037 6.050753 4.834721 4.713083 25 C 10.189199 9.647024 7.336396 6.189851 5.938075 26 C 11.279942 10.865281 8.500155 7.333223 7.179336 27 C 12.569594 12.058046 9.711140 8.584664 8.344885 28 C 12.872844 12.166363 9.906849 8.852486 8.463211 29 C 11.938291 11.099498 8.935624 7.939744 7.447953 30 C 10.575132 9.796218 7.606906 6.570274 6.118843 31 C 14.267915 13.502813 11.268907 10.247564 9.817220 32 H 1.080241 3.137399 4.463142 4.870780 5.412404 33 H 3.151307 1.079551 2.875808 4.062010 4.425208 34 H 5.110774 5.455498 4.160090 2.758289 2.217645 35 H 7.345359 6.894295 6.352765 5.386162 3.812808 36 H 5.942347 4.881272 2.756783 2.175371 2.211874 37 H 9.280259 9.329196 7.031031 5.733475 5.866058 38 H 11.216787 10.978742 8.584367 7.387152 7.378717 39 H 13.423843 12.994145 10.615811 9.476097 9.294745 40 H 12.359421 11.379110 9.330673 8.420103 7.826694 41 H 9.896107 8.990431 6.912985 5.949656 5.389200 42 H 4.146576 2.666699 1.086073 2.177740 2.915545 43 H 3.904365 3.175883 1.092815 2.119600 3.567091 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446211 0.000000 19 C 2.783705 2.389138 1.353592 0.000000 20 C 2.439564 2.727945 2.346355 1.338883 0.000000 21 C 2.639095 3.741278 4.074205 3.658820 2.644540 22 C 3.098163 4.146384 4.664857 4.599398 3.857610 23 C 4.748978 5.607825 6.339739 6.639406 6.124059 24 C 4.809493 5.543578 5.970557 6.148665 5.720019 25 C 6.041059 6.588706 6.823354 7.024955 6.759413 26 C 7.158752 7.707379 8.051312 8.348540 8.088241 27 C 8.344427 8.780557 8.989971 9.289352 9.132091 28 C 8.571598 8.888171 8.870581 9.091394 9.043250 29 C 7.673170 7.947881 7.781511 7.900353 7.884351 30 C 6.366652 6.747164 6.681304 6.777118 6.654785 31 C 9.926505 10.166055 10.062905 10.287593 10.314733 32 H 5.547821 6.175603 6.866415 6.523610 5.705715 33 H 5.512986 6.113576 6.001882 4.919429 3.920807 34 H 1.082050 2.112240 3.396721 3.865675 3.430142 35 H 3.310008 2.181164 1.088785 2.160804 3.326643 36 H 3.477891 4.395133 4.393108 3.715373 2.709101 37 H 5.579831 6.384034 7.202926 7.607948 7.135650 38 H 7.262742 7.902359 8.425752 8.775943 8.434519 39 H 9.230208 9.676653 9.956894 10.306528 10.140672 40 H 8.130272 8.300177 7.946853 7.990519 8.072202 41 H 5.773823 6.113728 5.892988 5.864513 5.763646 42 H 4.309114 5.251087 5.278644 4.281507 2.974924 43 H 4.676284 5.872753 6.294030 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270231 2.794428 29 C 6.492867 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400060 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295526 7.319419 9.048559 9.453959 10.879259 33 H 5.003073 6.456262 8.792578 8.603284 9.779571 34 H 2.953561 3.063187 4.299885 4.663543 5.987648 35 H 4.923072 5.324909 6.754125 6.299650 6.963318 36 H 1.085130 2.130242 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288238 4.840318 2.737451 2.738095 2.162743 39 H 8.220315 6.865125 5.070744 4.653155 3.404466 40 H 6.953942 6.157763 5.889761 4.632820 3.404748 41 H 4.484937 3.744547 4.035294 2.679157 2.147676 42 H 2.758851 4.154233 6.485962 6.219222 7.372974 43 H 3.082869 4.119970 6.095541 6.159761 7.451686 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912893 13.228051 13.598467 12.713141 11.340786 33 H 11.050916 12.175535 12.169830 11.034563 9.786457 34 H 6.960830 8.219515 8.620900 7.867429 6.542225 35 H 8.144927 8.962769 8.750794 7.671030 6.703780 36 H 6.255096 7.325345 7.327835 6.258815 4.971146 37 H 2.922572 4.252546 5.282354 5.303569 4.304196 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613424 9.736016 9.783832 8.717452 7.449362 43 H 8.518326 9.747082 10.032154 9.150839 7.832918 31 32 33 34 35 31 C 0.000000 32 H 15.005942 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007319 5.504135 6.080843 0.000000 35 H 9.852681 7.880513 6.996227 4.191200 0.000000 36 H 8.645969 6.865236 4.864253 3.963090 5.178154 37 H 6.621977 9.745317 9.770924 5.004971 7.557775 38 H 4.582942 11.781755 11.257382 6.905426 8.589173 39 H 2.675683 14.045632 13.147808 9.024873 9.917020 40 H 2.676306 13.174987 11.220793 8.448545 7.758173 41 H 4.595894 10.705854 8.914683 6.105160 5.945733 42 H 11.092688 5.195692 2.573310 4.785261 6.272281 43 H 11.397121 4.810911 3.530614 4.753931 7.326938 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591433 2.279740 0.000000 39 H 8.314087 4.705929 2.453801 0.000000 40 H 6.590649 6.321160 4.956566 4.303187 0.000000 41 H 4.194748 4.776282 4.296264 4.955353 2.475341 42 H 2.491786 7.491343 8.824374 10.690125 8.997698 43 H 3.227630 6.971419 8.518980 10.597361 9.609573 41 42 43 41 H 0.000000 42 H 6.657700 0.000000 43 H 7.235457 1.775805 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): 0.3258612 0.0643691 0.0619615 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 2863.8726484014 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 = 2863.8385004128 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000037 0.000032 -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 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1910 68. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001298 -0.000000314 -0.000000116 2 9 -0.000000190 -0.000001629 0.000000072 3 9 -0.000001165 0.000001138 0.000000032 4 8 0.000001110 0.000000649 -0.000000095 5 1 0.000001198 0.000000820 -0.000000112 6 7 0.000000082 0.000002070 -0.000000039 7 7 0.000000808 0.000001449 -0.000000044 8 7 0.000000304 0.000001721 -0.000000063 9 7 0.000000085 -0.000000113 0.000000081 10 7 -0.000000967 -0.000001953 0.000000104 11 6 0.000000746 0.000001642 -0.000000020 12 6 -0.000000257 0.000002081 -0.000000091 13 6 0.000000233 0.000001731 -0.000000103 14 6 0.000000373 0.000000796 0.000000020 15 6 -0.000000254 0.000000253 0.000000009 16 6 0.000000026 -0.000000503 -0.000000008 17 6 -0.000000600 -0.000001011 0.000000022 18 6 -0.000001319 -0.000000773 0.000000149 19 6 -0.000001544 -0.000000117 0.000000146 20 6 -0.000000985 0.000000367 0.000000150 21 6 0.000000030 0.000000630 -0.000000049 22 6 0.000000362 0.000000057 -0.000000050 23 6 0.000001189 -0.000000711 -0.000000124 24 6 0.000000498 -0.000000587 -0.000000026 25 6 0.000000179 -0.000000888 -0.000000042 26 6 0.000000649 -0.000001244 -0.000000055 27 6 0.000000315 -0.000001628 -0.000000049 28 6 -0.000000408 -0.000001404 0.000000032 29 6 -0.000000829 -0.000001032 0.000000029 30 6 -0.000000582 -0.000000804 0.000000050 31 6 -0.000000797 -0.000001702 0.000000160 32 1 0.000001051 0.000001445 -0.000000081 33 1 -0.000000711 0.000002347 0.000000057 34 1 0.000000613 -0.000000639 -0.000000057 35 1 -0.000001630 -0.000001380 0.000000142 36 1 -0.000000408 0.000000903 0.000000054 37 1 0.000001653 -0.000001033 -0.000000159 38 1 0.000001197 -0.000001249 -0.000000110 39 1 0.000000668 -0.000001769 -0.000000060 40 1 -0.000001445 -0.000001028 0.000000169 41 1 -0.000000913 -0.000000543 0.000000117 42 1 -0.000000307 0.000001904 0.000000033 43 1 0.000000644 0.000002051 -0.000000073 ------------------------------------------------------------------- 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 0.000000231 RMS 0.000000050 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 25 44 DE= -8.19D-12 DEPred=-3.26D-11 R= 2.51D-01 Trust test= 2.51D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00084 0.00175 0.00311 0.00914 0.01084 Eigenvalues --- 0.01221 0.01464 0.01558 0.01606 0.01803 Eigenvalues --- 0.01859 0.01888 0.01955 0.02024 0.02095 Eigenvalues --- 0.02104 0.02151 0.02161 0.02172 0.02191 Eigenvalues --- 0.02201 0.02212 0.02235 0.02245 0.02398 Eigenvalues --- 0.02444 0.02488 0.02548 0.02588 0.02718 Eigenvalues --- 0.02817 0.03509 0.04753 0.05234 0.05471 Eigenvalues --- 0.05773 0.05880 0.06663 0.07075 0.07401 Eigenvalues --- 0.07652 0.08272 0.09162 0.10005 0.12345 Eigenvalues --- 0.13036 0.14677 0.15678 0.15863 0.15965 Eigenvalues --- 0.15997 0.16002 0.16007 0.16044 0.16120 Eigenvalues --- 0.16552 0.17660 0.18620 0.19657 0.21015 Eigenvalues --- 0.21992 0.22327 0.22827 0.22934 0.23848 Eigenvalues --- 0.24052 0.24323 0.24513 0.24614 0.24979 Eigenvalues --- 0.24999 0.25335 0.25996 0.26436 0.27526 Eigenvalues --- 0.28630 0.29766 0.30686 0.31091 0.32220 Eigenvalues --- 0.32275 0.33203 0.34383 0.34797 0.34971 Eigenvalues --- 0.35033 0.35160 0.35225 0.35336 0.35411 Eigenvalues --- 0.35427 0.35463 0.35561 0.35720 0.35773 Eigenvalues --- 0.35975 0.36034 0.36529 0.40276 0.40551 Eigenvalues --- 0.42008 0.42550 0.44092 0.45825 0.46414 Eigenvalues --- 0.46650 0.47799 0.48333 0.48726 0.49198 Eigenvalues --- 0.50533 0.51208 0.51367 0.52642 0.53549 Eigenvalues --- 0.54614 0.56690 0.57517 0.58187 0.60952 Eigenvalues --- 0.64688 0.67348 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.87277382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42878 0.57122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00001 -0.00001 2.98071 R22 2.77259 -0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77288 -0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 -0.00000 0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73294 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 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0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000261 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.078282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726912 5.241236 7.313451 2 9 0 -1.081507 8.017154 3.886864 3 9 0 3.942210 9.708333 4.065592 4 8 0 3.113881 5.632787 4.849603 5 1 0 3.282233 5.418407 3.910341 6 7 0 5.206615 7.486690 0.927454 7 7 0 4.349703 6.049032 2.434265 8 7 0 4.957417 7.084185 3.062062 9 7 0 2.067090 7.504724 8.473854 10 7 0 -0.540240 9.410975 15.373998 11 6 0 4.523251 6.339410 1.157390 12 6 0 5.457265 7.928547 2.149212 13 6 0 4.960818 7.154174 4.513312 14 6 0 3.562567 6.916591 5.053943 15 6 0 2.450192 8.030539 4.955515 16 6 0 1.092326 7.559616 4.617151 17 6 0 0.152958 8.435560 4.211274 18 6 0 0.395494 9.854152 4.353766 19 6 0 1.685194 10.264589 4.333214 20 6 0 2.693346 9.394639 4.472587 21 6 0 3.119361 7.537992 6.306970 22 6 0 2.338081 6.871800 7.369178 23 6 0 1.066683 5.465538 8.879422 24 6 0 1.345880 6.720257 9.346062 25 6 0 0.942435 7.281843 10.649991 26 6 0 0.409253 6.470511 11.659534 27 6 0 0.024179 7.012951 12.874878 28 6 0 0.174687 8.386433 13.099333 29 6 0 0.712886 9.206864 12.101880 30 6 0 1.092350 8.653137 10.889255 31 6 0 -0.220606 8.953021 14.357334 32 1 0 4.143921 5.700322 0.373428 33 1 0 5.982962 8.833410 2.414347 34 1 0 0.856073 6.508044 4.713138 35 1 0 -0.443302 10.491829 4.628064 36 1 0 3.765204 8.310279 6.711898 37 1 0 0.508572 4.673565 9.356813 38 1 0 0.301031 5.402524 11.506857 39 1 0 -0.386350 6.377537 13.651150 40 1 0 0.830107 10.270079 12.277917 41 1 0 1.509506 9.282294 10.112274 42 1 0 5.360579 8.120271 4.807253 43 1 0 5.603783 6.364154 4.909178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228234 0.000000 3 F 5.950722 5.303750 0.000000 4 O 2.854390 4.920706 4.232124 0.000000 5 H 3.745873 5.079002 4.343172 0.978015 0.000000 6 N 7.611265 6.969934 4.047509 4.816611 4.108364 7 N 5.598037 5.956643 4.027129 2.744882 1.927688 8 N 5.648622 6.165982 2.987285 2.949659 2.510107 9 N 2.566249 5.587193 5.273021 4.211308 5.162842 10 N 9.354096 11.584039 12.168025 11.763936 12.726638 11 C 6.850007 6.455863 4.488306 4.014733 3.157074 12 C 6.914227 6.766301 3.022506 4.249009 3.759407 13 C 4.685964 6.135704 2.785991 2.416379 2.488797 14 C 3.358842 4.913322 2.985764 1.375219 1.905510 15 C 3.723333 3.689864 2.415176 2.490163 2.933924 16 C 3.612148 2.338420 3.611516 2.802390 3.143254 17 C 4.722768 1.343208 3.999951 4.126750 4.357308 18 C 5.640159 2.402934 3.561390 5.045335 5.310906 19 C 5.841029 3.592329 2.339906 4.874565 5.120042 20 C 5.123988 4.060794 1.350449 3.804013 4.058735 21 C 2.868276 4.871735 3.226645 2.398698 3.203591 22 C 1.742231 5.013175 4.640348 2.912949 3.868763 23 C 1.714200 6.004257 7.031567 4.523101 5.440832 24 C 2.542478 6.113672 6.599461 4.952430 5.915347 25 C 3.988983 7.097670 7.631567 6.409295 7.373597 26 C 4.704868 8.064047 8.979601 7.375090 8.331322 27 C 6.080110 9.111276 10.010972 8.709543 9.670595 28 C 6.765952 9.305051 9.876748 9.180386 10.144141 29 C 6.299485 8.492452 8.675364 8.434117 9.383777 30 C 4.982983 7.359593 7.469774 7.048865 7.997769 31 C 8.196735 10.547404 11.127421 10.608473 11.571648 32 H 7.363192 6.709474 5.453156 4.593657 3.651265 33 H 7.417472 7.262321 2.767087 4.940252 4.603714 34 H 3.020727 2.591208 4.492817 2.425364 2.778136 35 H 6.284096 2.660959 4.490318 6.026020 6.335168 36 H 3.733032 5.617592 2.998136 3.325857 4.055232 37 H 2.445799 6.605171 8.070674 5.293646 6.157276 38 H 4.432134 8.173861 9.336521 7.230780 8.160569 39 H 6.776687 9.925365 11.032387 9.501236 10.452836 40 H 7.123162 8.896050 8.800172 9.049858 9.978374 41 H 4.920449 6.860733 6.531610 6.602168 7.519053 42 H 5.270048 6.508320 2.254722 3.352167 3.524776 43 H 4.698042 6.962085 3.828315 2.595777 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618610 6.149662 0.000000 10 N 15.666265 14.235551 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400825 12 C 1.323162 2.200120 1.340183 7.188464 14.596665 13 C 3.609621 2.432537 1.452941 4.917565 12.381813 14 C 4.478372 2.869661 2.437475 3.778643 11.382377 15 C 4.911101 3.727092 3.281300 3.577983 10.926714 16 C 5.526894 4.202067 4.193241 3.978359 11.036420 17 C 6.101088 5.144507 5.121498 4.764447 11.226681 18 C 6.363283 5.813707 5.491117 5.028834 11.068763 19 C 5.631725 5.336341 4.736902 4.990751 11.295137 20 C 4.746026 4.253395 3.528994 4.469240 11.370888 21 C 5.770481 4.327654 3.756837 2.409101 9.955488 22 C 7.078304 5.392304 5.045521 1.301668 8.877460 23 C 9.190098 7.256635 7.183281 2.307288 7.767122 24 C 9.293312 7.566137 7.257017 1.377054 6.865379 25 C 10.618518 8.979280 8.586957 2.459695 5.389598 26 C 11.799358 10.040437 9.745713 3.737188 4.831678 27 C 13.031616 11.342209 10.983318 4.876919 3.509229 28 C 13.201685 11.689221 11.194516 5.074807 2.595170 29 C 12.166364 10.800978 10.209806 4.230097 3.509806 30 C 10.840907 9.427544 8.869347 2.846601 4.832451 31 C 14.559071 13.095055 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147055 33 H 2.151098 3.228110 2.128630 7.336013 14.520272 34 H 5.849476 4.196356 4.458589 4.074668 11.136905 35 H 7.392357 6.893773 6.575118 5.478592 10.800590 36 H 6.017953 4.873707 4.030631 2.576238 9.735520 37 H 10.051835 8.035414 8.076337 3.350232 7.729785 38 H 11.846193 9.955986 9.788999 4.091127 5.632956 39 H 13.942880 12.180173 11.882087 5.839033 3.491939 40 H 12.479346 11.273965 10.588512 4.862942 3.493083 41 H 10.062491 8.801848 8.150170 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171347 43 H 4.155955 2.792349 2.085203 5.149370 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612672 1.517839 0.000000 15 C 4.645777 4.114392 2.695701 1.577322 0.000000 16 C 5.022958 5.027875 3.891067 2.589664 1.476503 17 C 5.728832 5.713566 4.984847 3.826590 2.448515 18 C 6.293537 5.847182 5.306366 4.376055 2.812375 19 C 5.792017 4.945247 4.520711 3.905517 2.442019 20 C 4.865543 3.897018 3.187911 2.689654 1.467348 21 C 5.470437 4.785946 2.599132 1.467190 1.586449 22 C 6.606415 6.172039 3.887732 2.619482 2.679742 23 C 8.505370 8.404723 6.089229 4.792629 4.887779 24 C 8.791762 8.376043 6.050747 4.834721 4.713093 25 C 10.189206 9.647029 7.336385 6.189851 5.938093 26 C 11.279947 10.865289 8.500155 7.333226 7.179345 27 C 12.569600 12.058053 9.711135 8.584666 8.344899 28 C 12.872853 12.166366 9.906830 8.852484 8.463237 29 C 11.938302 11.099497 8.935594 7.939739 7.447987 30 C 10.575142 9.796217 7.606878 6.570269 6.118876 31 C 14.267925 13.502815 11.268886 10.247562 9.817247 32 H 1.080241 3.137399 4.463143 4.870780 5.412406 33 H 3.151307 1.079551 2.875807 4.062016 4.425223 34 H 5.110771 5.455503 4.160090 2.758291 2.217646 35 H 7.345395 6.894332 6.352766 5.386157 3.812806 36 H 5.942350 4.881279 2.756783 2.175372 2.211875 37 H 9.280261 9.329201 7.031033 5.733476 5.866054 38 H 11.216791 10.978756 8.584380 7.387160 7.378716 39 H 13.423847 12.994154 10.615811 9.476101 9.294754 40 H 12.359433 11.379104 9.330634 8.420096 7.826735 41 H 9.896119 8.990427 6.912947 5.949649 5.389244 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904366 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658808 2.644539 22 C 3.098168 4.146380 4.664845 4.599386 3.857611 23 C 4.748976 5.607811 6.339716 6.639387 6.124056 24 C 4.809512 5.543589 5.970557 6.148664 5.720029 25 C 6.041092 6.588735 6.823370 7.024966 6.759431 26 C 7.158763 7.707378 8.051301 8.348533 8.088251 27 C 8.344449 8.780572 8.989975 9.289356 9.132106 28 C 8.571645 8.888222 8.870620 9.091422 9.043278 29 C 7.673237 7.947962 7.781580 7.900401 7.884389 30 C 6.366717 6.747239 6.681367 6.777162 6.654821 31 C 9.926557 10.166113 10.062951 10.287627 10.314764 32 H 5.547827 6.175627 6.866447 6.523632 5.705721 33 H 5.513005 6.113606 6.001921 4.919464 3.920830 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715360 2.709101 37 H 5.579826 6.384015 7.202899 7.607926 7.135645 38 H 7.262730 7.902328 8.425713 8.775919 8.434519 39 H 9.230218 9.676651 9.956881 10.306522 10.140682 40 H 8.130357 8.300284 7.946952 7.990589 8.072250 41 H 5.773910 6.113836 5.893086 5.864581 5.763694 42 H 4.309114 5.251088 5.278642 4.281503 2.974920 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295528 7.319421 9.048561 9.453965 10.879268 33 H 5.003082 6.456270 8.792586 8.603291 9.779576 34 H 2.953569 3.063203 4.299896 4.663575 5.987692 35 H 4.923053 5.324886 6.754088 6.299637 6.963325 36 H 1.085130 2.130240 4.480261 3.914092 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035299 2.679158 2.147676 42 H 2.758851 4.154231 6.485964 6.219215 7.372961 43 H 3.082867 4.119965 6.095542 6.159747 7.451661 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228057 13.598480 12.713159 11.340803 33 H 11.050928 12.175544 12.169831 11.034558 9.786453 34 H 6.960853 8.219549 8.620958 7.867506 6.542300 35 H 8.144901 8.962760 8.750829 7.671104 6.703844 36 H 6.255099 7.325343 7.327820 6.258788 4.971118 37 H 2.922568 4.252545 5.282359 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736010 9.783810 8.717415 7.449328 43 H 8.518319 9.747065 10.032115 9.150783 7.832866 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007381 5.504129 6.080852 0.000000 35 H 9.852726 7.880551 6.996268 4.191200 0.000000 36 H 8.645953 6.865238 4.864263 3.963097 5.178132 37 H 6.621982 9.745317 9.770931 5.004977 7.557733 38 H 4.582941 11.781754 11.257401 6.905424 8.589113 39 H 2.675684 14.045635 13.147820 9.024894 9.916991 40 H 2.676307 13.175010 11.220781 8.448637 7.758285 41 H 4.595894 10.705876 8.914672 6.105253 5.945838 42 H 11.092662 5.195692 2.573310 4.785260 6.272275 43 H 11.397078 4.810914 3.530607 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591447 2.279724 0.000000 39 H 8.314091 4.705925 2.453799 0.000000 40 H 6.590613 6.321170 4.956566 4.303187 0.000000 41 H 4.194704 4.776292 4.296265 4.955353 2.475340 42 H 2.491786 7.491346 8.824392 10.690128 8.997648 43 H 3.227627 6.971422 8.518995 10.597355 9.609502 41 42 43 41 H 0.000000 42 H 6.657651 0.000000 43 H 7.235389 1.775805 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): 0.3258598 0.0643688 0.0619615 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 2863.8715227186 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 = 2863.8373747623 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000006 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3306 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001296 -0.000000248 -0.000000127 2 9 -0.000000224 -0.000001674 0.000000029 3 9 -0.000001212 0.000001175 0.000000175 4 8 0.000001098 0.000000741 -0.000000108 5 1 0.000001260 0.000000705 -0.000000156 6 7 0.000000091 0.000001967 -0.000000019 7 7 0.000000864 0.000001472 -0.000000097 8 7 0.000000214 0.000001792 0.000000042 9 7 -0.000000019 -0.000000157 -0.000000047 10 7 -0.000001007 -0.000001980 0.000000060 11 6 0.000000673 0.000001631 -0.000000057 12 6 -0.000000252 0.000002082 -0.000000018 13 6 0.000000259 0.000001658 -0.000000028 14 6 0.000000290 0.000000780 -0.000000046 15 6 -0.000000194 0.000000485 -0.000000131 16 6 0.000000075 -0.000000486 0.000000067 17 6 -0.000000592 -0.000000845 0.000000069 18 6 -0.000001284 -0.000001104 0.000000177 19 6 -0.000001312 -0.000000069 0.000000138 20 6 -0.000001215 0.000000370 -0.000000008 21 6 0.000000140 0.000000444 0.000000076 22 6 0.000000422 0.000000100 -0.000000025 23 6 0.000001240 -0.000000700 -0.000000109 24 6 0.000000489 -0.000000590 -0.000000006 25 6 0.000000188 -0.000000858 -0.000000003 26 6 0.000000677 -0.000001200 -0.000000072 27 6 0.000000346 -0.000001481 -0.000000023 28 6 -0.000000432 -0.000001503 -0.000000005 29 6 -0.000000882 -0.000001090 0.000000067 30 6 -0.000000617 -0.000000846 0.000000050 31 6 -0.000000723 -0.000001653 0.000000183 32 1 0.000001031 0.000001464 -0.000000118 33 1 -0.000000739 0.000002418 0.000000046 34 1 0.000000579 -0.000000658 -0.000000020 35 1 -0.000001650 -0.000001312 0.000000131 36 1 -0.000000400 0.000000920 0.000000001 37 1 0.000001628 -0.000001061 -0.000000130 38 1 0.000001261 -0.000001309 -0.000000108 39 1 0.000000713 -0.000001780 -0.000000043 40 1 -0.000001509 -0.000001010 0.000000145 41 1 -0.000000948 -0.000000525 0.000000085 42 1 -0.000000318 0.000001922 0.000000008 43 1 0.000000694 0.000002016 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 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 0.000000137 RMS 0.000000032 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 25 45 DE= -4.91D-11 DEPred=-4.08D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00162 0.00173 0.00286 0.00892 0.01080 Eigenvalues --- 0.01208 0.01438 0.01537 0.01585 0.01802 Eigenvalues --- 0.01862 0.01887 0.01961 0.02026 0.02094 Eigenvalues --- 0.02104 0.02146 0.02151 0.02161 0.02191 Eigenvalues --- 0.02201 0.02212 0.02234 0.02241 0.02396 Eigenvalues --- 0.02446 0.02491 0.02551 0.02585 0.02727 Eigenvalues --- 0.02805 0.03502 0.04656 0.05193 0.05486 Eigenvalues --- 0.05687 0.05866 0.06593 0.06967 0.07371 Eigenvalues --- 0.07594 0.08265 0.09156 0.09957 0.12339 Eigenvalues --- 0.13016 0.14606 0.15605 0.15863 0.15965 Eigenvalues --- 0.15997 0.16002 0.16007 0.16044 0.16121 Eigenvalues --- 0.16558 0.17639 0.18563 0.19641 0.20994 Eigenvalues --- 0.21971 0.22242 0.22769 0.22942 0.23831 Eigenvalues --- 0.24067 0.24307 0.24526 0.24614 0.24977 Eigenvalues --- 0.24997 0.25355 0.26006 0.26453 0.27548 Eigenvalues --- 0.28630 0.29800 0.30599 0.30982 0.32042 Eigenvalues --- 0.32301 0.33185 0.34391 0.34748 0.34971 Eigenvalues --- 0.35030 0.35157 0.35234 0.35336 0.35410 Eigenvalues --- 0.35427 0.35470 0.35559 0.35715 0.35771 Eigenvalues --- 0.35975 0.36042 0.36605 0.40187 0.40650 Eigenvalues --- 0.42007 0.42547 0.43553 0.45825 0.46432 Eigenvalues --- 0.46644 0.47796 0.48332 0.48693 0.49106 Eigenvalues --- 0.50484 0.51217 0.51352 0.52630 0.53519 Eigenvalues --- 0.54573 0.56683 0.57359 0.58290 0.60840 Eigenvalues --- 0.64739 0.67393 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.10726039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64386 0.35614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 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-0.00162 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 -3.13890 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 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.778962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726925 5.241230 7.313455 2 9 0 -1.081503 8.017172 3.886882 3 9 0 3.942224 9.708332 4.065607 4 8 0 3.113877 5.632786 4.849599 5 1 0 3.282229 5.418405 3.910337 6 7 0 5.206598 7.486692 0.927448 7 7 0 4.349698 6.049027 2.434259 8 7 0 4.957412 7.084180 3.062056 9 7 0 2.067096 7.504721 8.473854 10 7 0 -0.540264 9.410980 15.373986 11 6 0 4.523238 6.339409 1.157384 12 6 0 5.457252 7.928547 2.149206 13 6 0 4.960820 7.154165 4.513306 14 6 0 3.562570 6.916587 5.053942 15 6 0 2.450199 8.030540 4.955521 16 6 0 1.092330 7.559624 4.617163 17 6 0 0.152965 8.435573 4.211288 18 6 0 0.395508 9.854163 4.353778 19 6 0 1.685210 10.264596 4.333224 20 6 0 2.693357 9.394640 4.472597 21 6 0 3.119372 7.537986 6.306972 22 6 0 2.338090 6.871795 7.369180 23 6 0 1.066693 5.465533 8.879425 24 6 0 1.345886 6.720254 9.346062 25 6 0 0.942436 7.281842 10.649990 26 6 0 0.409271 6.470508 11.659539 27 6 0 0.024191 7.012949 12.874880 28 6 0 0.174675 8.386435 13.099326 29 6 0 0.712857 9.206869 12.101866 30 6 0 1.092327 8.653140 10.889244 31 6 0 -0.220624 8.953024 14.357324 32 1 0 4.143905 5.700322 0.373423 33 1 0 5.982948 8.833411 2.414340 34 1 0 0.856072 6.508053 4.713152 35 1 0 -0.443286 10.491845 4.628074 36 1 0 3.765219 8.310269 6.711900 37 1 0 0.508581 4.673561 9.356817 38 1 0 0.301068 5.402517 11.506870 39 1 0 -0.386324 6.377533 13.651158 40 1 0 0.830060 10.270086 12.277895 41 1 0 1.509470 9.282298 10.112257 42 1 0 5.360587 8.120260 4.807248 43 1 0 5.603782 6.364141 4.909167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950720 5.303753 0.000000 4 O 2.854390 4.920705 4.232125 0.000000 5 H 3.745874 5.079006 4.343175 0.978015 0.000000 6 N 7.611263 6.969926 4.047514 4.816609 4.108361 7 N 5.598038 5.956648 4.027138 2.744882 1.927688 8 N 5.648621 6.165980 2.987289 2.949658 2.510105 9 N 2.566249 5.587181 5.273012 4.211308 5.162843 10 N 9.354096 11.584005 12.168013 11.763937 12.726639 11 C 6.850006 6.455864 4.488316 4.014732 3.157072 12 C 6.914224 6.766291 3.022505 4.249006 3.759404 13 C 4.685961 6.135703 2.785990 2.416378 2.488795 14 C 3.358841 4.913322 2.985764 1.375219 1.905510 15 C 3.723337 3.689863 2.415175 2.490164 2.933928 16 C 3.612154 2.338420 3.611518 2.802389 3.143259 17 C 4.722777 1.343208 3.999953 4.126749 4.357312 18 C 5.640169 2.402933 3.561390 5.045334 5.310908 19 C 5.841038 3.592330 2.339906 4.874567 5.120046 20 C 5.123991 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871735 3.226640 2.398698 3.203592 22 C 1.742231 5.013173 4.640343 2.912950 3.868764 23 C 1.714200 6.004256 7.031563 4.523100 5.440833 24 C 2.542478 6.113662 6.599454 4.952430 5.915348 25 C 3.988982 7.097652 7.631558 6.409296 7.373597 26 C 4.704867 8.064042 8.979592 7.375090 8.331322 27 C 6.080110 9.111264 10.010962 8.709543 9.670595 28 C 6.765951 9.305023 9.876736 9.180386 10.144141 29 C 6.299484 8.492412 8.675352 8.434117 9.383777 30 C 4.982982 7.359555 7.469763 7.048866 7.997769 31 C 8.196734 10.547373 11.127409 10.608474 11.571648 32 H 7.363193 6.709477 5.453168 4.593656 3.651264 33 H 7.417467 7.262306 2.767078 4.940248 4.603710 34 H 3.020729 2.591208 4.492820 2.425365 2.778144 35 H 6.284110 2.660956 4.490318 6.026021 6.335171 36 H 3.733030 5.617592 2.998129 3.325857 4.055232 37 H 2.445800 6.605171 8.070671 5.293646 6.157277 38 H 4.432134 8.173869 9.336512 7.230780 8.160569 39 H 6.776686 9.925360 11.032377 9.501236 10.452837 40 H 7.123161 8.895998 8.800159 9.049859 9.978374 41 H 4.920448 6.860683 6.531598 6.602169 7.519052 42 H 5.270046 6.508319 2.254719 3.352167 3.524774 43 H 4.698037 6.962084 3.828313 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618612 6.149663 0.000000 10 N 15.666262 14.235553 13.682911 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400823 12 C 1.323162 2.200120 1.340183 7.188461 14.596664 13 C 3.609621 2.432537 1.452941 4.917568 12.381821 14 C 4.478371 2.869664 2.437475 3.778643 11.382378 15 C 4.911097 3.727097 3.281299 3.577978 10.926705 16 C 5.526890 4.202073 4.193241 3.978348 11.036400 17 C 6.101081 5.144511 5.121495 4.764437 11.226656 18 C 6.363272 5.813710 5.491113 5.028828 11.068742 19 C 5.631717 5.336346 4.736900 4.990748 11.295123 20 C 4.746022 4.253400 3.528994 4.469235 11.370877 21 C 5.770479 4.327656 3.756836 2.409101 9.955489 22 C 7.078301 5.392305 5.045520 1.301668 8.877460 23 C 9.190095 7.256635 7.183280 2.307288 7.767121 24 C 9.293309 7.566139 7.257018 1.377054 6.865379 25 C 10.618515 8.979281 8.586958 2.459695 5.389598 26 C 11.799354 10.040438 9.745712 3.737187 4.831678 27 C 13.031612 11.342210 10.983318 4.876918 3.509229 28 C 13.201682 11.689223 11.194518 5.074807 2.595170 29 C 12.166361 10.800981 10.209810 4.230099 3.509806 30 C 10.840904 9.427546 8.869351 2.846603 4.832451 31 C 14.559067 13.095057 12.565338 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147052 33 H 2.151098 3.228110 2.128630 7.336009 14.520271 34 H 5.849476 4.196365 4.458591 4.074654 11.136880 35 H 7.392345 6.893775 6.575114 5.478590 10.800569 36 H 6.017951 4.873709 4.030630 2.576241 9.735527 37 H 10.051832 8.035414 8.076336 3.350232 7.729782 38 H 11.846189 9.955985 9.788995 4.091124 5.632956 39 H 13.942877 12.180174 11.882085 5.839032 3.491938 40 H 12.479344 11.273968 10.588518 4.862944 3.493083 41 H 10.062488 8.801851 8.150176 2.480946 5.648341 42 H 3.934206 3.308017 2.069228 4.966888 12.171357 43 H 4.155956 2.792346 2.085203 5.149376 12.511793 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645778 4.114386 2.695701 1.577323 0.000000 16 C 5.022960 5.027869 3.891067 2.589664 1.476502 17 C 5.728832 5.713556 4.984846 3.826590 2.448514 18 C 6.293535 5.847169 5.306365 4.376055 2.812374 19 C 5.792016 4.945236 4.520711 3.905519 2.442021 20 C 4.865546 3.897011 3.187911 2.689655 1.467348 21 C 5.470437 4.785942 2.599132 1.467190 1.586450 22 C 6.606415 6.172036 3.887732 2.619481 2.679741 23 C 8.505368 8.404719 6.089229 4.792628 4.887779 24 C 8.791761 8.376040 6.050749 4.834721 4.713090 25 C 10.189204 9.647026 7.336388 6.189851 5.938087 26 C 11.279946 10.865286 8.500155 7.333225 7.179342 27 C 12.569598 12.058050 9.711136 8.584665 8.344894 28 C 12.872851 12.166364 9.906837 8.852485 8.463228 29 C 11.938300 11.099497 8.935604 7.939741 7.447976 30 C 10.575140 9.796217 7.606888 6.570271 6.118865 31 C 14.267923 13.502814 11.268893 10.247563 9.817239 32 H 1.080241 3.137399 4.463142 4.870781 5.412410 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110776 5.455500 4.160091 2.758291 2.217645 35 H 7.345391 6.894319 6.352766 5.386159 3.812807 36 H 5.942350 4.881277 2.756783 2.175371 2.211875 37 H 9.280260 9.329198 7.031033 5.733475 5.866055 38 H 11.216789 10.978750 8.584375 7.387156 7.378716 39 H 13.423846 12.994150 10.615811 9.476099 9.294751 40 H 12.359431 11.379106 9.330647 8.420099 7.826722 41 H 9.896117 8.990429 6.912960 5.949652 5.389230 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639095 3.741274 4.074197 3.658812 2.644539 22 C 3.098165 4.146379 4.664847 4.599389 3.857610 23 C 4.748974 5.607811 6.339720 6.639391 6.124056 24 C 4.809503 5.543581 5.970553 6.148662 5.720025 25 C 6.041078 6.588721 6.823360 7.024960 6.759424 26 C 7.158757 7.707374 8.051302 8.348534 8.088247 27 C 8.344439 8.780563 8.989970 9.289353 9.132101 28 C 8.571628 8.888201 8.870604 9.091411 9.043268 29 C 7.673213 7.947931 7.781553 7.900383 7.884376 30 C 6.366693 6.747209 6.681342 6.777145 6.654808 31 C 9.926538 10.166090 10.062932 10.287614 10.314753 32 H 5.547832 6.175630 6.866447 6.523634 5.705725 33 H 5.512994 6.113591 6.001902 4.919446 3.920817 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393097 3.715364 2.709100 37 H 5.579825 6.384017 7.202904 7.607931 7.135646 38 H 7.262732 7.902335 8.425723 8.775925 8.434518 39 H 9.230213 9.676648 9.956882 10.306522 10.140678 40 H 8.130326 8.300244 7.946915 7.990563 8.072233 41 H 5.773878 6.113795 5.893048 5.864555 5.763677 42 H 4.309114 5.251087 5.278642 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409644 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829840 7.727399 6.620208 5.705432 4.229644 32 H 6.295529 7.319422 9.048560 9.453964 10.879266 33 H 5.003077 6.456265 8.792582 8.603287 9.779573 34 H 2.953566 3.063196 4.299889 4.663561 5.987675 35 H 4.923059 5.324892 6.754097 6.299639 6.963319 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737447 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219218 7.372966 43 H 3.082867 4.119966 6.095542 6.159751 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912896 13.228056 13.598478 12.713156 11.340800 33 H 11.050922 12.175539 12.169829 11.034558 9.786452 34 H 6.960843 8.219535 8.620936 7.867478 6.542272 35 H 8.144907 8.962760 8.750814 7.671075 6.703819 36 H 6.255098 7.325344 7.327826 6.258797 4.971128 37 H 2.922569 4.252545 5.282357 5.303574 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736012 9.783817 8.717428 7.449340 43 H 8.518320 9.747070 10.032127 9.150801 7.832883 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007358 5.504137 6.080845 0.000000 35 H 9.852708 7.880549 6.996249 4.191200 0.000000 36 H 8.645958 6.865239 4.864258 3.963094 5.178138 37 H 6.621980 9.745316 9.770927 5.004971 7.557743 38 H 4.582941 11.781754 11.257392 6.905422 8.589130 39 H 2.675683 14.045634 13.147815 9.024884 9.916998 40 H 2.676306 13.175005 11.220784 8.448603 7.758243 41 H 4.595894 10.705871 8.914674 6.105219 5.945798 42 H 11.092671 5.195692 2.573310 4.785260 6.272276 43 H 11.397091 4.810912 3.530612 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279730 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590626 6.321166 4.956566 4.303187 0.000000 41 H 4.194720 4.776288 4.296265 4.955353 2.475341 42 H 2.491786 7.491346 8.824386 10.690127 8.997665 43 H 3.227627 6.971422 8.518989 10.597356 9.609526 41 42 43 41 H 0.000000 42 H 6.657668 0.000000 43 H 7.235411 1.775805 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): 0.3258602 0.0643689 0.0619615 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 2863.8719084189 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 = 2863.8377604538 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000006 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 3.55D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001292 -0.000000238 -0.000000125 2 9 -0.000000299 -0.000001683 0.000000012 3 9 -0.000001167 0.000001145 0.000000048 4 8 0.000001092 0.000000685 -0.000000102 5 1 0.000001220 0.000000757 -0.000000123 6 7 0.000000092 0.000001947 0.000000018 7 7 0.000000774 0.000001461 -0.000000109 8 7 0.000000226 0.000001828 -0.000000031 9 7 0.000000124 -0.000000156 -0.000000055 10 7 -0.000000982 -0.000001932 0.000000191 11 6 0.000000685 0.000001617 -0.000000105 12 6 -0.000000153 0.000002110 0.000000015 13 6 0.000000187 0.000001691 0.000000039 14 6 0.000000312 0.000000886 -0.000000098 15 6 -0.000000243 0.000000176 0.000000201 16 6 -0.000000010 -0.000000473 -0.000000030 17 6 -0.000000353 -0.000001030 0.000000015 18 6 -0.000001289 -0.000000734 0.000000077 19 6 -0.000001688 -0.000000270 0.000000132 20 6 -0.000000939 0.000000523 0.000000136 21 6 0.000000024 0.000000574 -0.000000013 22 6 0.000000389 0.000000133 -0.000000045 23 6 0.000001185 -0.000000750 -0.000000105 24 6 0.000000475 -0.000000592 -0.000000051 25 6 0.000000180 -0.000000881 -0.000000018 26 6 0.000000559 -0.000001236 -0.000000013 27 6 0.000000318 -0.000001339 -0.000000015 28 6 -0.000000440 -0.000001380 0.000000160 29 6 -0.000000897 -0.000001184 0.000000262 30 6 -0.000000541 -0.000000768 0.000000094 31 6 -0.000000665 -0.000001850 -0.000000252 32 1 0.000001052 0.000001441 -0.000000104 33 1 -0.000000718 0.000002376 0.000000048 34 1 0.000000603 -0.000000598 -0.000000081 35 1 -0.000001598 -0.000001365 0.000000224 36 1 -0.000000391 0.000000893 0.000000029 37 1 0.000001638 -0.000001065 -0.000000137 38 1 0.000001180 -0.000001286 -0.000000141 39 1 0.000000658 -0.000001775 -0.000000099 40 1 -0.000001413 -0.000001058 0.000000146 41 1 -0.000000882 -0.000000536 0.000000089 42 1 -0.000000302 0.000001902 0.000000001 43 1 0.000000705 0.000002032 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 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 0.000000361 RMS 0.000000088 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 25 46 DE= 2.64D-11 DEPred=-9.78D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00011 0.00187 0.00365 0.00920 0.01086 Eigenvalues --- 0.01236 0.01456 0.01569 0.01664 0.01802 Eigenvalues --- 0.01868 0.01888 0.01953 0.02044 0.02094 Eigenvalues --- 0.02104 0.02151 0.02161 0.02190 0.02196 Eigenvalues --- 0.02202 0.02212 0.02238 0.02249 0.02399 Eigenvalues --- 0.02447 0.02499 0.02560 0.02590 0.02748 Eigenvalues --- 0.02913 0.03579 0.04790 0.05378 0.05684 Eigenvalues --- 0.05872 0.06039 0.06731 0.07077 0.07537 Eigenvalues --- 0.08061 0.08327 0.09215 0.09992 0.12387 Eigenvalues --- 0.13112 0.14702 0.15714 0.15872 0.15965 Eigenvalues --- 0.15999 0.16004 0.16008 0.16074 0.16124 Eigenvalues --- 0.16610 0.17686 0.18783 0.19792 0.21017 Eigenvalues --- 0.21994 0.22379 0.22803 0.22948 0.23857 Eigenvalues --- 0.24077 0.24348 0.24583 0.24667 0.24991 Eigenvalues --- 0.25000 0.25462 0.26043 0.26545 0.27744 Eigenvalues --- 0.28838 0.29804 0.30906 0.31194 0.32241 Eigenvalues --- 0.32527 0.33238 0.34428 0.34823 0.34977 Eigenvalues --- 0.35053 0.35178 0.35237 0.35338 0.35418 Eigenvalues --- 0.35431 0.35469 0.35595 0.35740 0.35793 Eigenvalues --- 0.35976 0.36051 0.36661 0.40300 0.41213 Eigenvalues --- 0.42000 0.42551 0.44191 0.45842 0.46628 Eigenvalues --- 0.46698 0.47795 0.48271 0.48815 0.49239 Eigenvalues --- 0.51071 0.51267 0.51517 0.52797 0.53651 Eigenvalues --- 0.55002 0.56702 0.57697 0.58293 0.60873 Eigenvalues --- 0.64783 0.67708 1.28371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.94456717D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22764 0.77236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 0.00000 2.77289 R25 2.99796 0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 0.00000 -0.00000 0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.954666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726913 5.241235 7.313451 2 9 0 -1.081505 8.017157 3.886864 3 9 0 3.942214 9.708334 4.065601 4 8 0 3.113880 5.632787 4.849602 5 1 0 3.282235 5.418406 3.910341 6 7 0 5.206610 7.486691 0.927453 7 7 0 4.349705 6.049029 2.434264 8 7 0 4.957416 7.084184 3.062061 9 7 0 2.067090 7.504723 8.473854 10 7 0 -0.540240 9.410975 15.373997 11 6 0 4.523250 6.339409 1.157389 12 6 0 5.457259 7.928549 2.149211 13 6 0 4.960819 7.154172 4.513311 14 6 0 3.562567 6.916590 5.053943 15 6 0 2.450193 8.030539 4.955516 16 6 0 1.092326 7.559617 4.617153 17 6 0 0.152960 8.435562 4.211274 18 6 0 0.395497 9.854153 4.353764 19 6 0 1.685198 10.264591 4.333213 20 6 0 2.693348 9.394639 4.472590 21 6 0 3.119363 7.537991 6.306970 22 6 0 2.338082 6.871799 7.369178 23 6 0 1.066683 5.465537 8.879423 24 6 0 1.345880 6.720257 9.346062 25 6 0 0.942435 7.281843 10.649991 26 6 0 0.409255 6.470511 11.659534 27 6 0 0.024182 7.012951 12.874878 28 6 0 0.174686 8.386433 13.099333 29 6 0 0.712882 9.206864 12.101878 30 6 0 1.092346 8.653138 10.889254 31 6 0 -0.220607 8.953021 14.357333 32 1 0 4.143921 5.700320 0.373428 33 1 0 5.982953 8.833414 2.414346 34 1 0 0.856072 6.508046 4.713142 35 1 0 -0.443300 10.491832 4.628058 36 1 0 3.765206 8.310277 6.711898 37 1 0 0.508571 4.673565 9.356814 38 1 0 0.301036 5.402523 11.506859 39 1 0 -0.386345 6.377536 13.651151 40 1 0 0.830101 10.270079 12.277914 41 1 0 1.509500 9.282294 10.112271 42 1 0 5.360580 8.120269 4.807253 43 1 0 5.603782 6.364151 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228236 0.000000 3 F 5.950720 5.303752 0.000000 4 O 2.854390 4.920706 4.232125 0.000000 5 H 3.745875 5.079004 4.343174 0.978015 0.000000 6 N 7.611264 6.969928 4.047514 4.816610 4.108363 7 N 5.598038 5.956645 4.027136 2.744882 1.927688 8 N 5.648622 6.165980 2.987288 2.949658 2.510106 9 N 2.566248 5.587192 5.273015 4.211308 5.162843 10 N 9.354096 11.584037 12.168017 11.763936 12.726639 11 C 6.850007 6.455862 4.488313 4.014732 3.157073 12 C 6.914226 6.766294 3.022507 4.249007 3.759406 13 C 4.685964 6.135703 2.785990 2.416379 2.488795 14 C 3.358842 4.913322 2.985764 1.375219 1.905510 15 C 3.723333 3.689863 2.415175 2.490164 2.933926 16 C 3.612148 2.338420 3.611517 2.802390 3.143257 17 C 4.722770 1.343208 3.999953 4.126750 4.357310 18 C 5.640162 2.402933 3.561390 5.045334 5.310907 19 C 5.841032 3.592330 2.339906 4.874566 5.120044 20 C 5.123988 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871736 3.226641 2.398698 3.203592 22 C 1.742231 5.013175 4.640344 2.912950 3.868763 23 C 1.714200 6.004258 7.031563 4.523101 5.440833 24 C 2.542478 6.113672 6.599456 4.952430 5.915348 25 C 3.988983 7.097669 7.631561 6.409296 7.373598 26 C 4.704868 8.064048 8.979595 7.375090 8.331323 27 C 6.080110 9.111277 10.010966 8.709544 9.670595 28 C 6.765951 9.305050 9.876740 9.180386 10.144142 29 C 6.299485 8.492449 8.675356 8.434117 9.383777 30 C 4.982983 7.359589 7.469767 7.048866 7.997770 31 C 8.196734 10.547403 11.127413 10.608473 11.571649 32 H 7.363193 6.709474 5.453165 4.593656 3.651264 33 H 7.417470 7.262311 2.767082 4.940250 4.603712 34 H 3.020725 2.591208 4.492819 2.425365 2.778141 35 H 6.284101 2.660957 4.490318 6.026021 6.335170 36 H 3.733032 5.617593 2.998130 3.325857 4.055232 37 H 2.445799 6.605172 8.070671 5.293647 6.157277 38 H 4.432134 8.173864 9.336515 7.230781 8.160569 39 H 6.776687 9.925367 11.032380 9.501237 10.452837 40 H 7.123162 8.896045 8.800164 9.049859 9.978375 41 H 4.920449 6.860727 6.531602 6.602169 7.519053 42 H 5.270048 6.508319 2.254720 3.352167 3.524775 43 H 4.698042 6.962084 3.828314 2.595776 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618611 6.149662 0.000000 10 N 15.666263 14.235552 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400825 12 C 1.323162 2.200120 1.340183 7.188462 14.596663 13 C 3.609621 2.432537 1.452941 4.917565 12.381814 14 C 4.478372 2.869663 2.437475 3.778643 11.382377 15 C 4.911099 3.727094 3.281299 3.577982 10.926713 16 C 5.526892 4.202070 4.193241 3.978356 11.036417 17 C 6.101083 5.144509 5.121495 4.764446 11.226681 18 C 6.363276 5.813708 5.491113 5.028836 11.068765 19 C 5.631720 5.336343 4.736900 4.990753 11.295138 20 C 4.746024 4.253398 3.528994 4.469239 11.370886 21 C 5.770480 4.327655 3.756836 2.409101 9.955488 22 C 7.078303 5.392305 5.045521 1.301668 8.877460 23 C 9.190097 7.256636 7.183281 2.307288 7.767122 24 C 9.293311 7.566138 7.257017 1.377054 6.865379 25 C 10.618517 8.979281 8.586957 2.459695 5.389598 26 C 11.799356 10.040438 9.745713 3.737188 4.831677 27 C 13.031614 11.342209 10.983317 4.876918 3.509229 28 C 13.201684 11.689222 11.194516 5.074807 2.595170 29 C 12.166362 10.800980 10.209806 4.230098 3.509806 30 C 10.840906 9.427545 8.869347 2.846601 4.832451 31 C 14.559069 13.095056 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147056 33 H 2.151098 3.228110 2.128630 7.336010 14.520268 34 H 5.849476 4.196361 4.458590 4.074663 11.136899 35 H 7.392349 6.893774 6.575115 5.478597 10.800596 36 H 6.017952 4.873708 4.030630 2.576238 9.735521 37 H 10.051834 8.035415 8.076337 3.350232 7.729784 38 H 11.846191 9.955987 9.788998 4.091126 5.632956 39 H 13.942879 12.180174 11.882086 5.839033 3.491938 40 H 12.479345 11.273966 10.588513 4.862943 3.493083 41 H 10.062490 8.801850 8.150170 2.480943 5.648341 42 H 3.934206 3.308017 2.069228 4.966884 12.171348 43 H 4.155955 2.792347 2.085203 5.149371 12.511780 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612670 1.517839 0.000000 15 C 4.645778 4.114389 2.695701 1.577323 0.000000 16 C 5.022959 5.027871 3.891067 2.589664 1.476502 17 C 5.728831 5.713559 4.984846 3.826590 2.448514 18 C 6.293535 5.847173 5.306365 4.376055 2.812374 19 C 5.792016 4.945240 4.520711 3.905518 2.442020 20 C 4.865545 3.897014 3.187911 2.689654 1.467348 21 C 5.470437 4.785944 2.599132 1.467190 1.586450 22 C 6.606415 6.172037 3.887732 2.619482 2.679741 23 C 8.505370 8.404721 6.089229 4.792628 4.887779 24 C 8.791762 8.376041 6.050747 4.834721 4.713093 25 C 10.189206 9.647027 7.336385 6.189851 5.938092 26 C 11.279947 10.865287 8.500155 7.333226 7.179344 27 C 12.569599 12.058051 9.711134 8.584666 8.344898 28 C 12.872853 12.166364 9.906831 8.852484 8.463235 29 C 11.938302 11.099495 8.935595 7.939739 7.447986 30 C 10.575142 9.796215 7.606880 6.570269 6.118874 31 C 14.267925 13.502813 11.268886 10.247562 9.817246 32 H 1.080241 3.137399 4.463142 4.870781 5.412408 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110774 5.455501 4.160090 2.758291 2.217646 35 H 7.345391 6.894323 6.352766 5.386158 3.812806 36 H 5.942350 4.881278 2.756783 2.175371 2.211875 37 H 9.280261 9.329200 7.031033 5.733476 5.866054 38 H 11.216790 10.978753 8.584379 7.387159 7.378716 39 H 13.423847 12.994152 10.615811 9.476100 9.294754 40 H 12.359433 11.379103 9.330636 8.420096 7.826733 41 H 9.896119 8.990426 6.912949 5.949649 5.389242 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639096 3.741274 4.074196 3.658811 2.644539 22 C 3.098167 4.146381 4.664847 4.599389 3.857611 23 C 4.748975 5.607811 6.339718 6.639390 6.124055 24 C 4.809510 5.543589 5.970559 6.148666 5.720028 25 C 6.041089 6.588734 6.823372 7.024967 6.759430 26 C 7.158762 7.707380 8.051305 8.348536 8.088249 27 C 8.344447 8.780572 8.989978 9.289358 9.132105 28 C 8.571643 8.888221 8.870622 9.091423 9.043276 29 C 7.673233 7.947959 7.781581 7.900401 7.884386 30 C 6.366713 6.747236 6.681367 6.777161 6.654818 31 C 9.926554 10.166112 10.062953 10.287628 10.314762 32 H 5.547830 6.175628 6.866446 6.523633 5.705724 33 H 5.512998 6.113596 6.001909 4.919453 3.920822 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393096 3.715362 2.709100 37 H 5.579825 6.384016 7.202901 7.607929 7.135645 38 H 7.262730 7.902330 8.425717 8.775922 8.434518 39 H 9.230217 9.676653 9.956885 10.306525 10.140681 40 H 8.130352 8.300281 7.946951 7.990587 8.072247 41 H 5.773905 6.113831 5.893084 5.864579 5.763690 42 H 4.309114 5.251087 5.278642 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620209 5.705432 4.229644 32 H 6.295528 7.319422 9.048561 9.453965 10.879268 33 H 5.003079 6.456267 8.792583 8.603288 9.779573 34 H 2.953567 3.063200 4.299892 4.663570 5.987687 35 H 4.923057 5.324891 6.754094 6.299643 6.963331 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865128 5.070742 4.653156 3.404466 40 H 6.953934 6.157760 5.889766 4.632821 3.404748 41 H 4.484927 3.744542 4.035299 2.679158 2.147676 42 H 2.758851 4.154231 6.485964 6.219216 7.372962 43 H 3.082866 4.119965 6.095542 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228058 13.598481 12.713160 11.340804 33 H 11.050924 12.175540 12.169828 11.034555 9.786450 34 H 6.960849 8.219544 8.620952 7.867499 6.542293 35 H 8.144909 8.962768 8.750835 7.671108 6.703848 36 H 6.255098 7.325343 7.327821 6.258789 4.971120 37 H 2.922568 4.252545 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736010 9.783810 8.717417 7.449329 43 H 8.518319 9.747066 10.032117 9.150786 7.832869 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007375 5.504134 6.080848 0.000000 35 H 9.852733 7.880549 6.996256 4.191200 0.000000 36 H 8.645953 6.865239 4.864260 3.963095 5.178136 37 H 6.621982 9.745317 9.770929 5.004973 7.557739 38 H 4.582941 11.781754 11.257397 6.905421 8.589122 39 H 2.675684 14.045635 13.147817 9.024890 9.917000 40 H 2.676306 13.175010 11.220778 8.448629 7.758288 41 H 4.595894 10.705876 8.914669 6.105245 5.945840 42 H 11.092663 5.195692 2.573310 4.785260 6.272276 43 H 11.397080 4.810913 3.530610 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279725 0.000000 39 H 8.314091 4.705925 2.453800 0.000000 40 H 6.590615 6.321169 4.956566 4.303187 0.000000 41 H 4.194707 4.776292 4.296265 4.955353 2.475340 42 H 2.491786 7.491346 8.824390 10.690127 8.997650 43 H 3.227627 6.971423 8.518995 10.597355 9.609506 41 42 43 41 H 0.000000 42 H 6.657653 0.000000 43 H 7.235392 1.775805 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): 0.3258598 0.0643688 0.0619615 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 2863.8715910458 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 = 2863.8374430891 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3451 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2929 1785. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001331 -0.000000289 -0.000000114 2 9 -0.000000282 -0.000001674 0.000000067 3 9 -0.000001186 0.000001137 0.000000065 4 8 0.000001064 0.000000686 -0.000000119 5 1 0.000001217 0.000000746 -0.000000129 6 7 0.000000013 0.000002036 -0.000000051 7 7 0.000000894 0.000001460 -0.000000085 8 7 0.000000252 0.000001797 -0.000000063 9 7 0.000000018 -0.000000132 -0.000000012 10 7 -0.000001014 -0.000001968 0.000000046 11 6 0.000000619 0.000001599 -0.000000054 12 6 -0.000000170 0.000002070 0.000000109 13 6 0.000000237 0.000001710 -0.000000004 14 6 0.000000300 0.000000847 -0.000000094 15 6 -0.000000223 0.000000271 0.000000039 16 6 0.000000036 -0.000000519 0.000000005 17 6 -0.000000454 -0.000000954 0.000000006 18 6 -0.000001295 -0.000000876 0.000000114 19 6 -0.000001579 -0.000000109 0.000000126 20 6 -0.000000997 0.000000455 0.000000125 21 6 0.000000068 0.000000520 0.000000040 22 6 0.000000409 0.000000106 -0.000000029 23 6 0.000001226 -0.000000714 -0.000000094 24 6 0.000000490 -0.000000575 -0.000000052 25 6 0.000000196 -0.000000878 0.000000009 26 6 0.000000729 -0.000001236 -0.000000058 27 6 0.000000395 -0.000001527 -0.000000014 28 6 -0.000000431 -0.000001459 -0.000000001 29 6 -0.000000955 -0.000001051 0.000000060 30 6 -0.000000635 -0.000000839 0.000000018 31 6 -0.000000755 -0.000001664 0.000000205 32 1 0.000001038 0.000001450 -0.000000123 33 1 -0.000000726 0.000002389 0.000000039 34 1 0.000000596 -0.000000612 -0.000000060 35 1 -0.000001610 -0.000001347 0.000000196 36 1 -0.000000376 0.000000909 0.000000030 37 1 0.000001644 -0.000001061 -0.000000144 38 1 0.000001294 -0.000001291 -0.000000088 39 1 0.000000732 -0.000001790 -0.000000026 40 1 -0.000001538 -0.000001011 0.000000128 41 1 -0.000000972 -0.000000520 0.000000068 42 1 -0.000000307 0.000001884 0.000000004 43 1 0.000000708 0.000002023 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 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 0.000000351 RMS 0.000000070 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 25 47 DE= -3.64D-12 DEPred=-2.95D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00094 0.00253 0.00305 0.00590 0.01067 Eigenvalues --- 0.01156 0.01343 0.01488 0.01570 0.01805 Eigenvalues --- 0.01863 0.01890 0.01943 0.02011 0.02073 Eigenvalues --- 0.02099 0.02108 0.02152 0.02161 0.02191 Eigenvalues --- 0.02202 0.02212 0.02231 0.02252 0.02397 Eigenvalues --- 0.02444 0.02501 0.02550 0.02590 0.02689 Eigenvalues --- 0.02791 0.03502 0.04461 0.05139 0.05500 Eigenvalues --- 0.05643 0.05951 0.06423 0.06926 0.07392 Eigenvalues --- 0.07585 0.08245 0.09181 0.09934 0.12317 Eigenvalues --- 0.13021 0.14472 0.15405 0.15869 0.15964 Eigenvalues --- 0.15999 0.16004 0.16007 0.16050 0.16124 Eigenvalues --- 0.16550 0.17560 0.18548 0.19662 0.20969 Eigenvalues --- 0.21710 0.22087 0.22772 0.22924 0.23751 Eigenvalues --- 0.24070 0.24281 0.24540 0.24644 0.24975 Eigenvalues --- 0.24997 0.25377 0.26017 0.26493 0.27672 Eigenvalues --- 0.28605 0.29790 0.30244 0.30937 0.31776 Eigenvalues --- 0.32345 0.33151 0.34396 0.34689 0.34957 Eigenvalues --- 0.35017 0.35154 0.35240 0.35341 0.35407 Eigenvalues --- 0.35427 0.35472 0.35562 0.35714 0.35770 Eigenvalues --- 0.35976 0.36054 0.36603 0.39926 0.40416 Eigenvalues --- 0.42010 0.42539 0.42956 0.45834 0.46477 Eigenvalues --- 0.46641 0.47798 0.48348 0.48564 0.49119 Eigenvalues --- 0.50564 0.51188 0.51359 0.52669 0.53365 Eigenvalues --- 0.54543 0.56686 0.57137 0.58258 0.60839 Eigenvalues --- 0.64808 0.67507 1.28327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.60199895D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55422 0.44578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98070 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73294 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.651212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726923 5.241230 7.313453 2 9 0 -1.081511 8.017175 3.886898 3 9 0 3.942215 9.708330 4.065588 4 8 0 3.113877 5.632786 4.849597 5 1 0 3.282228 5.418406 3.910335 6 7 0 5.206614 7.486685 0.927446 7 7 0 4.349696 6.049030 2.434257 8 7 0 4.957414 7.084181 3.062054 9 7 0 2.067095 7.504720 8.473852 10 7 0 -0.540265 9.410983 15.373982 11 6 0 4.523246 6.339407 1.157382 12 6 0 5.457265 7.928541 2.149205 13 6 0 4.960819 7.154167 4.513305 14 6 0 3.562568 6.916588 5.053939 15 6 0 2.450198 8.030539 4.955518 16 6 0 1.092327 7.559623 4.617162 17 6 0 0.152959 8.435574 4.211299 18 6 0 0.395503 9.854164 4.353798 19 6 0 1.685205 10.264595 4.333235 20 6 0 2.693353 9.394640 4.472595 21 6 0 3.119371 7.537986 6.306970 22 6 0 2.338089 6.871795 7.369178 23 6 0 1.066693 5.465533 8.879424 24 6 0 1.345886 6.720254 9.346061 25 6 0 0.942436 7.281842 10.649988 26 6 0 0.409271 6.470508 11.659537 27 6 0 0.024191 7.012950 12.874879 28 6 0 0.174674 8.386436 13.099324 29 6 0 0.712856 9.206869 12.101863 30 6 0 1.092327 8.653141 10.889241 31 6 0 -0.220625 8.953026 14.357321 32 1 0 4.143913 5.700321 0.373421 33 1 0 5.982965 8.833402 2.414340 34 1 0 0.856072 6.508052 4.713144 35 1 0 -0.443288 10.491843 4.628111 36 1 0 3.765217 8.310270 6.711897 37 1 0 0.508582 4.673560 9.356816 38 1 0 0.301068 5.402517 11.506869 39 1 0 -0.386325 6.377534 13.651156 40 1 0 0.830059 10.270087 12.277892 41 1 0 1.509470 9.282299 10.112254 42 1 0 5.360583 8.120264 4.807246 43 1 0 5.603782 6.364146 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228236 0.000000 3 F 5.950725 5.303749 0.000000 4 O 2.854391 4.920709 4.232125 0.000000 5 H 3.745875 5.079012 4.343171 0.978015 0.000000 6 N 7.611268 6.969956 4.047511 4.816612 4.108364 7 N 5.598038 5.956657 4.027128 2.744881 1.927687 8 N 5.648622 6.165992 2.987285 2.949658 2.510106 9 N 2.566249 5.587171 5.273023 4.211309 5.162843 10 N 9.354096 11.583986 12.168025 11.763937 12.726639 11 C 6.850009 6.455885 4.488307 4.014733 3.157074 12 C 6.914228 6.766315 3.022507 4.249009 3.759407 13 C 4.685962 6.135708 2.785992 2.416379 2.488796 14 C 3.358842 4.913323 2.985765 1.375219 1.905510 15 C 3.723336 3.689864 2.415176 2.490162 2.933925 16 C 3.612152 2.338420 3.611515 2.802391 3.143260 17 C 4.722770 1.343208 3.999951 4.126752 4.357316 18 C 5.640159 2.402934 3.561390 5.045335 5.310912 19 C 5.841030 3.592329 2.339906 4.874566 5.120046 20 C 5.123990 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871732 3.226649 2.398699 3.203592 22 C 1.742232 5.013166 4.640351 2.912950 3.868764 23 C 1.714200 6.004246 7.031570 4.523101 5.440833 24 C 2.542478 6.113650 6.599464 4.952431 5.915348 25 C 3.988982 7.097637 7.631569 6.409297 7.373598 26 C 4.704868 8.064027 8.979602 7.375091 8.331323 27 C 6.080110 9.111248 10.010974 8.709545 9.670596 28 C 6.765951 9.305006 9.876748 9.180387 10.144142 29 C 6.299484 8.492395 8.675364 8.434118 9.383777 30 C 4.982982 7.359540 7.469775 7.048866 7.997769 31 C 8.196734 10.547355 11.127421 10.608474 11.571648 32 H 7.363196 6.709500 5.453157 4.593657 3.651265 33 H 7.417473 7.262332 2.767088 4.940252 4.603713 34 H 3.020733 2.591208 4.492816 2.425365 2.778141 35 H 6.284092 2.660960 4.490318 6.026020 6.335174 36 H 3.733031 5.617588 2.998142 3.325858 4.055232 37 H 2.445799 6.605161 8.070678 5.293647 6.157277 38 H 4.432134 8.173856 9.336522 7.230781 8.160570 39 H 6.776687 9.925343 11.032388 9.501238 10.452837 40 H 7.123161 8.895981 8.800171 9.049860 9.978374 41 H 4.920448 6.860669 6.531610 6.602169 7.519052 42 H 5.270047 6.508320 2.254724 3.352167 3.524775 43 H 4.698038 6.962089 3.828316 2.595778 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618611 6.149663 0.000000 10 N 15.666268 14.235551 13.682911 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188466 14.596668 13 C 3.609621 2.432537 1.452941 4.917567 12.381820 14 C 4.478375 2.869662 2.437476 3.778644 11.382378 15 C 4.911106 3.727093 3.281300 3.577979 10.926706 16 C 5.526905 4.202073 4.193245 3.978347 11.036397 17 C 6.101107 5.144519 5.121506 4.764428 11.226641 18 C 6.363304 5.813719 5.491124 5.028812 11.068718 19 C 5.631741 5.336349 4.736907 4.990737 11.295108 20 C 4.746035 4.253398 3.528997 4.469235 11.370875 21 C 5.770485 4.327655 3.756837 2.409101 9.955489 22 C 7.078307 5.392304 5.045521 1.301668 8.877460 23 C 9.190101 7.256635 7.183281 2.307288 7.767121 24 C 9.293315 7.566138 7.257018 1.377054 6.865379 25 C 10.618521 8.979280 8.586958 2.459695 5.389598 26 C 11.799360 10.040438 9.745713 3.737187 4.831678 27 C 13.031618 11.342209 10.983319 4.876918 3.509229 28 C 13.201688 11.689222 11.194518 5.074807 2.595170 29 C 12.166367 10.800979 10.209810 4.230099 3.509806 30 C 10.840910 9.427545 8.869351 2.846602 4.832451 31 C 14.559073 13.095055 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147055 33 H 2.151098 3.228110 2.128630 7.336015 14.520277 34 H 5.849483 4.196360 4.458591 4.074660 11.136886 35 H 7.392380 6.893785 6.575126 5.478563 10.800528 36 H 6.017955 4.873708 4.030630 2.576241 9.735526 37 H 10.051838 8.035414 8.076337 3.350232 7.729783 38 H 11.846195 9.955986 9.788996 4.091125 5.632956 39 H 13.942883 12.180174 11.882086 5.839032 3.491939 40 H 12.479350 11.273966 10.588518 4.862944 3.493083 41 H 10.062495 8.801849 8.150176 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171355 43 H 4.155953 2.792349 2.085203 5.149373 12.511789 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645781 4.114395 2.695699 1.577320 0.000000 16 C 5.022968 5.027882 3.891068 2.589664 1.476503 17 C 5.728851 5.713578 4.984850 3.826591 2.448515 18 C 6.293556 5.847195 5.306367 4.376054 2.812374 19 C 5.792030 4.945258 4.520711 3.905516 2.442019 20 C 4.865551 3.897023 3.187910 2.689654 1.467348 21 C 5.470440 4.785948 2.599131 1.467190 1.586450 22 C 6.606417 6.172041 3.887731 2.619482 2.679741 23 C 8.505372 8.404724 6.089228 4.792629 4.887779 24 C 8.791764 8.376045 6.050748 4.834722 4.713090 25 C 10.189207 9.647031 7.336387 6.189852 5.938088 26 C 11.279949 10.865290 8.500154 7.333226 7.179343 27 C 12.569601 12.058054 9.711136 8.584666 8.344895 28 C 12.872854 12.166369 9.906835 8.852485 8.463229 29 C 11.938303 11.099502 8.935602 7.939741 7.447977 30 C 10.575143 9.796222 7.606886 6.570271 6.118866 31 C 14.267925 13.502818 11.268891 10.247563 9.817239 32 H 1.080241 3.137399 4.463143 4.870782 5.412411 33 H 3.151307 1.079551 2.875807 4.062017 4.425225 34 H 5.110778 5.455507 4.160090 2.758290 2.217646 35 H 7.345416 6.894346 6.352765 5.386154 3.812804 36 H 5.942351 4.881281 2.756782 2.175372 2.211876 37 H 9.280263 9.329202 7.031033 5.733476 5.866055 38 H 11.216792 10.978754 8.584375 7.387158 7.378717 39 H 13.423849 12.994154 10.615811 9.476100 9.294752 40 H 12.359433 11.379111 9.330645 8.420098 7.826723 41 H 9.896120 8.990434 6.912958 5.949652 5.389231 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175877 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741270 4.074189 3.658805 2.644539 22 C 3.098164 4.146372 4.664834 4.599380 3.857610 23 C 4.748973 5.607802 6.339705 6.639381 6.124055 24 C 4.809503 5.543571 5.970536 6.148651 5.720025 25 C 6.041077 6.588709 6.823340 7.024947 6.759424 26 C 7.158756 7.707362 8.051282 8.348521 8.088246 27 C 8.344438 8.780550 8.989948 9.289340 9.132100 28 C 8.571626 8.888187 8.870581 9.091396 9.043267 29 C 7.673211 7.947917 7.781530 7.900368 7.884375 30 C 6.366691 6.747197 6.681320 6.777131 6.654807 31 C 9.926536 10.166075 10.062908 10.287599 10.314752 32 H 5.547839 6.175648 6.866469 6.523647 5.705729 33 H 5.513010 6.113616 6.001932 4.919473 3.920835 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395123 4.393087 3.715356 2.709100 37 H 5.579824 6.384008 7.202890 7.607921 7.135645 38 H 7.262731 7.902323 8.425704 8.775913 8.434518 39 H 9.230211 9.676635 9.956860 10.306509 10.140677 40 H 8.130324 8.300230 7.946891 7.990549 8.072232 41 H 5.773877 6.113783 5.893027 5.864542 5.763676 42 H 4.309113 5.251088 5.278640 4.281501 2.974918 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048563 9.453967 10.879269 33 H 5.003083 6.456271 8.792587 8.603293 9.779579 34 H 2.953569 3.063201 4.299895 4.663568 5.987681 35 H 4.923045 5.324872 6.754073 6.299610 6.963285 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738096 2.162744 39 H 8.220317 6.865128 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219217 7.372965 43 H 3.082864 4.119964 6.095541 6.159749 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713158 11.340802 33 H 11.050928 12.175545 12.169835 11.034565 9.786459 34 H 6.960849 8.219541 8.620942 7.867483 6.542278 35 H 8.144873 8.962724 8.750775 7.671037 6.703782 36 H 6.255098 7.325344 7.327825 6.258796 4.971127 37 H 2.922569 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736012 9.783816 8.717426 7.449338 43 H 8.518318 9.747068 10.032124 9.150797 7.832879 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458589 4.166973 0.000000 34 H 10.007363 5.504137 6.080855 0.000000 35 H 9.852668 7.880576 6.996280 4.191200 0.000000 36 H 8.645958 6.865240 4.864264 3.963096 5.178121 37 H 6.621980 9.745319 9.770932 5.004977 7.557719 38 H 4.582941 11.781758 11.257398 6.905428 8.589099 39 H 2.675683 14.045637 13.147820 9.024890 9.916962 40 H 2.676306 13.175007 11.220791 8.448609 7.758204 41 H 4.595894 10.705874 8.914681 6.105225 5.945763 42 H 11.092669 5.195692 2.573309 4.785259 6.272272 43 H 11.397088 4.810913 3.530605 4.753934 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591443 2.279730 0.000000 39 H 8.314090 4.705927 2.453800 0.000000 40 H 6.590624 6.321166 4.956566 4.303187 0.000000 41 H 4.194719 4.776289 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824386 10.690127 8.997663 43 H 3.227623 6.971421 8.518988 10.597354 9.609521 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235407 1.775805 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): 0.3258602 0.0643689 0.0619615 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 2863.8718188623 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 = 2863.8376709003 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000003 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 3.77D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2929 1785. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001428 -0.000000184 -0.000000156 2 9 -0.000000235 -0.000001641 -0.000000001 3 9 -0.000001145 0.000001227 0.000000178 4 8 0.000001104 0.000000810 0.000000086 5 1 0.000001237 0.000000707 -0.000000287 6 7 -0.000000105 0.000001948 0.000000196 7 7 0.000000955 0.000001369 -0.000000098 8 7 0.000000246 0.000001783 0.000000191 9 7 0.000000066 -0.000000173 -0.000000095 10 7 -0.000000925 -0.000001993 0.000000150 11 6 0.000000767 0.000001755 -0.000000254 12 6 -0.000000187 0.000002084 -0.000000220 13 6 0.000000241 0.000001707 -0.000000043 14 6 0.000000415 0.000000589 -0.000000013 15 6 -0.000000395 0.000000541 0.000000157 16 6 0.000000035 -0.000000612 0.000000060 17 6 -0.000000472 -0.000000916 0.000000091 18 6 -0.000001230 -0.000000958 0.000000072 19 6 -0.000001467 -0.000000184 0.000000183 20 6 -0.000001128 0.000000367 -0.000000004 21 6 0.000000013 0.000000597 -0.000000185 22 6 0.000000313 0.000000051 0.000000027 23 6 0.000001093 -0.000000709 -0.000000111 24 6 0.000000547 -0.000000591 -0.000000025 25 6 0.000000177 -0.000000927 -0.000000014 26 6 0.000000559 -0.000001179 0.000000019 27 6 0.000000354 -0.000001421 -0.000000132 28 6 -0.000000422 -0.000001353 0.000000231 29 6 -0.000000873 -0.000001270 0.000000150 30 6 -0.000000565 -0.000000698 0.000000102 31 6 -0.000000772 -0.000001741 -0.000000164 32 1 0.000001038 0.000001434 -0.000000109 33 1 -0.000000734 0.000002412 0.000000034 34 1 0.000000579 -0.000000604 -0.000000005 35 1 -0.000001683 -0.000001305 0.000000063 36 1 -0.000000390 0.000000900 0.000000057 37 1 0.000001620 -0.000001061 -0.000000117 38 1 0.000001201 -0.000001315 -0.000000153 39 1 0.000000663 -0.000001776 -0.000000059 40 1 -0.000001424 -0.000001024 0.000000166 41 1 -0.000000883 -0.000000554 0.000000084 42 1 -0.000000314 0.000001910 0.000000013 43 1 0.000000697 0.000001996 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 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 0.000000349 RMS 0.000000084 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 25 48 DE= -6.37D-12 DEPred=-2.65D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 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 --- 0.00011 0.00145 0.00461 0.00930 0.01081 Eigenvalues --- 0.01196 0.01432 0.01569 0.01668 0.01805 Eigenvalues --- 0.01850 0.01889 0.01945 0.02034 0.02095 Eigenvalues --- 0.02105 0.02151 0.02160 0.02188 0.02196 Eigenvalues --- 0.02203 0.02212 0.02227 0.02251 0.02383 Eigenvalues --- 0.02446 0.02503 0.02578 0.02583 0.02751 Eigenvalues --- 0.02902 0.03523 0.04737 0.05332 0.05632 Eigenvalues --- 0.05881 0.06059 0.06716 0.07174 0.07496 Eigenvalues --- 0.08107 0.08329 0.09149 0.10045 0.12312 Eigenvalues --- 0.13138 0.14127 0.15734 0.15878 0.15966 Eigenvalues --- 0.16000 0.16006 0.16008 0.16089 0.16131 Eigenvalues --- 0.16559 0.17694 0.18645 0.19767 0.21021 Eigenvalues --- 0.21987 0.22256 0.22672 0.22983 0.23817 Eigenvalues --- 0.24077 0.24344 0.24543 0.24698 0.24970 Eigenvalues --- 0.24998 0.25358 0.25988 0.26241 0.27719 Eigenvalues --- 0.28857 0.29705 0.30842 0.31074 0.32268 Eigenvalues --- 0.32524 0.33240 0.34410 0.34824 0.34979 Eigenvalues --- 0.35052 0.35151 0.35231 0.35331 0.35417 Eigenvalues --- 0.35430 0.35478 0.35591 0.35739 0.35790 Eigenvalues --- 0.35976 0.36060 0.36649 0.40285 0.40963 Eigenvalues --- 0.41992 0.42548 0.43728 0.45838 0.46552 Eigenvalues --- 0.46650 0.47466 0.47870 0.48762 0.49271 Eigenvalues --- 0.50973 0.51279 0.51565 0.52733 0.53646 Eigenvalues --- 0.54887 0.56650 0.57619 0.58280 0.60670 Eigenvalues --- 0.64809 0.67631 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.98795244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53503 0.46497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000178 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.278811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726923 5.241230 7.313459 2 9 0 -1.081493 8.017157 3.886848 3 9 0 3.942231 9.708332 4.065629 4 8 0 3.113879 5.632785 4.849604 5 1 0 3.282231 5.418406 3.910342 6 7 0 5.206583 7.486705 0.927452 7 7 0 4.349695 6.049031 2.434262 8 7 0 4.957409 7.084184 3.062060 9 7 0 2.067094 7.504720 8.473858 10 7 0 -0.540254 9.410979 15.373993 11 6 0 4.523229 6.339420 1.157387 12 6 0 5.457242 7.928557 2.149211 13 6 0 4.960820 7.154165 4.513310 14 6 0 3.562571 6.916586 5.053947 15 6 0 2.450197 8.030540 4.955524 16 6 0 1.092332 7.559619 4.617158 17 6 0 0.152971 8.435563 4.211263 18 6 0 0.395510 9.854155 4.353741 19 6 0 1.685211 10.264593 4.333203 20 6 0 2.693357 9.394638 4.472598 21 6 0 3.119369 7.537986 6.306975 22 6 0 2.338088 6.871794 7.369183 23 6 0 1.066693 5.465532 8.879430 24 6 0 1.345885 6.720254 9.346066 25 6 0 0.942436 7.281841 10.649994 26 6 0 0.409260 6.470509 11.659539 27 6 0 0.024183 7.012951 12.874881 28 6 0 0.174680 8.386434 13.099332 29 6 0 0.712873 9.206866 12.101876 30 6 0 1.092341 8.653138 10.889253 31 6 0 -0.220616 8.953023 14.357331 32 1 0 4.143895 5.700334 0.373425 33 1 0 5.982935 8.833421 2.414347 34 1 0 0.856074 6.508050 4.713155 35 1 0 -0.443290 10.491838 4.628016 36 1 0 3.765215 8.310270 6.711902 37 1 0 0.508584 4.673558 9.356822 38 1 0 0.301046 5.402520 11.506867 39 1 0 -0.386341 6.377536 13.651156 40 1 0 0.830087 10.270082 12.277908 41 1 0 1.509492 9.282294 10.112269 42 1 0 5.360588 8.120259 4.807254 43 1 0 5.603783 6.364140 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228254 0.000000 3 F 5.950713 5.303756 0.000000 4 O 2.854390 4.920698 4.232123 0.000000 5 H 3.745875 5.078990 4.343176 0.978015 0.000000 6 N 7.611260 6.969885 4.047513 4.816607 4.108360 7 N 5.598039 5.956620 4.027141 2.744882 1.927687 8 N 5.648621 6.165959 2.987288 2.949657 2.510104 9 N 2.566248 5.587204 5.272999 4.211308 5.162842 10 N 9.354096 11.584049 12.167998 11.763937 12.726639 11 C 6.850005 6.455824 4.488318 4.014731 3.157071 12 C 6.914221 6.766261 3.022502 4.249004 3.759403 13 C 4.685962 6.135695 2.785985 2.416378 2.488793 14 C 3.358841 4.913319 2.985760 1.375218 1.905510 15 C 3.723337 3.689862 2.415173 2.490165 2.933928 16 C 3.612156 2.338420 3.611519 2.802387 3.143253 17 C 4.722787 1.343209 3.999955 4.126744 4.357300 18 C 5.640183 2.402933 3.561390 5.045331 5.310897 19 C 5.841048 3.592332 2.339906 4.874567 5.120040 20 C 5.123992 4.060794 1.350449 3.804012 4.058735 21 C 2.868276 4.871741 3.226629 2.398698 3.203591 22 C 1.742231 5.013188 4.640333 2.912950 3.868763 23 C 1.714200 6.004279 7.031554 4.523101 5.440833 24 C 2.542478 6.113689 6.599442 4.952430 5.915348 25 C 3.988983 7.097684 7.631545 6.409296 7.373598 26 C 4.704868 8.064068 8.979580 7.375091 8.331323 27 C 6.080110 9.111295 10.010949 8.709544 9.670596 28 C 6.765951 9.305063 9.876722 9.180386 10.144141 29 C 6.299485 8.492458 8.675338 8.434117 9.383776 30 C 4.982982 7.359599 7.469749 7.048866 7.997769 31 C 8.196734 10.547415 11.127394 10.608474 11.571648 32 H 7.363192 6.709432 5.453172 4.593655 3.651263 33 H 7.417464 7.262278 2.767070 4.940246 4.603709 34 H 3.020727 2.591207 4.492823 2.425364 2.778142 35 H 6.284132 2.660954 4.490318 6.026022 6.335162 36 H 3.733030 5.617600 2.998111 3.325857 4.055230 37 H 2.445799 6.605196 8.070662 5.293646 6.157277 38 H 4.432134 8.173887 9.336502 7.230782 8.160571 39 H 6.776687 9.925387 11.032364 9.501237 10.452837 40 H 7.123162 8.896050 8.800144 9.049858 9.978374 41 H 4.920449 6.860733 6.531584 6.602168 7.519052 42 H 5.270046 6.508316 2.254711 3.352166 3.524773 43 H 4.698040 6.962077 3.828307 2.595775 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173430 6.618611 6.149661 0.000000 10 N 15.666253 14.235551 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805207 15.400818 12 C 1.323162 2.200120 1.340183 7.188455 14.596656 13 C 3.609620 2.432537 1.452941 4.917568 12.381819 14 C 4.478367 2.869663 2.437474 3.778643 11.382377 15 C 4.911088 3.727094 3.281297 3.577978 10.926706 16 C 5.526871 4.202062 4.193232 3.978354 11.036411 17 C 6.101044 5.144488 5.121476 4.764457 11.226688 18 C 6.363230 5.813686 5.491093 5.028856 11.068785 19 C 5.631683 5.336329 4.736885 4.990767 11.295149 20 C 4.746005 4.253393 3.528986 4.469237 11.370880 21 C 5.770473 4.327654 3.756834 2.409101 9.955489 22 C 7.078296 5.392305 5.045519 1.301668 8.877460 23 C 9.190091 7.256636 7.183279 2.307288 7.767122 24 C 9.293304 7.566138 7.257016 1.377054 6.865379 25 C 10.618509 8.979281 8.586956 2.459695 5.389598 26 C 11.799350 10.040439 9.745712 3.737188 4.831677 27 C 13.031607 11.342210 10.983317 4.876918 3.509229 28 C 13.201675 11.689222 11.194516 5.074807 2.595170 29 C 12.166352 10.800979 10.209806 4.230098 3.509806 30 C 10.840896 9.427544 8.869347 2.846601 4.832451 31 C 14.559059 13.095055 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554876 16.147048 33 H 2.151098 3.228111 2.128630 7.336002 14.520261 34 H 5.849465 4.196361 4.458587 4.074654 11.136884 35 H 7.392297 6.893750 6.575095 5.478630 10.800633 36 H 6.017945 4.873707 4.030628 2.576240 9.735525 37 H 10.051829 8.035415 8.076335 3.350232 7.729784 38 H 11.846187 9.955988 9.788998 4.091126 5.632956 39 H 13.942872 12.180175 11.882086 5.839033 3.491939 40 H 12.479333 11.273965 10.588513 4.862943 3.493083 41 H 10.062479 8.801848 8.150170 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171354 43 H 4.155957 2.792345 2.085203 5.149379 12.511793 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054524 3.612666 1.517839 0.000000 15 C 4.645771 4.114378 2.695703 1.577326 0.000000 16 C 5.022943 5.027854 3.891064 2.589663 1.476501 17 C 5.728798 5.713528 4.984840 3.826589 2.448513 18 C 6.293497 5.847137 5.306361 4.376057 2.812375 19 C 5.791989 4.945210 4.520709 3.905522 2.442023 20 C 4.865533 3.896996 3.187909 2.689655 1.467347 21 C 5.470433 4.785937 2.599133 1.467189 1.586449 22 C 6.606412 6.172032 3.887733 2.619481 2.679741 23 C 8.505367 8.404716 6.089229 4.792628 4.887780 24 C 8.791758 8.376036 6.050749 4.834721 4.713090 25 C 10.189201 9.647021 7.336388 6.189851 5.938087 26 C 11.279943 10.865282 8.500157 7.333226 7.179341 27 C 12.569595 12.058046 9.711138 8.584666 8.344894 28 C 12.872847 12.166357 9.906836 8.852484 8.463229 29 C 11.938295 11.099488 8.935601 7.939739 7.447978 30 C 10.575136 9.796209 7.606885 6.570269 6.118867 31 C 14.267918 13.502806 11.268891 10.247562 9.817239 32 H 1.080241 3.137399 4.463142 4.870779 5.412402 33 H 3.151307 1.079551 2.875807 4.062008 4.425205 34 H 5.110768 5.455492 4.160089 2.758290 2.217645 35 H 7.345349 6.894285 6.352765 5.386164 3.812809 36 H 5.942346 4.881271 2.756784 2.175370 2.211874 37 H 9.280258 9.329195 7.031032 5.733475 5.866056 38 H 11.216788 10.978749 8.584381 7.387158 7.378715 39 H 13.423844 12.994147 10.615814 9.476100 9.294750 40 H 12.359425 11.379095 9.330642 8.420096 7.826724 41 H 9.896112 8.990419 6.912955 5.949650 5.389233 42 H 4.146575 2.666699 1.086073 2.177740 2.915545 43 H 3.904365 3.175884 1.092815 2.119600 3.567091 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446211 0.000000 19 C 2.783706 2.389138 1.353592 0.000000 20 C 2.439564 2.727945 2.346356 1.338884 0.000000 21 C 2.639096 3.741280 4.074208 3.658821 2.644539 22 C 3.098169 4.146393 4.664866 4.599403 3.857611 23 C 4.748981 5.607830 6.339744 6.639407 6.124058 24 C 4.809511 5.543603 5.970583 6.148681 5.720027 25 C 6.041087 6.588747 6.823395 7.024982 6.759427 26 C 7.158762 7.707395 8.051331 8.348552 8.088248 27 C 8.344446 8.780586 8.990003 9.289374 9.132103 28 C 8.571638 8.888231 8.870644 9.091436 9.043271 29 C 7.673227 7.947966 7.781600 7.900412 7.884381 30 C 6.366707 6.747244 6.681387 6.777173 6.654813 31 C 9.926548 10.166121 10.062974 10.287640 10.314757 32 H 5.547814 6.175593 6.866406 6.523605 5.705712 33 H 5.512980 6.113566 6.001872 4.919420 3.920801 34 H 1.082050 2.112240 3.396721 3.865675 3.430141 35 H 3.310009 2.181164 1.088785 2.160804 3.326643 36 H 3.477892 4.395134 4.393110 3.715374 2.709099 37 H 5.579831 6.384036 7.202928 7.607947 7.135648 38 H 7.262733 7.902348 8.425745 8.775940 8.434518 39 H 9.230217 9.676668 9.956911 10.306541 10.140679 40 H 8.130343 8.300284 7.946967 7.990595 8.072240 41 H 5.773896 6.113835 5.893100 5.864588 5.763684 42 H 4.309113 5.251085 5.278643 4.281505 2.974921 43 H 4.676284 5.872752 6.294030 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133194 4.137144 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295524 7.319418 9.048559 9.453961 10.879263 33 H 5.003071 6.456260 8.792577 8.603281 9.779566 34 H 2.953563 3.063195 4.299889 4.663562 5.987676 35 H 4.923077 5.324920 6.754133 6.299682 6.963370 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865128 5.070742 4.653156 3.404466 40 H 6.953935 6.157760 5.889766 4.632821 3.404748 41 H 4.484928 3.744543 4.035299 2.679158 2.147676 42 H 2.758852 4.154232 6.485963 6.219217 7.372965 43 H 3.082870 4.119970 6.095544 6.159754 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912893 13.228053 13.598474 12.713152 11.340796 33 H 11.050918 12.175534 12.169820 11.034547 9.786442 34 H 6.960841 8.219534 8.620939 7.867484 6.542278 35 H 8.144951 8.962810 8.750874 7.671143 6.703884 36 H 6.255100 7.325345 7.327824 6.258793 4.971124 37 H 2.922568 4.252546 5.282359 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736013 9.783815 8.717423 7.449335 43 H 8.518327 9.747075 10.032129 9.150800 7.832881 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458574 4.166973 0.000000 34 H 10.007361 5.504128 6.080837 0.000000 35 H 9.852770 7.880502 6.996217 4.191200 0.000000 36 H 8.645956 6.865235 4.864252 3.963091 5.178159 37 H 6.621982 9.745315 9.770923 5.004972 7.557780 38 H 4.582941 11.781753 11.257392 6.905416 8.589166 39 H 2.675684 14.045631 13.147810 9.024881 9.917044 40 H 2.676306 13.175000 11.220770 8.448612 7.758319 41 H 4.595894 10.705867 8.914661 6.105229 5.945871 42 H 11.092668 5.195692 2.573310 4.785260 6.272281 43 H 11.397092 4.810912 3.530615 4.753932 7.326938 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591447 2.279726 0.000000 39 H 8.314092 4.705925 2.453799 0.000000 40 H 6.590620 6.321170 4.956566 4.303187 0.000000 41 H 4.194713 4.776292 4.296265 4.955353 2.475340 42 H 2.491787 7.491345 8.824391 10.690129 8.997658 43 H 3.227631 6.971423 8.519000 10.597363 9.609521 41 42 43 41 H 0.000000 42 H 6.657661 0.000000 43 H 7.235406 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8719641761 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 = 2863.8378162079 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000009 -0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2151 1825. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001375 -0.000000351 -0.000000088 2 9 -0.000000029 -0.000001571 0.000000136 3 9 -0.000000965 0.000001316 -0.000000003 4 8 0.000001123 0.000000696 -0.000000000 5 1 0.000001205 0.000000623 -0.000000276 6 7 0.000000123 0.000002030 0.000000021 7 7 0.000000817 0.000001563 -0.000000139 8 7 0.000000303 0.000001791 0.000000267 9 7 0.000000027 -0.000000167 -0.000000007 10 7 -0.000000946 -0.000001990 0.000000066 11 6 0.000000733 0.000001611 -0.000000049 12 6 -0.000000248 0.000001957 -0.000000275 13 6 0.000000258 0.000001688 -0.000000032 14 6 -0.000000029 0.000001068 -0.000000022 15 6 -0.000000063 0.000000106 -0.000000010 16 6 -0.000000022 -0.000000435 -0.000000041 17 6 -0.000000746 -0.000001199 -0.000000153 18 6 -0.000001092 -0.000000583 0.000000152 19 6 -0.000001546 -0.000000543 0.000000204 20 6 -0.000001457 0.000000679 0.000000062 21 6 0.000000191 0.000000560 0.000000121 22 6 0.000000358 0.000000204 -0.000000059 23 6 0.000001142 -0.000000629 -0.000000187 24 6 0.000000542 -0.000000658 0.000000049 25 6 0.000000197 -0.000000930 -0.000000013 26 6 0.000000685 -0.000001167 -0.000000072 27 6 0.000000363 -0.000001474 -0.000000087 28 6 -0.000000405 -0.000001434 0.000000105 29 6 -0.000000867 -0.000001171 0.000000035 30 6 -0.000000641 -0.000000797 0.000000062 31 6 -0.000000834 -0.000001658 0.000000138 32 1 0.000001044 0.000001458 -0.000000134 33 1 -0.000000727 0.000002378 0.000000051 34 1 0.000000599 -0.000000690 -0.000000065 35 1 -0.000001636 -0.000001377 0.000000267 36 1 -0.000000376 0.000000900 0.000000092 37 1 0.000001602 -0.000001033 -0.000000112 38 1 0.000001255 -0.000001320 -0.000000129 39 1 0.000000693 -0.000001776 -0.000000025 40 1 -0.000001491 -0.000001006 0.000000168 41 1 -0.000000918 -0.000000544 0.000000062 42 1 -0.000000290 0.000001880 0.000000029 43 1 0.000000693 0.000001993 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 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 0.000000317 RMS 0.000000077 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 25 49 DE= 2.91D-11 DEPred=-4.28D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 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 --- 0.00129 0.00195 0.00264 0.00599 0.01084 Eigenvalues --- 0.01170 0.01422 0.01492 0.01575 0.01806 Eigenvalues --- 0.01868 0.01890 0.01949 0.02025 0.02037 Eigenvalues --- 0.02096 0.02106 0.02151 0.02160 0.02190 Eigenvalues --- 0.02201 0.02212 0.02234 0.02256 0.02389 Eigenvalues --- 0.02445 0.02496 0.02555 0.02592 0.02718 Eigenvalues --- 0.02797 0.03532 0.04143 0.05226 0.05486 Eigenvalues --- 0.05555 0.05907 0.06432 0.07050 0.07434 Eigenvalues --- 0.07746 0.08252 0.09241 0.10300 0.12389 Eigenvalues --- 0.13167 0.13955 0.15430 0.15871 0.15965 Eigenvalues --- 0.16000 0.16005 0.16008 0.16051 0.16120 Eigenvalues --- 0.16574 0.17612 0.18191 0.19703 0.21017 Eigenvalues --- 0.21682 0.22079 0.22727 0.22916 0.23673 Eigenvalues --- 0.24004 0.24283 0.24459 0.24583 0.24962 Eigenvalues --- 0.24995 0.25175 0.25929 0.26289 0.27419 Eigenvalues --- 0.27951 0.29771 0.30134 0.30693 0.31892 Eigenvalues --- 0.32246 0.33134 0.34398 0.34707 0.34947 Eigenvalues --- 0.34985 0.35177 0.35232 0.35339 0.35414 Eigenvalues --- 0.35428 0.35472 0.35570 0.35716 0.35776 Eigenvalues --- 0.35977 0.36063 0.36510 0.38927 0.40324 Eigenvalues --- 0.42003 0.42441 0.42631 0.45833 0.46479 Eigenvalues --- 0.46659 0.47806 0.48231 0.48471 0.49100 Eigenvalues --- 0.50565 0.51280 0.51419 0.52574 0.53332 Eigenvalues --- 0.54612 0.56650 0.57027 0.58335 0.60502 Eigenvalues --- 0.64773 0.67500 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.46618311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86908 0.13092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 -0.00162 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 -3.13890 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 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.562238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726907 5.241238 7.313448 2 9 0 -1.081510 8.017151 3.886863 3 9 0 3.942204 9.708336 4.065587 4 8 0 3.113881 5.632788 4.849602 5 1 0 3.282237 5.418407 3.910341 6 7 0 5.206623 7.486687 0.927455 7 7 0 4.349710 6.049030 2.434267 8 7 0 4.957420 7.084186 3.062063 9 7 0 2.067088 7.504724 8.473853 10 7 0 -0.540230 9.410974 15.374002 11 6 0 4.523261 6.339406 1.157392 12 6 0 5.457269 7.928547 2.149213 13 6 0 4.960817 7.154178 4.513313 14 6 0 3.562565 6.916593 5.053942 15 6 0 2.450189 8.030539 4.955512 16 6 0 1.092323 7.559614 4.617148 17 6 0 0.152954 8.435558 4.211272 18 6 0 0.395488 9.854150 4.353767 19 6 0 1.685188 10.264588 4.333215 20 6 0 2.693340 9.394639 4.472585 21 6 0 3.119357 7.537994 6.306968 22 6 0 2.338077 6.871801 7.369176 23 6 0 1.066678 5.465539 8.879420 24 6 0 1.345878 6.720258 9.346061 25 6 0 0.942435 7.281843 10.649991 26 6 0 0.409247 6.470513 11.659532 27 6 0 0.024176 7.012952 12.874876 28 6 0 0.174691 8.386432 13.099335 29 6 0 0.712895 9.206862 12.101884 30 6 0 1.092357 8.653136 10.889258 31 6 0 -0.220599 8.953020 14.357337 32 1 0 4.143934 5.700315 0.373431 33 1 0 5.982963 8.833412 2.414347 34 1 0 0.856072 6.508042 4.713132 35 1 0 -0.443309 10.491825 4.628068 36 1 0 3.765198 8.310282 6.711897 37 1 0 0.508566 4.673567 9.356811 38 1 0 0.301018 5.402526 11.506853 39 1 0 -0.386357 6.377539 13.651147 40 1 0 0.830123 10.270076 12.277923 41 1 0 1.509517 9.282292 10.112278 42 1 0 5.360575 8.120277 4.807253 43 1 0 5.603782 6.364160 4.909183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228230 0.000000 3 F 5.950723 5.303749 0.000000 4 O 2.854391 4.920708 4.232125 0.000000 5 H 3.745875 5.079007 4.343172 0.978016 0.000000 6 N 7.611266 6.969943 4.047512 4.816611 4.108363 7 N 5.598039 5.956651 4.027131 2.744881 1.927687 8 N 5.648624 6.165988 2.987288 2.949658 2.510106 9 N 2.566248 5.587194 5.273023 4.211308 5.162843 10 N 9.354097 11.584045 12.168027 11.763936 12.726640 11 C 6.850008 6.455874 4.488309 4.014733 3.157073 12 C 6.914229 6.766307 3.022508 4.249009 3.759407 13 C 4.685965 6.135706 2.785993 2.416379 2.488796 14 C 3.358843 4.913323 2.985766 1.375218 1.905510 15 C 3.723332 3.689864 2.415176 2.490163 2.933926 16 C 3.612146 2.338420 3.611515 2.802390 3.143257 17 C 4.722764 1.343208 3.999950 4.126751 4.357312 18 C 5.640154 2.402933 3.561390 5.045335 5.310909 19 C 5.841025 3.592328 2.339906 4.874566 5.120045 20 C 5.123986 4.060793 1.350449 3.804013 4.058736 21 C 2.868276 4.871734 3.226647 2.398698 3.203592 22 C 1.742231 5.013174 4.640351 2.912950 3.868763 23 C 1.714200 6.004254 7.031569 4.523102 5.440834 24 C 2.542478 6.113672 6.599464 4.952430 5.915349 25 C 3.988983 7.097672 7.631570 6.409296 7.373598 26 C 4.704868 8.064045 8.979603 7.375091 8.331324 27 C 6.080111 9.111276 10.010975 8.709544 9.670596 28 C 6.765952 9.305056 9.876750 9.180386 10.144143 29 C 6.299485 8.492460 8.675366 8.434117 9.383778 30 C 4.982983 7.359600 7.469776 7.048865 7.997770 31 C 8.196735 10.547409 11.127423 10.608474 11.571649 32 H 7.363193 6.709486 5.453159 4.593656 3.651264 33 H 7.417474 7.262325 2.767089 4.940252 4.603713 34 H 3.020726 2.591208 4.492817 2.425365 2.778138 35 H 6.284089 2.660958 4.490319 6.026020 6.335171 36 H 3.733032 5.617591 2.998140 3.325857 4.055232 37 H 2.445799 6.605167 8.070676 5.293647 6.157278 38 H 4.432134 8.173855 9.336523 7.230782 8.160570 39 H 6.776687 9.925362 11.032389 9.501238 10.452838 40 H 7.123162 8.896061 8.800174 9.049858 9.978375 41 H 4.920449 6.860744 6.531612 6.602168 7.519053 42 H 5.270050 6.508319 2.254723 3.352167 3.524775 43 H 4.698043 6.962087 3.828317 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618611 6.149662 0.000000 10 N 15.666267 14.235551 13.682906 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188465 14.596664 13 C 3.609621 2.432537 1.452941 4.917563 12.381809 14 C 4.478373 2.869662 2.437476 3.778643 11.382376 15 C 4.911104 3.727095 3.281302 3.577984 10.926716 16 C 5.526899 4.202071 4.193244 3.978361 11.036425 17 C 6.101097 5.144514 5.121502 4.764447 11.226686 18 C 6.363294 5.813716 5.491122 5.028833 11.068765 19 C 5.631735 5.336349 4.736908 4.990749 11.295136 20 C 4.746032 4.253399 3.528998 4.469241 11.370889 21 C 5.770483 4.327655 3.756837 2.409101 9.955487 22 C 7.078305 5.392304 5.045522 1.301667 8.877459 23 C 9.190100 7.256636 7.183282 2.307288 7.767123 24 C 9.293314 7.566138 7.257018 1.377054 6.865379 25 C 10.618520 8.979281 8.586957 2.459695 5.389598 26 C 11.799360 10.040439 9.745714 3.737188 4.831677 27 C 13.031618 11.342210 10.983318 4.876919 3.509229 28 C 13.201687 11.689222 11.194515 5.074806 2.595170 29 C 12.166365 10.800979 10.209804 4.230097 3.509806 30 C 10.840909 9.427544 8.869346 2.846600 4.832451 31 C 14.559072 13.095055 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147059 33 H 2.151098 3.228110 2.128630 7.336014 14.520271 34 H 5.849478 4.196358 4.458590 4.074672 11.136912 35 H 7.392369 6.893782 6.575124 5.478589 10.800590 36 H 6.017955 4.873709 4.030632 2.576236 9.735517 37 H 10.051837 8.035415 8.076338 3.350232 7.729786 38 H 11.846195 9.955988 9.789001 4.091128 5.632956 39 H 13.942882 12.180174 11.882087 5.839033 3.491938 40 H 12.479348 11.273965 10.588510 4.862941 3.493083 41 H 10.062493 8.801848 8.150168 2.480941 5.648341 42 H 3.934205 3.308017 2.069228 4.966882 12.171342 43 H 4.155955 2.792349 2.085203 5.149366 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645781 4.114395 2.695700 1.577322 0.000000 16 C 5.022963 5.027878 3.891067 2.589664 1.476503 17 C 5.728842 5.713572 4.984848 3.826591 2.448515 18 C 6.293548 5.847189 5.306367 4.376055 2.812374 19 C 5.792026 4.945255 4.520712 3.905517 2.442019 20 C 4.865549 3.897022 3.187911 2.689654 1.467348 21 C 5.470439 4.785947 2.599132 1.467190 1.586449 22 C 6.606417 6.172040 3.887731 2.619482 2.679742 23 C 8.505371 8.404724 6.089229 4.792629 4.887779 24 C 8.791764 8.376044 6.050745 4.834722 4.713094 25 C 10.189208 9.647030 7.336383 6.189851 5.938094 26 C 11.279949 10.865291 8.500154 7.333227 7.179346 27 C 12.569602 12.058054 9.711133 8.584666 8.344900 28 C 12.872855 12.166366 9.906827 8.852484 8.463238 29 C 11.938304 11.099496 8.935589 7.939738 7.447990 30 C 10.575144 9.796217 7.606874 6.570268 6.118879 31 C 14.267927 13.502815 11.268882 10.247561 9.817249 32 H 1.080241 3.137398 4.463143 4.870781 5.412410 33 H 3.151306 1.079551 2.875808 4.062017 4.425225 34 H 5.110773 5.455504 4.160090 2.758291 2.217646 35 H 7.345406 6.894340 6.352766 5.386157 3.812805 36 H 5.942352 4.881281 2.756783 2.175372 2.211875 37 H 9.280263 9.329203 7.031034 5.733477 5.866054 38 H 11.216792 10.978758 8.584381 7.387161 7.378716 39 H 13.423849 12.994155 10.615811 9.476101 9.294755 40 H 12.359436 11.379103 9.330628 8.420094 7.826738 41 H 9.896121 8.990427 6.912940 5.949647 5.389247 42 H 4.146575 2.666700 1.086073 2.177740 2.915541 43 H 3.904366 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389134 1.353590 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741271 4.074191 3.658806 2.644538 22 C 3.098169 4.146379 4.664842 4.599383 3.857611 23 C 4.748976 5.607808 6.339711 6.639383 6.124055 24 C 4.809514 5.543589 5.970554 6.148661 5.720029 25 C 6.041095 6.588736 6.823368 7.024963 6.759432 26 C 7.158764 7.707377 8.051297 8.348529 8.088250 27 C 8.344451 8.780571 8.989971 9.289353 9.132106 28 C 8.571650 8.888225 8.870621 9.091421 9.043279 29 C 7.673244 7.947968 7.781583 7.900402 7.884391 30 C 6.366723 6.747245 6.681370 6.777162 6.654822 31 C 9.926562 10.166117 10.062952 10.287626 10.314765 32 H 5.547833 6.175638 6.866459 6.523643 5.705727 33 H 5.513007 6.113610 6.001927 4.919471 3.920834 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395126 4.393092 3.715358 2.709101 37 H 5.579825 6.384012 7.202894 7.607921 7.135644 38 H 7.262729 7.902323 8.425706 8.775913 8.434518 39 H 9.230219 9.676649 9.956876 10.306517 10.140682 40 H 8.130364 8.300293 7.946958 7.990591 8.072252 41 H 5.773918 6.113844 5.893092 5.864583 5.763696 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270232 2.794429 29 C 6.492860 5.521979 4.950448 3.765426 2.422061 30 C 5.133191 4.137143 3.768406 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295529 7.319423 9.048562 9.453967 10.879270 33 H 5.003083 6.456271 8.792587 8.603292 9.779577 34 H 2.953569 3.063205 4.299898 4.663579 5.987697 35 H 4.923050 5.324881 6.754081 6.299633 6.963321 36 H 1.085130 2.130239 4.480260 3.914091 4.953208 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288248 4.840325 2.737445 2.738096 2.162744 39 H 8.220319 6.865129 5.070743 4.653156 3.404466 40 H 6.953931 6.157759 5.889766 4.632821 3.404748 41 H 4.484924 3.744541 4.035300 2.679157 2.147676 42 H 2.758850 4.154231 6.485964 6.219214 7.372959 43 H 3.082865 4.119963 6.095541 6.159744 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598484 12.713163 11.340807 33 H 11.050929 12.175545 12.169831 11.034557 9.786452 34 H 6.960856 8.219553 8.620964 7.867514 6.542307 35 H 8.144894 8.962754 8.750827 7.671106 6.703846 36 H 6.255098 7.325341 7.327817 6.258783 4.971114 37 H 2.922568 4.252545 5.282360 5.303578 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392173 2.144487 1.083308 42 H 8.613425 9.736009 9.783806 8.717409 7.449322 43 H 8.518317 9.747062 10.032109 9.150775 7.832858 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007388 5.504132 6.080852 0.000000 35 H 9.852725 7.880565 6.996275 4.191200 0.000000 36 H 8.645949 6.865240 4.864266 3.963098 5.178128 37 H 6.621983 9.745318 9.770933 5.004978 7.557725 38 H 4.582941 11.781756 11.257403 6.905425 8.589102 39 H 2.675683 14.045637 13.147822 9.024897 9.916983 40 H 2.676306 13.175014 11.220779 8.448646 7.758291 41 H 4.595894 10.705879 8.914670 6.105262 5.945845 42 H 11.092658 5.195692 2.573311 4.785259 6.272274 43 H 11.397071 4.810914 3.530607 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591448 2.279723 0.000000 39 H 8.314090 4.705925 2.453800 0.000000 40 H 6.590607 6.321171 4.956566 4.303186 0.000000 41 H 4.194698 4.776293 4.296265 4.955353 2.475341 42 H 2.491786 7.491347 8.824394 10.690127 8.997640 43 H 3.227624 6.971422 8.518996 10.597353 9.609492 41 42 43 41 H 0.000000 42 H 6.657643 0.000000 43 H 7.235378 1.775806 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): 0.3258594 0.0643688 0.0619615 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 2863.8712580824 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 = 2863.8371101364 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.89D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2251 2160. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000000270 -0.000000093 2 9 -0.000000338 -0.000001732 -0.000000032 3 9 -0.000001471 0.000001097 0.000000332 4 8 0.000001018 0.000000422 -0.000000354 5 1 0.000001201 0.000000762 0.000000056 6 7 0.000000035 0.000002118 -0.000000312 7 7 0.000001092 0.000001642 -0.000000097 8 7 0.000000177 0.000001855 -0.000000241 9 7 -0.000000045 -0.000000098 -0.000000114 10 7 -0.000001058 -0.000001939 0.000000059 11 6 0.000000412 0.000001301 0.000000042 12 6 -0.000000264 0.000002077 0.000000618 13 6 0.000000492 0.000001638 -0.000000116 14 6 0.000000408 0.000001126 -0.000000089 15 6 -0.000000419 0.000000359 -0.000000234 16 6 0.000000114 -0.000000381 0.000000204 17 6 -0.000000474 -0.000000978 0.000000129 18 6 -0.000001515 -0.000001235 0.000000185 19 6 -0.000001047 0.000000170 -0.000000048 20 6 -0.000000857 0.000000325 0.000000015 21 6 0.000000125 0.000000355 0.000000341 22 6 0.000000498 0.000000171 -0.000000089 23 6 0.000001253 -0.000000740 -0.000000111 24 6 0.000000493 -0.000000590 -0.000000040 25 6 0.000000175 -0.000000821 0.000000019 26 6 0.000000715 -0.000001301 -0.000000101 27 6 0.000000316 -0.000001525 0.000000081 28 6 -0.000000424 -0.000001561 -0.000000127 29 6 -0.000000912 -0.000000913 0.000000078 30 6 -0.000000624 -0.000000894 -0.000000003 31 6 -0.000000690 -0.000001669 0.000000276 32 1 0.000001022 0.000001466 -0.000000158 33 1 -0.000000742 0.000002415 0.000000043 34 1 0.000000598 -0.000000569 -0.000000008 35 1 -0.000001674 -0.000001236 0.000000058 36 1 -0.000000392 0.000000918 -0.000000091 37 1 0.000001664 -0.000001072 -0.000000139 38 1 0.000001286 -0.000001275 -0.000000080 39 1 0.000000731 -0.000001792 -0.000000063 40 1 -0.000001516 -0.000001032 0.000000117 41 1 -0.000000965 -0.000000513 0.000000102 42 1 -0.000000338 0.000001860 0.000000012 43 1 0.000000689 0.000002058 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 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 0.000000678 RMS 0.000000113 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 25 50 DE= 7.73D-12 DEPred=-1.56D-11 R=-4.95D-01 Trust test=-4.95D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 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 --- 0.00133 0.00245 0.00309 0.00925 0.01084 Eigenvalues --- 0.01198 0.01390 0.01542 0.01586 0.01755 Eigenvalues --- 0.01808 0.01886 0.01949 0.01991 0.02096 Eigenvalues --- 0.02108 0.02151 0.02156 0.02160 0.02186 Eigenvalues --- 0.02197 0.02207 0.02213 0.02246 0.02359 Eigenvalues --- 0.02444 0.02475 0.02527 0.02562 0.02663 Eigenvalues --- 0.02830 0.03347 0.04056 0.05123 0.05534 Eigenvalues --- 0.05737 0.05901 0.06588 0.07053 0.07340 Eigenvalues --- 0.07690 0.08276 0.09115 0.09911 0.12392 Eigenvalues --- 0.12931 0.13431 0.15686 0.15864 0.15966 Eigenvalues --- 0.15999 0.16004 0.16008 0.16047 0.16133 Eigenvalues --- 0.16499 0.17686 0.18115 0.19662 0.21034 Eigenvalues --- 0.21999 0.22120 0.22631 0.22951 0.23820 Eigenvalues --- 0.24075 0.24295 0.24405 0.24724 0.24977 Eigenvalues --- 0.24999 0.25042 0.25914 0.26164 0.27564 Eigenvalues --- 0.28392 0.29454 0.30487 0.30742 0.32129 Eigenvalues --- 0.32239 0.33203 0.34339 0.34733 0.34974 Eigenvalues --- 0.35027 0.35147 0.35244 0.35337 0.35410 Eigenvalues --- 0.35427 0.35490 0.35555 0.35724 0.35760 Eigenvalues --- 0.35977 0.36070 0.36550 0.39221 0.40345 Eigenvalues --- 0.42009 0.42551 0.43718 0.45826 0.46417 Eigenvalues --- 0.46540 0.47434 0.47854 0.48692 0.49137 Eigenvalues --- 0.50368 0.51246 0.51410 0.52535 0.53583 Eigenvalues --- 0.54495 0.56603 0.57349 0.58311 0.60712 Eigenvalues --- 0.64800 0.67449 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.15129393D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.25188 0.54071 0.20741 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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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 -3.13890 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 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.195556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726914 5.241235 7.313452 2 9 0 -1.081501 8.017160 3.886860 3 9 0 3.942220 9.708337 4.065612 4 8 0 3.113878 5.632787 4.849601 5 1 0 3.282234 5.418405 3.910341 6 7 0 5.206600 7.486693 0.927452 7 7 0 4.349707 6.049025 2.434264 8 7 0 4.957415 7.084183 3.062060 9 7 0 2.067091 7.504723 8.473855 10 7 0 -0.540244 9.410975 15.373996 11 6 0 4.523248 6.339407 1.157389 12 6 0 5.457251 7.928552 2.149210 13 6 0 4.960819 7.154170 4.513311 14 6 0 3.562567 6.916590 5.053944 15 6 0 2.450195 8.030541 4.955518 16 6 0 1.092328 7.559620 4.617155 17 6 0 0.152963 8.435565 4.211271 18 6 0 0.395501 9.854156 4.353759 19 6 0 1.685202 10.264593 4.333212 20 6 0 2.693351 9.394641 4.472593 21 6 0 3.119365 7.537989 6.306972 22 6 0 2.338083 6.871798 7.369179 23 6 0 1.066683 5.465537 8.879423 24 6 0 1.345881 6.720256 9.346062 25 6 0 0.942435 7.281842 10.649992 26 6 0 0.409259 6.470510 11.659537 27 6 0 0.024185 7.012950 12.874880 28 6 0 0.174684 8.386432 13.099333 29 6 0 0.712877 9.206865 12.101877 30 6 0 1.092342 8.653138 10.889252 31 6 0 -0.220609 8.953020 14.357333 32 1 0 4.143920 5.700316 0.373428 33 1 0 5.982940 8.833419 2.414344 34 1 0 0.856073 6.508049 4.713146 35 1 0 -0.443296 10.491835 4.628050 36 1 0 3.765210 8.310274 6.711900 37 1 0 0.508571 4.673565 9.356814 38 1 0 0.301044 5.402521 11.506863 39 1 0 -0.386339 6.377535 13.651154 40 1 0 0.830092 10.270081 12.277911 41 1 0 1.509493 9.282295 10.112269 42 1 0 5.360583 8.120265 4.807253 43 1 0 5.603781 6.364147 4.909174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228240 0.000000 3 F 5.950718 5.303754 0.000000 4 O 2.854390 4.920702 4.232126 0.000000 5 H 3.745875 5.079003 4.343180 0.978015 0.000000 6 N 7.611262 6.969915 4.047519 4.816608 4.108361 7 N 5.598039 5.956645 4.027146 2.744883 1.927688 8 N 5.648622 6.165975 2.987293 2.949658 2.510105 9 N 2.566249 5.587195 5.273009 4.211308 5.162844 10 N 9.354096 11.584040 12.168010 11.763936 12.726640 11 C 6.850006 6.455857 4.488323 4.014731 3.157072 12 C 6.914223 6.766281 3.022507 4.249005 3.759404 13 C 4.685963 6.135701 2.785991 2.416379 2.488794 14 C 3.358842 4.913320 2.985764 1.375218 1.905511 15 C 3.723335 3.689863 2.415175 2.490164 2.933930 16 C 3.612151 2.338420 3.611519 2.802388 3.143259 17 C 4.722774 1.343208 3.999954 4.126747 4.357310 18 C 5.640167 2.402933 3.561391 5.045333 5.310907 19 C 5.841036 3.592330 2.339906 4.874566 5.120046 20 C 5.123989 4.060794 1.350449 3.804013 4.058739 21 C 2.868276 4.871737 3.226638 2.398698 3.203593 22 C 1.742231 5.013178 4.640341 2.912950 3.868764 23 C 1.714200 6.004262 7.031560 4.523101 5.440833 24 C 2.542478 6.113676 6.599451 4.952430 5.915349 25 C 3.988983 7.097672 7.631555 6.409296 7.373598 26 C 4.704868 8.064055 8.979589 7.375090 8.331323 27 C 6.080110 9.111283 10.010960 8.709543 9.670596 28 C 6.765951 9.305053 9.876733 9.180386 10.144142 29 C 6.299484 8.492449 8.675349 8.434117 9.383778 30 C 4.982982 7.359589 7.469760 7.048866 7.997771 31 C 8.196734 10.547405 11.127406 10.608473 11.571649 32 H 7.363193 6.709471 5.453176 4.593656 3.651264 33 H 7.417466 7.262294 2.767075 4.940247 4.603710 34 H 3.020725 2.591208 4.492821 2.425363 2.778143 35 H 6.284107 2.660956 4.490318 6.026020 6.335170 36 H 3.733031 5.617596 2.998124 3.325857 4.055232 37 H 2.445800 6.605175 8.070668 5.293647 6.157277 38 H 4.432134 8.173873 9.336510 7.230780 8.160569 39 H 6.776687 9.925374 11.032374 9.501237 10.452837 40 H 7.123162 8.896042 8.800156 9.049859 9.978376 41 H 4.920449 6.860724 6.531595 6.602168 7.519054 42 H 5.270048 6.508318 2.254719 3.352167 3.524774 43 H 4.698040 6.962082 3.828314 2.595776 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186473 1.354617 0.000000 9 N 8.173435 6.618613 6.149662 0.000000 10 N 15.666261 14.235554 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805212 15.400825 12 C 1.323162 2.200120 1.340183 7.188459 14.596661 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478370 2.869665 2.437475 3.778643 11.382377 15 C 4.911096 3.727100 3.281300 3.577981 10.926711 16 C 5.526885 4.202074 4.193239 3.978356 11.036415 17 C 6.101072 5.144510 5.121491 4.764449 11.226683 18 C 6.363264 5.813710 5.491110 5.028841 11.068770 19 C 5.631712 5.336347 4.736899 4.990756 11.295140 20 C 4.746021 4.253404 3.528995 4.469238 11.370883 21 C 5.770478 4.327657 3.756836 2.409101 9.955488 22 C 7.078301 5.392307 5.045521 1.301667 8.877459 23 C 9.190095 7.256637 7.183280 2.307288 7.767122 24 C 9.293309 7.566140 7.257017 1.377054 6.865379 25 C 10.618515 8.979283 8.586957 2.459695 5.389598 26 C 11.799354 10.040439 9.745712 3.737188 4.831677 27 C 13.031612 11.342211 10.983317 4.876918 3.509229 28 C 13.201681 11.689224 11.194516 5.074806 2.595170 29 C 12.166360 10.800982 10.209807 4.230098 3.509806 30 C 10.840903 9.427548 8.869348 2.846601 4.832451 31 C 14.559067 13.095058 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147056 33 H 2.151098 3.228110 2.128630 7.336005 14.520265 34 H 5.849471 4.196365 4.458589 4.074660 11.136895 35 H 7.392336 6.893775 6.575112 5.478604 10.800603 36 H 6.017951 4.873710 4.030630 2.576239 9.735522 37 H 10.051832 8.035416 8.076337 3.350232 7.729783 38 H 11.846189 9.955987 9.788997 4.091126 5.632956 39 H 13.942877 12.180175 11.882086 5.839032 3.491938 40 H 12.479343 11.273969 10.588514 4.862943 3.493083 41 H 10.062488 8.801852 8.150172 2.480944 5.648341 42 H 3.934207 3.308017 2.069229 4.966885 12.171350 43 H 4.155957 2.792343 2.085203 5.149373 12.511783 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612668 1.517839 0.000000 15 C 4.645780 4.114384 2.695702 1.577323 0.000000 16 C 5.022958 5.027863 3.891066 2.589663 1.476502 17 C 5.728827 5.713548 4.984845 3.826589 2.448514 18 C 6.293531 5.847161 5.306365 4.376055 2.812374 19 C 5.792016 4.945231 4.520712 3.905519 2.442021 20 C 4.865548 3.897008 3.187912 2.689655 1.467348 21 C 5.470438 4.785941 2.599132 1.467190 1.586450 22 C 6.606415 6.172035 3.887732 2.619481 2.679741 23 C 8.505369 8.404719 6.089229 4.792628 4.887779 24 C 8.791762 8.376039 6.050748 4.834721 4.713092 25 C 10.189206 9.647025 7.336386 6.189851 5.938090 26 C 11.279947 10.865285 8.500155 7.333225 7.179344 27 C 12.569599 12.058049 9.711135 8.584665 8.344897 28 C 12.872853 12.166362 9.906832 8.852484 8.463233 29 C 11.938302 11.099493 8.935598 7.939739 7.447983 30 C 10.575142 9.796214 7.606882 6.570270 6.118872 31 C 14.267925 13.502811 11.268888 10.247562 9.817244 32 H 1.080241 3.137398 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875808 4.062010 4.425208 34 H 5.110775 5.455495 4.160089 2.758289 2.217645 35 H 7.345387 6.894311 6.352766 5.386159 3.812806 36 H 5.942351 4.881276 2.756783 2.175371 2.211875 37 H 9.280260 9.329198 7.031034 5.733476 5.866054 38 H 11.216790 10.978751 8.584378 7.387158 7.378716 39 H 13.423847 12.994149 10.615811 9.476100 9.294753 40 H 12.359434 11.379101 9.330639 8.420097 7.826730 41 H 9.896120 8.990424 6.912952 5.949650 5.389238 42 H 4.146576 2.666701 1.086073 2.177740 2.915543 43 H 3.904363 3.175884 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639096 3.741276 4.074199 3.658814 2.644539 22 C 3.098168 4.146384 4.664851 4.599392 3.857611 23 C 4.748976 5.607815 6.339724 6.639393 6.124055 24 C 4.809510 5.543593 5.970565 6.148669 5.720027 25 C 6.041088 6.588738 6.823377 7.024970 6.759428 26 C 7.158763 7.707385 8.051313 8.348540 8.088249 27 C 8.344448 8.780577 8.989985 9.289362 9.132104 28 C 8.571641 8.888224 8.870627 9.091426 9.043273 29 C 7.673230 7.947960 7.781583 7.900402 7.884383 30 C 6.366710 6.747237 6.681370 6.777163 6.654815 31 C 9.926552 10.166115 10.062958 10.287630 10.314759 32 H 5.547832 6.175626 6.866444 6.523634 5.705729 33 H 5.512986 6.113580 6.001891 4.919437 3.920811 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310007 2.181164 1.088785 2.160804 3.326643 36 H 3.477893 4.395131 4.393101 3.715367 2.709101 37 H 5.579826 6.384020 7.202906 7.607932 7.135645 38 H 7.262733 7.902338 8.425727 8.775927 8.434518 39 H 9.230218 9.676659 9.956893 10.306529 10.140680 40 H 8.130348 8.300279 7.946952 7.990587 8.072243 41 H 5.773900 6.113829 5.893084 5.864578 5.763686 42 H 4.309114 5.251087 5.278643 4.281505 2.974922 43 H 4.676285 5.872756 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295529 7.319422 9.048561 9.453965 10.879268 33 H 5.003074 6.456263 8.792580 8.603284 9.779569 34 H 2.953566 3.063198 4.299890 4.663568 5.987684 35 H 4.923062 5.324897 6.754101 6.299651 6.963339 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035298 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219216 7.372963 43 H 3.082867 4.119966 6.095542 6.159749 7.451664 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228058 13.598481 12.713160 11.340804 33 H 11.050920 12.175536 12.169824 11.034551 9.786446 34 H 6.960848 8.219542 8.620948 7.867494 6.542287 35 H 8.144919 8.962778 8.750843 7.671113 6.703853 36 H 6.255098 7.325343 7.327822 6.258791 4.971122 37 H 2.922568 4.252545 5.282358 5.303576 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736011 9.783812 8.717420 7.449332 43 H 8.518319 9.747067 10.032120 9.150790 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458577 4.166973 0.000000 34 H 10.007371 5.504136 6.080838 0.000000 35 H 9.852740 7.880546 6.996238 4.191199 0.000000 36 H 8.645954 6.865240 4.864256 3.963094 5.178143 37 H 6.621981 9.745317 9.770926 5.004972 7.557746 38 H 4.582941 11.781754 11.257393 6.905421 8.589134 39 H 2.675683 14.045635 13.147813 9.024889 9.917012 40 H 2.676306 13.175011 11.220775 8.448623 7.758290 41 H 4.595894 10.705877 8.914666 6.105238 5.945841 42 H 11.092665 5.195693 2.573311 4.785259 6.272278 43 H 11.397083 4.810910 3.530615 4.753932 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279727 0.000000 39 H 8.314090 4.705925 2.453800 0.000000 40 H 6.590617 6.321168 4.956566 4.303187 0.000000 41 H 4.194710 4.776290 4.296265 4.955353 2.475341 42 H 2.491786 7.491346 8.824389 10.690127 8.997654 43 H 3.227627 6.971423 8.518993 10.597355 9.609511 41 42 43 41 H 0.000000 42 H 6.657658 0.000000 43 H 7.235398 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715372263 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 = 2863.8373892704 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 2353 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001212 -0.000000208 -0.000000166 2 9 -0.000000377 -0.000001731 -0.000000019 3 9 -0.000001353 0.000001002 0.000000046 4 8 0.000001082 0.000000578 -0.000000098 5 1 0.000001230 0.000000860 -0.000000091 6 7 0.000000112 0.000001837 0.000000005 7 7 0.000000713 0.000001434 -0.000000115 8 7 0.000000161 0.000001809 -0.000000201 9 7 0.000000073 -0.000000171 0.000000034 10 7 -0.000000984 -0.000001962 0.000000100 11 6 0.000000625 0.000001627 -0.000000090 12 6 -0.000000089 0.000002205 0.000000227 13 6 0.000000120 0.000001650 0.000000081 14 6 0.000000511 0.000000929 -0.000000218 15 6 -0.000000207 0.000000190 0.000000151 16 6 -0.000000111 -0.000000477 -0.000000078 17 6 -0.000000276 -0.000000911 0.000000138 18 6 -0.000001303 -0.000000851 0.000000163 19 6 -0.000001670 -0.000000197 0.000000182 20 6 -0.000000711 0.000000609 0.000000031 21 6 -0.000000075 0.000000492 0.000000106 22 6 0.000000465 0.000000047 -0.000000082 23 6 0.000001283 -0.000000717 -0.000000043 24 6 0.000000427 -0.000000533 -0.000000104 25 6 0.000000185 -0.000000820 -0.000000013 26 6 0.000000588 -0.000001212 -0.000000076 27 6 0.000000319 -0.000001411 -0.000000014 28 6 -0.000000425 -0.000001475 0.000000017 29 6 -0.000000890 -0.000001103 0.000000211 30 6 -0.000000529 -0.000000897 0.000000037 31 6 -0.000000719 -0.000001714 0.000000065 32 1 0.000001051 0.000001441 -0.000000112 33 1 -0.000000682 0.000002398 0.000000041 34 1 0.000000602 -0.000000629 -0.000000102 35 1 -0.000001592 -0.000001326 0.000000195 36 1 -0.000000386 0.000000956 -0.000000019 37 1 0.000001662 -0.000001089 -0.000000153 38 1 0.000001194 -0.000001290 -0.000000125 39 1 0.000000660 -0.000001781 -0.000000077 40 1 -0.000001433 -0.000001037 0.000000148 41 1 -0.000000903 -0.000000525 0.000000099 42 1 -0.000000306 0.000001961 -0.000000004 43 1 0.000000743 0.000002044 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000252 RMS 0.000000073 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 25 51 DE= -1.05D-11 DEPred=-3.20D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 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 --- 0.00027 0.00209 0.00320 0.00900 0.01083 Eigenvalues --- 0.01240 0.01454 0.01553 0.01629 0.01799 Eigenvalues --- 0.01840 0.01888 0.01956 0.02022 0.02094 Eigenvalues --- 0.02104 0.02151 0.02159 0.02187 0.02193 Eigenvalues --- 0.02201 0.02211 0.02225 0.02243 0.02342 Eigenvalues --- 0.02452 0.02500 0.02557 0.02581 0.02719 Eigenvalues --- 0.02831 0.03546 0.04483 0.05235 0.05413 Eigenvalues --- 0.05824 0.05935 0.06701 0.07141 0.07515 Eigenvalues --- 0.07836 0.08339 0.09268 0.10223 0.12419 Eigenvalues --- 0.13038 0.14519 0.15651 0.15871 0.15965 Eigenvalues --- 0.15997 0.16004 0.16007 0.16065 0.16131 Eigenvalues --- 0.16563 0.17513 0.18291 0.19722 0.21035 Eigenvalues --- 0.21918 0.22293 0.22771 0.22898 0.23683 Eigenvalues --- 0.24026 0.24251 0.24419 0.24701 0.24839 Eigenvalues --- 0.24993 0.25026 0.25958 0.26548 0.27585 Eigenvalues --- 0.27976 0.29717 0.30722 0.30880 0.32196 Eigenvalues --- 0.32339 0.33233 0.34410 0.34815 0.34973 Eigenvalues --- 0.35055 0.35205 0.35241 0.35339 0.35417 Eigenvalues --- 0.35427 0.35481 0.35566 0.35731 0.35810 Eigenvalues --- 0.35976 0.36076 0.36563 0.39990 0.40332 Eigenvalues --- 0.41993 0.42550 0.44195 0.45842 0.46572 Eigenvalues --- 0.46700 0.47805 0.48010 0.48680 0.49179 Eigenvalues --- 0.50713 0.51290 0.51550 0.52506 0.53645 Eigenvalues --- 0.54623 0.56652 0.57582 0.58190 0.60717 Eigenvalues --- 0.64843 0.67860 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.24548977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46928 0.53072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77288 0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 -0.00000 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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 -3.13890 -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 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.777874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726921 5.241232 7.313456 2 9 0 -1.081500 8.017152 3.886861 3 9 0 3.942219 9.708333 4.065612 4 8 0 3.113882 5.632786 4.849604 5 1 0 3.282234 5.418405 3.910342 6 7 0 5.206598 7.486699 0.927452 7 7 0 4.349696 6.049034 2.434262 8 7 0 4.957412 7.084186 3.062060 9 7 0 2.067094 7.504721 8.473856 10 7 0 -0.540252 9.410979 15.373993 11 6 0 4.523237 6.339418 1.157387 12 6 0 5.457253 7.928553 2.149210 13 6 0 4.960820 7.154170 4.513310 14 6 0 3.562570 6.916588 5.053945 15 6 0 2.450195 8.030539 4.955520 16 6 0 1.092329 7.559615 4.617158 17 6 0 0.152964 8.435559 4.211272 18 6 0 0.395501 9.854150 4.353756 19 6 0 1.685201 10.264589 4.333209 20 6 0 2.693350 9.394638 4.472593 21 6 0 3.119368 7.537988 6.306973 22 6 0 2.338087 6.871797 7.369181 23 6 0 1.066690 5.465535 8.879426 24 6 0 1.345885 6.720255 9.346064 25 6 0 0.942437 7.281842 10.649993 26 6 0 0.409251 6.470512 11.659534 27 6 0 0.024175 7.012953 12.874876 28 6 0 0.174682 8.386434 13.099331 29 6 0 0.712884 9.206864 12.101879 30 6 0 1.092351 8.653137 10.889256 31 6 0 -0.220615 8.953024 14.357330 32 1 0 4.143903 5.700332 0.373426 33 1 0 5.982950 8.833416 2.414346 34 1 0 0.856075 6.508045 4.713151 35 1 0 -0.443298 10.491830 4.628042 36 1 0 3.765212 8.310275 6.711900 37 1 0 0.508580 4.673562 9.356818 38 1 0 0.301029 5.402524 11.506858 39 1 0 -0.386357 6.377540 13.651148 40 1 0 0.830106 10.270079 12.277915 41 1 0 1.509510 9.282292 10.112275 42 1 0 5.360584 8.120266 4.807253 43 1 0 5.603784 6.364147 4.909171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228241 0.000000 3 F 5.950717 5.303754 0.000000 4 O 2.854390 4.920702 4.232124 0.000000 5 H 3.745874 5.078997 4.343175 0.978015 0.000000 6 N 7.611263 6.969911 4.047513 4.816610 4.108363 7 N 5.598038 5.956629 4.027134 2.744882 1.927688 8 N 5.648621 6.165970 2.987286 2.949658 2.510106 9 N 2.566248 5.587196 5.273008 4.211308 5.162842 10 N 9.354096 11.584036 12.168009 11.763936 12.726639 11 C 6.850005 6.455843 4.488312 4.014732 3.157073 12 C 6.914225 6.766283 3.022506 4.249007 3.759406 13 C 4.685963 6.135700 2.785988 2.416378 2.488795 14 C 3.358841 4.913320 2.985762 1.375218 1.905510 15 C 3.723334 3.689863 2.415174 2.490164 2.933927 16 C 3.612150 2.338420 3.611518 2.802388 3.143255 17 C 4.722775 1.343208 3.999954 4.126747 4.357305 18 C 5.640170 2.402933 3.561390 5.045332 5.310902 19 C 5.841038 3.592331 2.339906 4.874566 5.120042 20 C 5.123989 4.060794 1.350449 3.804013 4.058735 21 C 2.868275 4.871738 3.226636 2.398698 3.203591 22 C 1.742231 5.013180 4.640340 2.912950 3.868763 23 C 1.714200 6.004263 7.031559 4.523101 5.440832 24 C 2.542478 6.113676 6.599450 4.952430 5.915348 25 C 3.988983 7.097672 7.631554 6.409296 7.373597 26 C 4.704868 8.064049 8.979588 7.375091 8.331323 27 C 6.080110 9.111276 10.010959 8.709544 9.670595 28 C 6.765952 9.305051 9.876732 9.180386 10.144141 29 C 6.299485 8.492453 8.675348 8.434117 9.383776 30 C 4.982983 7.359595 7.469759 7.048865 7.997769 31 C 8.196735 10.547403 11.127405 10.608473 11.571648 32 H 7.363192 6.709451 5.453164 4.593656 3.651265 33 H 7.417469 7.262303 2.767081 4.940250 4.603713 34 H 3.020724 2.591207 4.492821 2.425364 2.778141 35 H 6.284113 2.660956 4.490318 6.026021 6.335165 36 H 3.733031 5.617596 2.998122 3.325857 4.055232 37 H 2.445799 6.605178 8.070667 5.293646 6.157276 38 H 4.432134 8.173862 9.336510 7.230781 8.160570 39 H 6.776686 9.925364 11.032373 9.501237 10.452837 40 H 7.123162 8.896050 8.800155 9.049858 9.978374 41 H 4.920449 6.860735 6.531594 6.602167 7.519052 42 H 5.270047 6.508318 2.254717 3.352167 3.524775 43 H 4.698041 6.962081 3.828312 2.595775 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618610 6.149661 0.000000 10 N 15.666259 14.235550 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805209 15.400821 12 C 1.323162 2.200120 1.340183 7.188460 14.596661 13 C 3.609621 2.432537 1.452941 4.917567 12.381818 14 C 4.478370 2.869661 2.437475 3.778643 11.382377 15 C 4.911094 3.727090 3.281297 3.577980 10.926709 16 C 5.526884 4.202062 4.193236 3.978355 11.036411 17 C 6.101068 5.144495 5.121486 4.764450 11.226679 18 C 6.363257 5.813693 5.491103 5.028844 11.068769 19 C 5.631704 5.336332 4.736892 4.990759 11.295140 20 C 4.746016 4.253391 3.528989 4.469238 11.370882 21 C 5.770477 4.327653 3.756835 2.409101 9.955489 22 C 7.078300 5.392303 5.045520 1.301667 8.877460 23 C 9.190095 7.256635 7.183280 2.307288 7.767122 24 C 9.293308 7.566137 7.257017 1.377054 6.865379 25 C 10.618514 8.979279 8.586956 2.459695 5.389598 26 C 11.799354 10.040438 9.745714 3.737188 4.831677 27 C 13.031612 11.342209 10.983318 4.876919 3.509229 28 C 13.201680 11.689221 11.194516 5.074807 2.595170 29 C 12.166357 10.800977 10.209805 4.230097 3.509806 30 C 10.840901 9.427542 8.869346 2.846601 4.832451 31 C 14.559065 13.095054 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554878 16.147050 33 H 2.151098 3.228110 2.128630 7.336009 14.520268 34 H 5.849473 4.196357 4.458588 4.074658 11.136889 35 H 7.392327 6.893758 6.575105 5.478611 10.800606 36 H 6.017949 4.873706 4.030629 2.576240 9.735524 37 H 10.051832 8.035414 8.076336 3.350232 7.729784 38 H 11.846191 9.955987 9.789000 4.091127 5.632956 39 H 13.942877 12.180174 11.882088 5.839033 3.491939 40 H 12.479339 11.273963 10.588511 4.862942 3.493083 41 H 10.062484 8.801846 8.150168 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171352 43 H 4.155956 2.792347 2.085203 5.149375 12.511789 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054525 3.612670 1.517839 0.000000 15 C 4.645773 4.114386 2.695702 1.577324 0.000000 16 C 5.022949 5.027866 3.891065 2.589663 1.476502 17 C 5.728814 5.713549 4.984844 3.826589 2.448514 18 C 6.293514 5.847160 5.306363 4.376055 2.812374 19 C 5.792000 4.945229 4.520710 3.905520 2.442022 20 C 4.865536 3.897008 3.187910 2.689654 1.467347 21 C 5.470435 4.785942 2.599133 1.467190 1.586450 22 C 6.606413 6.172036 3.887732 2.619481 2.679741 23 C 8.505368 8.404720 6.089229 4.792628 4.887778 24 C 8.791760 8.376040 6.050748 4.834721 4.713091 25 C 10.189203 9.647025 7.336387 6.189851 5.938089 26 C 11.279945 10.865287 8.500158 7.333226 7.179341 27 C 12.569597 12.058050 9.711138 8.584666 8.344895 28 C 12.872849 12.166362 9.906834 8.852484 8.463232 29 C 11.938297 11.099492 8.935597 7.939738 7.447982 30 C 10.575138 9.796213 7.606881 6.570269 6.118872 31 C 14.267921 13.502811 11.268890 10.247562 9.817242 32 H 1.080241 3.137399 4.463142 4.870779 5.412402 33 H 3.151307 1.079551 2.875808 4.062013 4.425215 34 H 5.110770 5.455500 4.160090 2.758290 2.217645 35 H 7.345369 6.894309 6.352765 5.386160 3.812808 36 H 5.942347 4.881275 2.756783 2.175371 2.211875 37 H 9.280259 9.329199 7.031033 5.733475 5.866054 38 H 11.216789 10.978754 8.584383 7.387160 7.378714 39 H 13.423845 12.994152 10.615815 9.476101 9.294750 40 H 12.359428 11.379099 9.330637 8.420095 7.826730 41 H 9.896114 8.990422 6.912948 5.949648 5.389239 42 H 4.146575 2.666700 1.086073 2.177740 2.915544 43 H 3.904366 3.175881 1.092815 2.119600 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783704 2.389137 1.353592 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639096 3.741276 4.074201 3.658815 2.644539 22 C 3.098168 4.146385 4.664854 4.599395 3.857611 23 C 4.748975 5.607817 6.339727 6.639396 6.124056 24 C 4.809509 5.543593 5.970567 6.148671 5.720027 25 C 6.041086 6.588737 6.823379 7.024972 6.759428 26 C 7.158757 7.707380 8.051310 8.348540 8.088247 27 C 8.344442 8.780572 8.989982 9.289361 9.132102 28 C 8.571638 8.888222 8.870628 9.091427 9.043273 29 C 7.673230 7.947962 7.781589 7.900406 7.884384 30 C 6.366710 6.747241 6.681377 6.777167 6.654816 31 C 9.926549 10.166112 10.062958 10.287631 10.314759 32 H 5.547819 6.175607 6.866422 6.523614 5.705714 33 H 5.512995 6.113589 6.001899 4.919444 3.920818 34 H 1.082050 2.112240 3.396721 3.865674 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326644 36 H 3.477892 4.395130 4.393102 3.715368 2.709100 37 H 5.579825 6.384021 7.202910 7.607935 7.135645 38 H 7.262725 7.902329 8.425721 8.775925 8.434516 39 H 9.230211 9.676651 9.956888 10.306527 10.140678 40 H 8.130349 8.300284 7.946960 7.990593 8.072244 41 H 5.773904 6.113838 5.893096 5.864587 5.763689 42 H 4.309114 5.251087 5.278643 4.281504 2.974921 43 H 4.676285 5.872755 6.294030 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028399 2.508345 1.400614 27 C 7.279645 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295525 7.319419 9.048559 9.453962 10.879264 33 H 5.003077 6.456266 8.792583 8.603287 9.779572 34 H 2.953565 3.063197 4.299888 4.663565 5.987680 35 H 4.923066 5.324903 6.754108 6.299658 6.963345 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840324 2.737445 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035300 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219216 7.372963 43 H 3.082869 4.119968 6.095544 6.159752 7.451668 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912894 13.228054 13.598476 12.713154 11.340798 33 H 11.050925 12.175541 12.169827 11.034553 9.786447 34 H 6.960841 8.219535 8.620944 7.867492 6.542287 35 H 8.144920 8.962778 8.750848 7.671123 6.703865 36 H 6.255101 7.325345 7.327823 6.258790 4.971120 37 H 2.922567 4.252545 5.282359 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736014 9.783813 8.717418 7.449330 43 H 8.518327 9.747074 10.032125 9.150792 7.832874 31 32 33 34 35 31 C 0.000000 32 H 15.005952 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007366 5.504128 6.080847 0.000000 35 H 9.852744 7.880522 6.996245 4.191200 0.000000 36 H 8.645955 6.865236 4.864258 3.963093 5.178146 37 H 6.621982 9.745315 9.770928 5.004970 7.557754 38 H 4.582941 11.781753 11.257399 6.905412 8.589131 39 H 2.675684 14.045632 13.147818 9.024880 9.917009 40 H 2.676306 13.175003 11.220775 8.448623 7.758304 41 H 4.595894 10.705870 8.914666 6.105241 5.945860 42 H 11.092666 5.195692 2.573310 4.785260 6.272279 43 H 11.397088 4.810913 3.530610 4.753932 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591449 2.279723 0.000000 39 H 8.314094 4.705924 2.453800 0.000000 40 H 6.590615 6.321170 4.956566 4.303187 0.000000 41 H 4.194706 4.776293 4.296265 4.955353 2.475340 42 H 2.491786 7.491346 8.824394 10.690131 8.997651 43 H 3.227630 6.971424 8.519003 10.597364 9.609511 41 42 43 41 H 0.000000 42 H 6.657653 0.000000 43 H 7.235395 1.775806 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): 0.3258601 0.0643689 0.0619615 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 2863.8719145027 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 = 2863.8377665379 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000014 -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 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001308 -0.000000303 -0.000000097 2 9 -0.000000236 -0.000001656 0.000000074 3 9 -0.000001140 0.000001179 0.000000059 4 8 0.000001104 0.000000677 -0.000000106 5 1 0.000001201 0.000000775 -0.000000131 6 7 0.000000068 0.000002070 -0.000000056 7 7 0.000000888 0.000001392 -0.000000074 8 7 0.000000265 0.000001758 -0.000000092 9 7 0.000000055 -0.000000132 0.000000026 10 7 -0.000000960 -0.000001967 0.000000107 11 6 0.000000749 0.000001605 -0.000000003 12 6 -0.000000292 0.000002123 -0.000000030 13 6 0.000000200 0.000001696 -0.000000004 14 6 0.000000291 0.000000872 -0.000000031 15 6 -0.000000235 0.000000200 0.000000120 16 6 0.000000021 -0.000000472 -0.000000046 17 6 -0.000000483 -0.000001006 -0.000000065 18 6 -0.000001291 -0.000000714 0.000000121 19 6 -0.000001628 -0.000000253 0.000000163 20 6 -0.000001038 0.000000487 0.000000093 21 6 0.000000110 0.000000586 -0.000000019 22 6 0.000000361 0.000000110 -0.000000074 23 6 0.000001171 -0.000000707 -0.000000119 24 6 0.000000497 -0.000000601 -0.000000019 25 6 0.000000173 -0.000000889 -0.000000015 26 6 0.000000663 -0.000001237 -0.000000063 27 6 0.000000372 -0.000001561 -0.000000003 28 6 -0.000000405 -0.000001449 0.000000018 29 6 -0.000000899 -0.000001036 0.000000046 30 6 -0.000000606 -0.000000812 0.000000051 31 6 -0.000000793 -0.000001688 0.000000126 32 1 0.000001077 0.000001434 -0.000000090 33 1 -0.000000742 0.000002373 0.000000047 34 1 0.000000605 -0.000000640 -0.000000065 35 1 -0.000001592 -0.000001388 0.000000231 36 1 -0.000000379 0.000000887 0.000000040 37 1 0.000001644 -0.000001043 -0.000000152 38 1 0.000001266 -0.000001270 -0.000000086 39 1 0.000000733 -0.000001782 -0.000000039 40 1 -0.000001505 -0.000001020 0.000000139 41 1 -0.000000971 -0.000000525 0.000000082 42 1 -0.000000301 0.000001882 0.000000021 43 1 0.000000672 0.000002048 -0.000000089 ------------------------------------------------------------------- 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 0.000000284 RMS 0.000000054 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 25 52 DE= -3.77D-11 DEPred=-9.78D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 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 --- 0.00137 0.00180 0.00343 0.00718 0.01083 Eigenvalues --- 0.01188 0.01388 0.01508 0.01574 0.01804 Eigenvalues --- 0.01843 0.01886 0.01944 0.02008 0.02076 Eigenvalues --- 0.02094 0.02107 0.02151 0.02159 0.02188 Eigenvalues --- 0.02201 0.02211 0.02236 0.02241 0.02363 Eigenvalues --- 0.02447 0.02501 0.02560 0.02593 0.02730 Eigenvalues --- 0.02822 0.03517 0.04451 0.05191 0.05307 Eigenvalues --- 0.05568 0.05836 0.06481 0.06964 0.07422 Eigenvalues --- 0.07751 0.08264 0.09203 0.10012 0.12380 Eigenvalues --- 0.13061 0.14324 0.15489 0.15871 0.15966 Eigenvalues --- 0.15997 0.16003 0.16008 0.16048 0.16133 Eigenvalues --- 0.16561 0.17590 0.17844 0.19672 0.21061 Eigenvalues --- 0.21747 0.22083 0.22777 0.22952 0.23787 Eigenvalues --- 0.23871 0.24305 0.24383 0.24512 0.24871 Eigenvalues --- 0.24992 0.25029 0.25954 0.26498 0.27663 Eigenvalues --- 0.27902 0.29762 0.30357 0.30833 0.31869 Eigenvalues --- 0.32238 0.33162 0.34401 0.34683 0.34964 Eigenvalues --- 0.34993 0.35158 0.35250 0.35343 0.35408 Eigenvalues --- 0.35427 0.35483 0.35566 0.35738 0.35790 Eigenvalues --- 0.35977 0.36079 0.36636 0.38795 0.40337 Eigenvalues --- 0.42006 0.42524 0.42885 0.45833 0.46428 Eigenvalues --- 0.46656 0.47808 0.48215 0.48562 0.49091 Eigenvalues --- 0.50504 0.51305 0.51438 0.52478 0.53404 Eigenvalues --- 0.54537 0.56671 0.57159 0.58189 0.60750 Eigenvalues --- 0.64852 0.67594 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.88966792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77294 0.22706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00001 -0.00001 2.98070 R22 2.77259 -0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.150428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726903 5.241239 7.313444 2 9 0 -1.081516 8.017175 3.886885 3 9 0 3.942206 9.708334 4.065577 4 8 0 3.113875 5.632789 4.849596 5 1 0 3.282236 5.418406 3.910336 6 7 0 5.206627 7.486674 0.927452 7 7 0 4.349721 6.049016 2.434266 8 7 0 4.957421 7.084179 3.062061 9 7 0 2.067086 7.504724 8.473849 10 7 0 -0.540233 9.410972 15.373998 11 6 0 4.523274 6.339389 1.157390 12 6 0 5.457265 7.928542 2.149209 13 6 0 4.960816 7.154174 4.513310 14 6 0 3.562563 6.916593 5.053937 15 6 0 2.450192 8.030541 4.955510 16 6 0 1.092322 7.559624 4.617151 17 6 0 0.152953 8.435575 4.211289 18 6 0 0.395494 9.854165 4.353794 19 6 0 1.685196 10.264596 4.333232 20 6 0 2.693346 9.394643 4.472588 21 6 0 3.119359 7.537992 6.306966 22 6 0 2.338076 6.871801 7.369173 23 6 0 1.066675 5.465540 8.879416 24 6 0 1.345875 6.720258 9.346057 25 6 0 0.942432 7.281843 10.649987 26 6 0 0.409267 6.470508 11.659536 27 6 0 0.024196 7.012947 12.874881 28 6 0 0.174687 8.386431 13.099331 29 6 0 0.712868 9.206866 12.101871 30 6 0 1.092330 8.653140 10.889245 31 6 0 -0.220602 8.953018 14.357333 32 1 0 4.143955 5.700292 0.373431 33 1 0 5.982951 8.833411 2.414342 34 1 0 0.856068 6.508052 4.713128 35 1 0 -0.443296 10.491842 4.628110 36 1 0 3.765203 8.310277 6.711895 37 1 0 0.508562 4.673568 9.356807 38 1 0 0.301059 5.402518 11.506864 39 1 0 -0.386318 6.377530 13.651159 40 1 0 0.830077 10.270083 12.277903 41 1 0 1.509472 9.282300 10.112259 42 1 0 5.360574 8.120273 4.807249 43 1 0 5.603780 6.364157 4.909182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228226 0.000000 3 F 5.950727 5.303747 0.000000 4 O 2.854392 4.920712 4.232126 0.000000 5 H 3.745876 5.079023 4.343173 0.978015 0.000000 6 N 7.611266 6.969966 4.047513 4.816608 4.108360 7 N 5.598040 5.956684 4.027140 2.744882 1.927687 8 N 5.648623 6.166002 2.987289 2.949657 2.510103 9 N 2.566249 5.587176 5.273030 4.211309 5.162845 10 N 9.354096 11.584016 12.168035 11.763937 12.726641 11 C 6.850009 6.455910 4.488316 4.014731 3.157071 12 C 6.914226 6.766316 3.022504 4.249005 3.759402 13 C 4.685964 6.135711 2.785995 2.416379 2.488795 14 C 3.358843 4.913324 2.985768 1.375219 1.905511 15 C 3.723333 3.689864 2.415177 2.490162 2.933929 16 C 3.612147 2.338420 3.611514 2.802392 3.143267 17 C 4.722761 1.343208 3.999949 4.126755 4.357326 18 C 5.640148 2.402934 3.561390 5.045337 5.310922 19 C 5.841021 3.592328 2.339906 4.874566 5.120052 20 C 5.123987 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871731 3.226653 2.398699 3.203593 22 C 1.742232 5.013164 4.640356 2.912951 3.868765 23 C 1.714200 6.004243 7.031574 4.523102 5.440835 24 C 2.542478 6.113655 6.599470 4.952431 5.915350 25 C 3.988983 7.097649 7.631577 6.409297 7.373600 26 C 4.704868 8.064038 8.979610 7.375091 8.331324 27 C 6.080110 9.111265 10.010982 8.709544 9.670597 28 C 6.765951 9.305029 9.876758 9.180387 10.144144 29 C 6.299484 8.492419 8.675374 8.434119 9.383780 30 C 4.982982 7.359559 7.469784 7.048867 7.997772 31 C 8.196734 10.547382 11.127431 10.608474 11.571651 32 H 7.363196 6.709535 5.453169 4.593656 3.651263 33 H 7.417469 7.262322 2.767075 4.940247 4.603708 34 H 3.020731 2.591209 4.492814 2.425366 2.778145 35 H 6.284077 2.660962 4.490319 6.026020 6.335183 36 H 3.733032 5.617586 2.998149 3.325858 4.055232 37 H 2.445799 6.605157 8.070681 5.293648 6.157279 38 H 4.432134 8.173862 9.336528 7.230780 8.160570 39 H 6.776687 9.925360 11.032396 9.501237 10.452838 40 H 7.123161 8.896008 8.800183 9.049861 9.978378 41 H 4.920448 6.860688 6.531620 6.602170 7.519056 42 H 5.270050 6.508319 2.254725 3.352168 3.524774 43 H 4.698042 6.962093 3.828318 2.595781 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173443 6.618616 6.149663 0.000000 10 N 15.666271 14.235557 13.682908 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805219 15.400833 12 C 1.323162 2.200120 1.340183 7.188464 14.596665 13 C 3.609621 2.432537 1.452941 4.917563 12.381810 14 C 4.478373 2.869667 2.437476 3.778644 11.382377 15 C 4.911108 3.727107 3.281303 3.577983 10.926716 16 C 5.526908 4.202092 4.193250 3.978354 11.036417 17 C 6.101117 5.144545 5.121515 4.764431 11.226664 18 C 6.363319 5.813747 5.491136 5.028811 11.068736 19 C 5.631755 5.336373 4.736917 4.990736 11.295120 20 C 4.746042 4.253417 3.529003 4.469238 11.370886 21 C 5.770485 4.327661 3.756838 2.409101 9.955488 22 C 7.078307 5.392309 5.045522 1.301668 8.877459 23 C 9.190100 7.256638 7.183281 2.307288 7.767122 24 C 9.293315 7.566142 7.257018 1.377054 6.865379 25 C 10.618522 8.979285 8.586958 2.459695 5.389598 26 C 11.799360 10.040440 9.745711 3.737187 4.831678 27 C 13.031619 11.342212 10.983316 4.876917 3.509229 28 C 13.201690 11.689227 11.194517 5.074806 2.595170 29 C 12.166371 10.800986 10.209809 4.230099 3.509806 30 C 10.840914 9.427552 8.869351 2.846602 4.832451 31 C 14.559076 13.095061 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554890 16.147068 33 H 2.151098 3.228110 2.128630 7.336010 14.520268 34 H 5.849479 4.196372 4.458592 4.074671 11.136910 35 H 7.392398 6.893814 6.575137 5.478559 10.800546 36 H 6.017957 4.873712 4.030632 2.576238 9.735520 37 H 10.051836 8.035417 8.076337 3.350232 7.729784 38 H 11.846192 9.955986 9.788994 4.091124 5.632957 39 H 13.942882 12.180175 11.882083 5.839031 3.491939 40 H 12.479355 11.273974 10.588518 4.862944 3.493083 41 H 10.062500 8.801858 8.150176 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966883 12.171345 43 H 4.155954 2.792344 2.085203 5.149364 12.511769 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054530 3.612670 1.517839 0.000000 15 C 4.645792 4.114391 2.695699 1.577320 0.000000 16 C 5.022982 5.027879 3.891069 2.589665 1.476503 17 C 5.728875 5.713579 4.984852 3.826592 2.448515 18 C 6.293585 5.847199 5.306369 4.376054 2.812374 19 C 5.792056 4.945261 4.520712 3.905515 2.442018 20 C 4.865568 3.897023 3.187911 2.689654 1.467348 21 C 5.470444 4.785946 2.599131 1.467190 1.586450 22 C 6.606421 6.172039 3.887731 2.619482 2.679742 23 C 8.505373 8.404722 6.089228 4.792630 4.887780 24 C 8.791768 8.376043 6.050745 4.834722 4.713094 25 C 10.189212 9.647029 7.336383 6.189852 5.938094 26 C 11.279951 10.865287 8.500149 7.333225 7.179348 27 C 12.569605 12.058051 9.711129 8.584665 8.344902 28 C 12.872860 12.166366 9.906828 8.852484 8.463238 29 C 11.938311 11.099500 8.935595 7.939740 7.447987 30 C 10.575151 9.796220 7.606880 6.570271 6.118875 31 C 14.267933 13.502815 11.268883 10.247562 9.817249 32 H 1.080241 3.137399 4.463142 4.870785 5.412426 33 H 3.151307 1.079551 2.875807 4.062011 4.425214 34 H 5.110784 5.455500 4.160090 2.758291 2.217646 35 H 7.345447 6.894351 6.352766 5.386153 3.812803 36 H 5.942356 4.881280 2.756780 2.175372 2.211876 37 H 9.280264 9.329200 7.031033 5.733477 5.866055 38 H 11.216792 10.978750 8.584371 7.387157 7.378720 39 H 13.423852 12.994150 10.615804 9.476099 9.294759 40 H 12.359444 11.379109 9.330637 8.420098 7.826733 41 H 9.896130 8.990433 6.912952 5.949652 5.389240 42 H 4.146575 2.666699 1.086073 2.177739 2.915537 43 H 3.904363 3.175880 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783699 2.389133 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639096 3.741268 4.074185 3.658801 2.644539 22 C 3.098165 4.146369 4.664829 4.599375 3.857610 23 C 4.748974 5.607799 6.339698 6.639375 6.124055 24 C 4.809509 5.543574 5.970534 6.148649 5.720027 25 C 6.041088 6.588718 6.823344 7.024949 6.759429 26 C 7.158766 7.707371 8.051285 8.348523 8.088251 27 C 8.344451 8.780562 8.989956 9.289344 9.132107 28 C 8.571642 8.888204 8.870593 9.091405 9.043276 29 C 7.673228 7.947935 7.781544 7.900378 7.884384 30 C 6.366706 6.747211 6.681329 6.777138 6.654816 31 C 9.926554 10.166096 10.062924 10.287610 10.314762 32 H 5.547859 6.175681 6.866507 6.523680 5.705750 33 H 5.512999 6.113606 6.001923 4.919464 3.920823 34 H 1.082050 2.112240 3.396722 3.865669 3.430140 35 H 3.310007 2.181167 1.088784 2.160804 3.326644 36 H 3.477892 4.395121 4.393082 3.715351 2.709100 37 H 5.579824 6.384004 7.202882 7.607915 7.135645 38 H 7.262738 7.902328 8.425704 8.775912 8.434521 39 H 9.230223 9.676647 9.956868 10.306513 10.140684 40 H 8.130344 8.300252 7.946909 7.990561 8.072244 41 H 5.773893 6.113798 5.893038 5.864549 5.763685 42 H 4.309112 5.251086 5.278638 4.281497 2.974915 43 H 4.676289 5.872763 6.294033 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721076 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295537 7.319429 9.048567 9.453973 10.879277 33 H 5.003078 6.456266 8.792583 8.603287 9.779573 34 H 2.953571 3.063206 4.299901 4.663579 5.987696 35 H 4.923038 5.324862 6.754061 6.299603 6.963285 36 H 1.085130 2.130240 4.480261 3.914092 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738096 2.162744 39 H 8.220316 6.865127 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219215 7.372960 43 H 3.082862 4.119961 6.095539 6.159742 7.451655 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912905 13.228067 13.598492 12.713172 11.340815 33 H 11.050922 12.175538 12.169828 11.034557 9.786452 34 H 6.960864 8.219559 8.620962 7.867505 6.542297 35 H 8.144872 8.962728 8.750786 7.671049 6.703789 36 H 6.255095 7.325339 7.327820 6.258791 4.971123 37 H 2.922570 4.252546 5.282359 5.303575 4.304201 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613420 9.736005 9.783808 8.717418 7.449331 43 H 8.518307 9.747053 10.032107 9.150781 7.832865 31 32 33 34 35 31 C 0.000000 32 H 15.005969 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007386 5.504148 6.080842 0.000000 35 H 9.852683 7.880617 6.996272 4.191201 0.000000 36 H 8.645952 6.865246 4.864261 3.963099 5.178113 37 H 6.621981 9.745321 9.770928 5.004982 7.557706 38 H 4.582941 11.781760 11.257392 6.905439 8.589095 39 H 2.675684 14.045643 13.147813 9.024907 9.916966 40 H 2.676306 13.175024 11.220783 8.448632 7.758221 41 H 4.595894 10.705889 8.914675 6.105244 5.945771 42 H 11.092660 5.195692 2.573309 4.785258 6.272268 43 H 11.397069 4.810909 3.530611 4.753936 7.326931 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279731 0.000000 39 H 8.314086 4.705928 2.453800 0.000000 40 H 6.590618 6.321167 4.956566 4.303187 0.000000 41 H 4.194714 4.776289 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824383 10.690120 8.997653 43 H 3.227618 6.971420 8.518979 10.597339 9.609503 41 42 43 41 H 0.000000 42 H 6.657659 0.000000 43 H 7.235393 1.775805 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): 0.3258594 0.0643689 0.0619615 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 2863.8711562229 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 = 2863.8370082793 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000034 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 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1975 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3339 2663. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001426 -0.000000190 -0.000000145 2 9 -0.000000217 -0.000001638 0.000000019 3 9 -0.000001100 0.000001229 0.000000193 4 8 0.000001092 0.000000778 -0.000000008 5 1 0.000001244 0.000000725 -0.000000206 6 7 -0.000000078 0.000001964 0.000000198 7 7 0.000000819 0.000001443 -0.000000065 8 7 0.000000265 0.000001759 0.000000155 9 7 0.000000066 -0.000000182 -0.000000160 10 7 -0.000001028 -0.000001951 0.000000147 11 6 0.000000702 0.000001807 -0.000000244 12 6 -0.000000079 0.000002002 -0.000000228 13 6 0.000000353 0.000001709 -0.000000100 14 6 0.000000396 0.000000509 0.000000013 15 6 -0.000000387 0.000000621 0.000000035 16 6 0.000000112 -0.000000615 0.000000095 17 6 -0.000000545 -0.000000892 0.000000121 18 6 -0.000001255 -0.000001131 0.000000079 19 6 -0.000001340 0.000000035 0.000000112 20 6 -0.000001238 0.000000225 0.000000042 21 6 -0.000000056 0.000000603 -0.000000143 22 6 0.000000383 0.000000065 0.000000128 23 6 0.000001159 -0.000000766 -0.000000087 24 6 0.000000543 -0.000000568 -0.000000076 25 6 0.000000209 -0.000000916 -0.000000002 26 6 0.000000590 -0.000001211 0.000000056 27 6 0.000000338 -0.000001325 -0.000000095 28 6 -0.000000480 -0.000001340 0.000000247 29 6 -0.000000915 -0.000001294 0.000000228 30 6 -0.000000566 -0.000000680 0.000000112 31 6 -0.000000627 -0.000001836 -0.000000287 32 1 0.000000971 0.000001468 -0.000000112 33 1 -0.000000713 0.000002389 0.000000041 34 1 0.000000575 -0.000000590 0.000000025 35 1 -0.000001710 -0.000001292 0.000000026 36 1 -0.000000406 0.000000908 0.000000054 37 1 0.000001607 -0.000001064 -0.000000119 38 1 0.000001199 -0.000001324 -0.000000159 39 1 0.000000650 -0.000001772 -0.000000088 40 1 -0.000001446 -0.000001033 0.000000145 41 1 -0.000000876 -0.000000549 0.000000083 42 1 -0.000000313 0.000001932 0.000000020 43 1 0.000000674 0.000001989 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 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 0.000000458 RMS 0.000000094 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 25 53 DE= 2.96D-11 DEPred=-2.15D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 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 --- 0.00030 0.00202 0.00274 0.00938 0.01089 Eigenvalues --- 0.01218 0.01449 0.01559 0.01634 0.01798 Eigenvalues --- 0.01851 0.01905 0.01963 0.02023 0.02099 Eigenvalues --- 0.02114 0.02151 0.02162 0.02183 0.02198 Eigenvalues --- 0.02208 0.02213 0.02220 0.02244 0.02368 Eigenvalues --- 0.02454 0.02502 0.02560 0.02597 0.02738 Eigenvalues --- 0.02864 0.03517 0.04594 0.05229 0.05378 Eigenvalues --- 0.05819 0.05916 0.06656 0.07069 0.07498 Eigenvalues --- 0.07961 0.08300 0.09211 0.09993 0.12370 Eigenvalues --- 0.13015 0.14285 0.15696 0.15876 0.15967 Eigenvalues --- 0.15998 0.16004 0.16009 0.16070 0.16146 Eigenvalues --- 0.16555 0.17644 0.18058 0.19731 0.21071 Eigenvalues --- 0.21984 0.22228 0.22827 0.22957 0.23840 Eigenvalues --- 0.24055 0.24357 0.24436 0.24721 0.24932 Eigenvalues --- 0.24984 0.25028 0.25969 0.26492 0.27887 Eigenvalues --- 0.28175 0.29675 0.30719 0.31119 0.32246 Eigenvalues --- 0.32373 0.33204 0.34407 0.34776 0.34979 Eigenvalues --- 0.35033 0.35173 0.35245 0.35332 0.35415 Eigenvalues --- 0.35427 0.35492 0.35583 0.35741 0.35758 Eigenvalues --- 0.35978 0.36086 0.36691 0.39459 0.40347 Eigenvalues --- 0.42009 0.42552 0.44068 0.45837 0.46558 Eigenvalues --- 0.46682 0.47660 0.47898 0.48713 0.49206 Eigenvalues --- 0.50724 0.51271 0.51559 0.52495 0.53621 Eigenvalues --- 0.54659 0.56693 0.57492 0.58361 0.60749 Eigenvalues --- 0.64905 0.67513 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.97878303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36721 0.63279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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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 -3.13890 -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 0.000018 0.000004 NO Predicted change in Energy=-4.627143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726908 5.241237 7.313451 2 9 0 -1.081501 8.017157 3.886850 3 9 0 3.942219 9.708336 4.065612 4 8 0 3.113878 5.632788 4.849602 5 1 0 3.282238 5.418405 3.910342 6 7 0 5.206600 7.486694 0.927455 7 7 0 4.349714 6.049022 2.434268 8 7 0 4.957416 7.084184 3.062063 9 7 0 2.067088 7.504723 8.473855 10 7 0 -0.540233 9.410972 15.374002 11 6 0 4.523254 6.339404 1.157392 12 6 0 5.457248 7.928554 2.149212 13 6 0 4.960818 7.154172 4.513313 14 6 0 3.562566 6.916591 5.053944 15 6 0 2.450193 8.030541 4.955517 16 6 0 1.092327 7.559619 4.617150 17 6 0 0.152963 8.435563 4.211264 18 6 0 0.395500 9.854155 4.353751 19 6 0 1.685201 10.264593 4.333207 20 6 0 2.693349 9.394641 4.472591 21 6 0 3.119361 7.537991 6.306971 22 6 0 2.338079 6.871799 7.369178 23 6 0 1.066679 5.465538 8.879422 24 6 0 1.345878 6.720257 9.346062 25 6 0 0.942434 7.281843 10.649992 26 6 0 0.409255 6.470510 11.659536 27 6 0 0.024184 7.012949 12.874881 28 6 0 0.174689 8.386431 13.099336 29 6 0 0.712884 9.206863 12.101881 30 6 0 1.092346 8.653137 10.889255 31 6 0 -0.220601 8.953018 14.357337 32 1 0 4.143930 5.700310 0.373432 33 1 0 5.982932 8.833425 2.414346 34 1 0 0.856072 6.508048 4.713141 35 1 0 -0.443299 10.491834 4.628038 36 1 0 3.765205 8.310277 6.711900 37 1 0 0.508567 4.673566 9.356813 38 1 0 0.301036 5.402522 11.506860 39 1 0 -0.386342 6.377534 13.651154 40 1 0 0.830103 10.270078 12.277917 41 1 0 1.509499 9.282294 10.112273 42 1 0 5.360580 8.120268 4.807255 43 1 0 5.603781 6.364151 4.909178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950717 5.303754 0.000000 4 O 2.854391 4.920702 4.232125 0.000000 5 H 3.745876 5.079004 4.343178 0.978015 0.000000 6 N 7.611260 6.969909 4.047516 4.816606 4.108358 7 N 5.598040 5.956647 4.027148 2.744883 1.927688 8 N 5.648622 6.165973 2.987292 2.949657 2.510103 9 N 2.566249 5.587201 5.273009 4.211308 5.162844 10 N 9.354096 11.584056 12.168011 11.763937 12.726640 11 C 6.850006 6.455856 4.488324 4.014730 3.157071 12 C 6.914222 6.766274 3.022503 4.249003 3.759401 13 C 4.685965 6.135700 2.785989 2.416379 2.488793 14 C 3.358842 4.913320 2.985763 1.375218 1.905510 15 C 3.723334 3.689863 2.415175 2.490164 2.933930 16 C 3.612150 2.338420 3.611518 2.802388 3.143260 17 C 4.722773 1.343208 3.999954 4.126747 4.357311 18 C 5.640167 2.402933 3.561391 5.045333 5.310908 19 C 5.841036 3.592331 2.339906 4.874566 5.120046 20 C 5.123988 4.060794 1.350449 3.804013 4.058739 21 C 2.868276 4.871738 3.226637 2.398698 3.203592 22 C 1.742231 5.013181 4.640340 2.912950 3.868764 23 C 1.714200 6.004266 7.031560 4.523102 5.440834 24 C 2.542478 6.113682 6.599451 4.952431 5.915349 25 C 3.988983 7.097682 7.631556 6.409296 7.373599 26 C 4.704868 8.064063 8.979590 7.375091 8.331324 27 C 6.080110 9.111294 10.010960 8.709544 9.670597 28 C 6.765952 9.305067 9.876734 9.180386 10.144143 29 C 6.299485 8.492464 8.675350 8.434118 9.383779 30 C 4.982983 7.359603 7.469761 7.048866 7.997771 31 C 8.196734 10.547421 11.127407 10.608474 11.571650 32 H 7.363193 6.709472 5.453178 4.593655 3.651263 33 H 7.417464 7.262284 2.767067 4.940245 4.603707 34 H 3.020725 2.591207 4.492821 2.425364 2.778144 35 H 6.284108 2.660957 4.490318 6.026021 6.335171 36 H 3.733032 5.617596 2.998123 3.325857 4.055231 37 H 2.445799 6.605181 8.070668 5.293647 6.157278 38 H 4.432134 8.173878 9.336511 7.230781 8.160570 39 H 6.776687 9.925384 11.032375 9.501237 10.452838 40 H 7.123162 8.896060 8.800157 9.049859 9.978377 41 H 4.920449 6.860739 6.531596 6.602169 7.519055 42 H 5.270049 6.508317 2.254716 3.352167 3.524773 43 H 4.698043 6.962082 3.828312 2.595777 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618615 6.149661 0.000000 10 N 15.666259 14.235555 13.682907 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188457 14.596657 13 C 3.609621 2.432537 1.452941 4.917565 12.381812 14 C 4.478369 2.869666 2.437475 3.778643 11.382377 15 C 4.911093 3.727103 3.281299 3.577982 10.926714 16 C 5.526881 4.202077 4.193238 3.978359 11.036423 17 C 6.101066 5.144513 5.121490 4.764454 11.226695 18 C 6.363259 5.813713 5.491108 5.028846 11.068783 19 C 5.631707 5.336351 4.736898 4.990760 11.295149 20 C 4.746018 4.253407 3.528994 4.469239 11.370887 21 C 5.770477 4.327659 3.756836 2.409101 9.955488 22 C 7.078299 5.392308 5.045520 1.301668 8.877459 23 C 9.190093 7.256638 7.183280 2.307288 7.767122 24 C 9.293307 7.566141 7.257017 1.377054 6.865379 25 C 10.618513 8.979284 8.586956 2.459695 5.389598 26 C 11.799353 10.040440 9.745712 3.737188 4.831677 27 C 13.031610 11.342212 10.983317 4.876918 3.509229 28 C 13.201680 11.689226 11.194515 5.074806 2.595170 29 C 12.166359 10.800984 10.209806 4.230098 3.509806 30 C 10.840902 9.427549 8.869347 2.846601 4.832451 31 C 14.559065 13.095059 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147059 33 H 2.151098 3.228110 2.128630 7.336002 14.520259 34 H 5.849467 4.196368 4.458588 4.074664 11.136903 35 H 7.392330 6.893778 6.575110 5.478611 10.800621 36 H 6.017949 4.873711 4.030630 2.576238 9.735520 37 H 10.051830 8.035417 8.076336 3.350232 7.729785 38 H 11.846188 9.955988 9.788997 4.091126 5.632956 39 H 13.942875 12.180176 11.882085 5.839033 3.491939 40 H 12.479341 11.273970 10.588512 4.862943 3.493083 41 H 10.062486 8.801854 8.150171 2.480943 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171346 43 H 4.155957 2.792342 2.085203 5.149371 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612666 1.517839 0.000000 15 C 4.645781 4.114380 2.695702 1.577324 0.000000 16 C 5.022958 5.027858 3.891065 2.589663 1.476502 17 C 5.728827 5.713541 4.984844 3.826589 2.448514 18 C 6.293531 5.847154 5.306364 4.376056 2.812375 19 C 5.792016 4.945224 4.520711 3.905520 2.442021 20 C 4.865549 3.897003 3.187911 2.689655 1.467348 21 C 5.470438 4.785939 2.599133 1.467190 1.586450 22 C 6.606415 6.172033 3.887732 2.619482 2.679742 23 C 8.505369 8.404717 6.089229 4.792629 4.887779 24 C 8.791762 8.376037 6.050747 4.834721 4.713093 25 C 10.189206 9.647022 7.336385 6.189851 5.938092 26 C 11.279947 10.865283 8.500154 7.333226 7.179345 27 C 12.569600 12.058046 9.711134 8.584665 8.344899 28 C 12.872854 12.166359 9.906830 8.852484 8.463236 29 C 11.938303 11.099490 8.935595 7.939739 7.447986 30 C 10.575143 9.796210 7.606879 6.570269 6.118875 31 C 14.267926 13.502807 11.268885 10.247561 9.817247 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875808 4.062007 4.425202 34 H 5.110774 5.455491 4.160089 2.758290 2.217645 35 H 7.345387 6.894304 6.352766 5.386160 3.812807 36 H 5.942351 4.881274 2.756783 2.175371 2.211875 37 H 9.280260 9.329196 7.031034 5.733476 5.866055 38 H 11.216790 10.978749 8.584378 7.387158 7.378717 39 H 13.423847 12.994147 10.615810 9.476100 9.294755 40 H 12.359435 11.379097 9.330635 8.420096 7.826734 41 H 9.896121 8.990421 6.912949 5.949649 5.389242 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904363 3.175885 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639096 3.741276 4.074200 3.658814 2.644539 22 C 3.098169 4.146386 4.664854 4.599393 3.857611 23 C 4.748978 5.607819 6.339727 6.639395 6.124056 24 C 4.809514 5.543598 5.970570 6.148672 5.720028 25 C 6.041093 6.588745 6.823385 7.024975 6.759431 26 C 7.158767 7.707391 8.051319 8.348545 8.088251 27 C 8.344453 8.780585 8.989993 9.289368 9.132106 28 C 8.571648 8.888234 8.870639 9.091433 9.043277 29 C 7.673238 7.947972 7.781596 7.900411 7.884387 30 C 6.366717 6.747248 6.681381 6.777170 6.654819 31 C 9.926560 10.166126 10.062970 10.287638 10.314763 32 H 5.547834 6.175628 6.866447 6.523637 5.705732 33 H 5.512979 6.113571 6.001881 4.919427 3.920802 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395131 4.393101 3.715367 2.709100 37 H 5.579828 6.384023 7.202910 7.607934 7.135646 38 H 7.262735 7.902341 8.425730 8.775930 8.434519 39 H 9.230223 9.676666 9.956901 10.306534 10.140682 40 H 8.130356 8.300293 7.946967 7.990597 8.072248 41 H 5.773908 6.113841 5.893097 5.864587 5.763691 42 H 4.309113 5.251085 5.278641 4.281503 2.974920 43 H 4.676285 5.872756 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486313 1.400061 31 C 8.829838 7.727398 6.620209 5.705432 4.229644 32 H 6.295530 7.319423 9.048562 9.453967 10.879270 33 H 5.003071 6.456260 8.792577 8.603280 9.779565 34 H 2.953566 3.063200 4.299893 4.663572 5.987689 35 H 4.923063 5.324900 6.754106 6.299658 6.963349 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070742 4.653156 3.404466 40 H 6.953934 6.157760 5.889766 4.632821 3.404748 41 H 4.484927 3.744543 4.035299 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219216 7.372961 43 H 3.082867 4.119966 6.095543 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598484 12.713163 11.340807 33 H 11.050917 12.175533 12.169819 11.034546 9.786441 34 H 6.960852 8.219548 8.620955 7.867502 6.542295 35 H 8.144928 8.962790 8.750858 7.671130 6.703868 36 H 6.255098 7.325342 7.327820 6.258789 4.971120 37 H 2.922568 4.252546 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736009 9.783809 8.717416 7.449329 43 H 8.518318 9.747064 10.032116 9.150785 7.832869 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007379 5.504137 6.080832 0.000000 35 H 9.852757 7.880549 6.996227 4.191200 0.000000 36 H 8.645952 6.865241 4.864253 3.963094 5.178144 37 H 6.621982 9.745317 9.770923 5.004975 7.557751 38 H 4.582941 11.781755 11.257391 6.905424 8.589140 39 H 2.675683 14.045637 13.147809 9.024894 9.917022 40 H 2.676306 13.175014 11.220768 8.448632 7.758310 41 H 4.595894 10.705880 8.914660 6.105246 5.945859 42 H 11.092662 5.195692 2.573310 4.785259 6.272277 43 H 11.397078 4.810909 3.530617 4.753933 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279726 0.000000 39 H 8.314090 4.705926 2.453799 0.000000 40 H 6.590614 6.321170 4.956566 4.303187 0.000000 41 H 4.194707 4.776292 4.296265 4.955353 2.475340 42 H 2.491786 7.491346 8.824390 10.690126 8.997650 43 H 3.227627 6.971423 8.518994 10.597353 9.609505 41 42 43 41 H 0.000000 42 H 6.657654 0.000000 43 H 7.235393 1.775805 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): 0.3258596 0.0643688 0.0619615 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 2863.8714393037 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 = 2863.8372913505 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000016 -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 3.11D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1772 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2703 2502. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001314 -0.000000274 -0.000000123 2 9 -0.000000237 -0.000001671 0.000000047 3 9 -0.000001144 0.000001179 0.000000055 4 8 0.000001125 0.000000725 -0.000000065 5 1 0.000001212 0.000000696 -0.000000180 6 7 0.000000078 0.000001954 -0.000000052 7 7 0.000000810 0.000001533 -0.000000123 8 7 0.000000262 0.000001778 0.000000069 9 7 0.000000023 -0.000000122 0.000000058 10 7 -0.000000988 -0.000001969 0.000000086 11 6 0.000000670 0.000001599 -0.000000096 12 6 -0.000000178 0.000002068 0.000000019 13 6 0.000000142 0.000001701 0.000000066 14 6 0.000000268 0.000000962 -0.000000066 15 6 -0.000000091 0.000000177 0.000000091 16 6 -0.000000034 -0.000000468 -0.000000037 17 6 -0.000000490 -0.000000958 0.000000003 18 6 -0.000001148 -0.000000744 0.000000157 19 6 -0.000001676 -0.000000335 0.000000182 20 6 -0.000001123 0.000000554 0.000000042 21 6 0.000000067 0.000000533 -0.000000058 22 6 0.000000431 0.000000064 -0.000000080 23 6 0.000001219 -0.000000660 -0.000000111 24 6 0.000000477 -0.000000624 0.000000003 25 6 0.000000197 -0.000000875 -0.000000011 26 6 0.000000685 -0.000001194 -0.000000089 27 6 0.000000351 -0.000001472 -0.000000040 28 6 -0.000000423 -0.000001453 0.000000054 29 6 -0.000000891 -0.000001111 0.000000093 30 6 -0.000000617 -0.000000859 0.000000039 31 6 -0.000000759 -0.000001684 0.000000116 32 1 0.000001041 0.000001455 -0.000000121 33 1 -0.000000715 0.000002387 0.000000050 34 1 0.000000588 -0.000000664 -0.000000067 35 1 -0.000001608 -0.000001373 0.000000208 36 1 -0.000000398 0.000000917 0.000000056 37 1 0.000001628 -0.000001055 -0.000000139 38 1 0.000001250 -0.000001304 -0.000000116 39 1 0.000000702 -0.000001781 -0.000000039 40 1 -0.000001497 -0.000001017 0.000000147 41 1 -0.000000936 -0.000000527 0.000000075 42 1 -0.000000298 0.000001895 0.000000004 43 1 0.000000713 0.000002018 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 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 0.000000198 RMS 0.000000039 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 25 54 DE= 1.68D-11 DEPred=-4.63D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 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 --- 0.00129 0.00192 0.00253 0.00831 0.01060 Eigenvalues --- 0.01191 0.01452 0.01523 0.01582 0.01801 Eigenvalues --- 0.01867 0.01910 0.01957 0.02023 0.02092 Eigenvalues --- 0.02106 0.02117 0.02151 0.02161 0.02194 Eigenvalues --- 0.02203 0.02211 0.02230 0.02244 0.02382 Eigenvalues --- 0.02449 0.02506 0.02558 0.02589 0.02727 Eigenvalues --- 0.02840 0.03534 0.04546 0.05193 0.05284 Eigenvalues --- 0.05589 0.05833 0.06509 0.07019 0.07442 Eigenvalues --- 0.07651 0.08246 0.09257 0.10431 0.12431 Eigenvalues --- 0.13054 0.14729 0.15381 0.15869 0.15966 Eigenvalues --- 0.15997 0.16003 0.16010 0.16045 0.16141 Eigenvalues --- 0.16556 0.17515 0.18178 0.19641 0.21032 Eigenvalues --- 0.21792 0.22132 0.22848 0.22928 0.23752 Eigenvalues --- 0.23918 0.24311 0.24455 0.24667 0.24897 Eigenvalues --- 0.24992 0.25043 0.25972 0.26631 0.27838 Eigenvalues --- 0.27905 0.29715 0.30515 0.30849 0.31939 Eigenvalues --- 0.32251 0.33163 0.34392 0.34699 0.34960 Eigenvalues --- 0.35000 0.35192 0.35252 0.35343 0.35418 Eigenvalues --- 0.35428 0.35481 0.35580 0.35743 0.35776 Eigenvalues --- 0.35978 0.36093 0.36640 0.38861 0.40376 Eigenvalues --- 0.42019 0.42509 0.42837 0.45836 0.46436 Eigenvalues --- 0.46646 0.47818 0.48265 0.48686 0.49109 Eigenvalues --- 0.50441 0.51288 0.51430 0.52517 0.53414 Eigenvalues --- 0.54582 0.56723 0.57223 0.58429 0.60652 Eigenvalues --- 0.64828 0.67521 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.59577086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79872 0.20128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.757705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241233 7.313452 2 9 0 -1.081509 8.017155 3.886877 3 9 0 3.942208 9.708334 4.065592 4 8 0 3.113881 5.632786 4.849600 5 1 0 3.282233 5.418406 3.910338 6 7 0 5.206619 7.486690 0.927451 7 7 0 4.349699 6.049035 2.434261 8 7 0 4.957416 7.084186 3.062059 9 7 0 2.067093 7.504722 8.473854 10 7 0 -0.540246 9.410980 15.373992 11 6 0 4.523250 6.339413 1.157386 12 6 0 5.457268 7.928547 2.149210 13 6 0 4.960818 7.154173 4.513309 14 6 0 3.562567 6.916590 5.053941 15 6 0 2.450193 8.030538 4.955517 16 6 0 1.092326 7.559615 4.617156 17 6 0 0.152956 8.435560 4.211283 18 6 0 0.395493 9.854152 4.353777 19 6 0 1.685193 10.264589 4.333221 20 6 0 2.693345 9.394638 4.472590 21 6 0 3.119365 7.537989 6.306970 22 6 0 2.338085 6.871797 7.369178 23 6 0 1.066686 5.465536 8.879423 24 6 0 1.345883 6.720256 9.346062 25 6 0 0.942436 7.281843 10.649990 26 6 0 0.409252 6.470512 11.659532 27 6 0 0.024176 7.012954 12.874875 28 6 0 0.174683 8.386435 13.099330 29 6 0 0.712884 9.206865 12.101876 30 6 0 1.092350 8.653137 10.889253 31 6 0 -0.220611 8.953024 14.357329 32 1 0 4.143918 5.700326 0.373424 33 1 0 5.982968 8.833408 2.414346 34 1 0 0.856073 6.508044 4.713143 35 1 0 -0.443302 10.491828 4.628079 36 1 0 3.765209 8.310275 6.711898 37 1 0 0.508575 4.673563 9.356814 38 1 0 0.301030 5.402524 11.506857 39 1 0 -0.386354 6.377540 13.651147 40 1 0 0.830105 10.270080 12.277912 41 1 0 1.509507 9.282293 10.112271 42 1 0 5.360579 8.120271 4.807250 43 1 0 5.603783 6.364153 4.909174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228232 0.000000 3 F 5.950723 5.303750 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745876 5.079005 4.343173 0.978015 0.000000 6 N 7.611269 6.969946 4.047514 4.816613 4.108366 7 N 5.598039 5.956645 4.027128 2.744881 1.927688 8 N 5.648624 6.165986 2.987287 2.949659 2.510107 9 N 2.566248 5.587185 5.273020 4.211309 5.162843 10 N 9.354096 11.584020 12.168021 11.763937 12.726639 11 C 6.850010 6.455871 4.488308 4.014734 3.157075 12 C 6.914230 6.766310 3.022511 4.249010 3.759409 13 C 4.685964 6.135705 2.785993 2.416379 2.488797 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723333 3.689864 2.415176 2.490164 2.933926 16 C 3.612148 2.338420 3.611516 2.802390 3.143256 17 C 4.722767 1.343208 3.999951 4.126750 4.357311 18 C 5.640158 2.402934 3.561390 5.045335 5.310908 19 C 5.841029 3.592329 2.339906 4.874566 5.120044 20 C 5.123988 4.060794 1.350449 3.804014 4.058736 21 C 2.868276 4.871734 3.226646 2.398699 3.203592 22 C 1.742231 5.013171 4.640349 2.912951 3.868764 23 C 1.714200 6.004250 7.031567 4.523102 5.440834 24 C 2.542478 6.113663 6.599460 4.952431 5.915349 25 C 3.988983 7.097657 7.631565 6.409297 7.373598 26 C 4.704868 8.064034 8.979599 7.375092 8.331324 27 C 6.080111 9.111261 10.010970 8.709545 9.670597 28 C 6.765952 9.305035 9.876744 9.180387 10.144142 29 C 6.299485 8.492436 8.675360 8.434118 9.383777 30 C 4.982982 7.359579 7.469771 7.048866 7.997770 31 C 8.196735 10.547386 11.127417 10.608474 11.571649 32 H 7.363196 6.709481 5.453157 4.593658 3.651266 33 H 7.417475 7.262331 2.767094 4.940253 4.603716 34 H 3.020726 2.591208 4.492818 2.425364 2.778139 35 H 6.284093 2.660958 4.490318 6.026020 6.335170 36 H 3.733031 5.617592 2.998138 3.325857 4.055232 37 H 2.445799 6.605163 8.070674 5.293648 6.157278 38 H 4.432134 8.173848 9.336520 7.230783 8.160571 39 H 6.776687 9.925348 11.032384 9.501239 10.452838 40 H 7.123162 8.896033 8.800167 9.049859 9.978374 41 H 4.920449 6.860719 6.531606 6.602168 7.519052 42 H 5.270048 6.508319 2.254723 3.352167 3.524776 43 H 4.698042 6.962086 3.828316 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618610 6.149662 0.000000 10 N 15.666266 14.235550 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400825 12 C 1.323162 2.200120 1.340183 7.188466 14.596666 13 C 3.609621 2.432537 1.452941 4.917565 12.381814 14 C 4.478375 2.869661 2.437476 3.778643 11.382377 15 C 4.911106 3.727091 3.281300 3.577981 10.926710 16 C 5.526903 4.202067 4.193243 3.978354 11.036410 17 C 6.101099 5.144508 5.121500 4.764440 11.226667 18 C 6.363294 5.813708 5.491119 5.028827 11.068747 19 C 5.631734 5.336341 4.736904 4.990746 11.295125 20 C 4.746032 4.253394 3.528995 4.469238 11.370881 21 C 5.770484 4.327653 3.756836 2.409101 9.955488 22 C 7.078307 5.392304 5.045521 1.301668 8.877459 23 C 9.190102 7.256636 7.183282 2.307288 7.767122 24 C 9.293315 7.566138 7.257018 1.377054 6.865379 25 C 10.618521 8.979280 8.586957 2.459695 5.389598 26 C 11.799361 10.040439 9.745715 3.737188 4.831677 27 C 13.031619 11.342209 10.983319 4.876918 3.509229 28 C 13.201687 11.689221 11.194516 5.074806 2.595170 29 C 12.166365 10.800977 10.209805 4.230097 3.509806 30 C 10.840909 9.427543 8.869347 2.846600 4.832451 31 C 14.559072 13.095054 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147055 33 H 2.151098 3.228110 2.128630 7.336015 14.520274 34 H 5.849484 4.196357 4.458591 4.074663 11.136896 35 H 7.392368 6.893774 6.575120 5.478583 10.800569 36 H 6.017955 4.873706 4.030630 2.576239 9.735521 37 H 10.051839 8.035416 8.076338 3.350232 7.729785 38 H 11.846197 9.955988 9.789001 4.091127 5.632956 39 H 13.942884 12.180175 11.882088 5.839033 3.491938 40 H 12.479347 11.273962 10.588511 4.862942 3.493083 41 H 10.062492 8.801846 8.150169 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171347 43 H 4.155953 2.792351 2.085203 5.149371 12.511781 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612674 1.517839 0.000000 15 C 4.645779 4.114397 2.695700 1.577322 0.000000 16 C 5.022962 5.027882 3.891067 2.589663 1.476503 17 C 5.728838 5.713574 4.984848 3.826590 2.448515 18 C 6.293543 5.847190 5.306366 4.376055 2.812374 19 C 5.792021 4.945255 4.520712 3.905518 2.442019 20 C 4.865546 3.897024 3.187911 2.689655 1.467348 21 C 5.470438 4.785948 2.599131 1.467190 1.586449 22 C 6.606417 6.172041 3.887731 2.619482 2.679741 23 C 8.505372 8.404725 6.089229 4.792629 4.887778 24 C 8.791764 8.376045 6.050747 4.834722 4.713091 25 C 10.189207 9.647031 7.336385 6.189851 5.938089 26 C 11.279949 10.865292 8.500156 7.333227 7.179342 27 C 12.569601 12.058055 9.711136 8.584667 8.344895 28 C 12.872853 12.166367 9.906831 8.852484 8.463232 29 C 11.938302 11.099498 8.935594 7.939738 7.447983 30 C 10.575142 9.796218 7.606878 6.570269 6.118872 31 C 14.267925 13.502816 11.268887 10.247562 9.817243 32 H 1.080241 3.137399 4.463143 4.870781 5.412408 33 H 3.151307 1.079551 2.875807 4.062018 4.425228 34 H 5.110776 5.455509 4.160090 2.758290 2.217646 35 H 7.345401 6.894341 6.352766 5.386157 3.812805 36 H 5.942350 4.881281 2.756782 2.175372 2.211875 37 H 9.280264 9.329204 7.031034 5.733477 5.866053 38 H 11.216794 10.978759 8.584382 7.387161 7.378714 39 H 13.423850 12.994157 10.615814 9.476102 9.294751 40 H 12.359432 11.379105 9.330634 8.420095 7.826730 41 H 9.896118 8.990428 6.912946 5.949648 5.389239 42 H 4.146575 2.666700 1.086073 2.177740 2.915541 43 H 3.904366 3.175877 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644539 22 C 3.098166 4.146377 4.664841 4.599384 3.857611 23 C 4.748973 5.607805 6.339710 6.639383 6.124055 24 C 4.809507 5.543581 5.970549 6.148658 5.720026 25 C 6.041085 6.588725 6.823358 7.024958 6.759427 26 C 7.158756 7.707368 8.051290 8.348525 8.088247 27 C 8.344441 8.780559 8.989961 9.289347 9.132101 28 C 8.571637 8.888209 8.870606 9.091411 9.043272 29 C 7.673229 7.947949 7.781566 7.900390 7.884383 30 C 6.366709 6.747228 6.681354 6.777152 6.654815 31 C 9.926548 10.166099 10.062935 10.287615 10.314758 32 H 5.547832 6.175633 6.866452 6.523635 5.705722 33 H 5.513012 6.113616 6.001931 4.919474 3.920838 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709102 37 H 5.579822 6.384009 7.202893 7.607922 7.135644 38 H 7.262724 7.902318 8.425703 8.775912 8.434516 39 H 9.230210 9.676639 9.956867 10.306512 10.140677 40 H 8.130348 8.300271 7.946937 7.990577 8.072243 41 H 5.773902 6.113824 5.893073 5.864571 5.763688 42 H 4.309113 5.251087 5.278642 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705432 4.229644 32 H 6.295529 7.319423 9.048564 9.453967 10.879269 33 H 5.003084 6.456272 8.792589 8.603293 9.779578 34 H 2.953567 3.063200 4.299892 4.663570 5.987685 35 H 4.923052 5.324882 6.754081 6.299627 6.963310 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737446 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484925 3.744541 4.035299 2.679157 2.147676 42 H 2.758850 4.154231 6.485964 6.219215 7.372961 43 H 3.082865 4.119965 6.095543 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598481 12.713159 11.340803 33 H 11.050931 12.175546 12.169833 11.034560 9.786454 34 H 6.960846 8.219541 8.620950 7.867498 6.542292 35 H 8.144886 8.962743 8.750810 7.671085 6.703828 36 H 6.255099 7.325344 7.327821 6.258788 4.971119 37 H 2.922568 4.252545 5.282360 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783810 8.717415 7.449327 43 H 8.518322 9.747069 10.032118 9.150785 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007372 5.504134 6.080858 0.000000 35 H 9.852706 7.880557 6.996279 4.191200 0.000000 36 H 8.645953 6.865239 4.864265 3.963096 5.178131 37 H 6.621982 9.745320 9.770934 5.004973 7.557725 38 H 4.582941 11.781757 11.257404 6.905418 8.589100 39 H 2.675683 14.045637 13.147823 9.024886 9.916974 40 H 2.676306 13.175008 11.220782 8.448628 7.758265 41 H 4.595894 10.705875 8.914674 6.105245 5.945823 42 H 11.092663 5.195692 2.573310 4.785259 6.272274 43 H 11.397081 4.810914 3.530604 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591448 2.279724 0.000000 39 H 8.314092 4.705925 2.453800 0.000000 40 H 6.590613 6.321170 4.956566 4.303186 0.000000 41 H 4.194705 4.776292 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824393 10.690129 8.997647 43 H 3.227624 6.971424 8.518999 10.597359 9.609504 41 42 43 41 H 0.000000 42 H 6.657649 0.000000 43 H 7.235389 1.775806 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): 0.3258598 0.0643689 0.0619615 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 2863.8715857439 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 = 2863.8374377892 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000015 -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 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3150 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2500 2427. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001312 -0.000000238 -0.000000142 2 9 -0.000000313 -0.000001689 -0.000000032 3 9 -0.000001349 0.000001050 0.000000208 4 8 0.000001015 0.000000534 -0.000000167 5 1 0.000001227 0.000000825 -0.000000044 6 7 -0.000000055 0.000002076 -0.000000029 7 7 0.000001095 0.000001373 -0.000000076 8 7 0.000000190 0.000001843 -0.000000137 9 7 0.000000067 -0.000000183 -0.000000093 10 7 -0.000000964 -0.000001981 0.000000036 11 6 0.000000612 0.000001507 -0.000000056 12 6 -0.000000276 0.000002177 0.000000211 13 6 0.000000338 0.000001660 -0.000000109 14 6 0.000000439 0.000000965 -0.000000093 15 6 -0.000000420 0.000000319 -0.000000131 16 6 0.000000084 -0.000000494 0.000000109 17 6 -0.000000469 -0.000001029 0.000000137 18 6 -0.000001440 -0.000001011 0.000000091 19 6 -0.000001268 -0.000000006 0.000000061 20 6 -0.000000816 0.000000412 0.000000131 21 6 0.000000025 0.000000478 0.000000195 22 6 0.000000397 0.000000161 -0.000000034 23 6 0.000001157 -0.000000754 -0.000000092 24 6 0.000000523 -0.000000529 -0.000000077 25 6 0.000000161 -0.000000885 0.000000010 26 6 0.000000626 -0.000001250 -0.000000052 27 6 0.000000350 -0.000001636 -0.000000031 28 6 -0.000000391 -0.000001484 -0.000000062 29 6 -0.000000863 -0.000000998 -0.000000009 30 6 -0.000000574 -0.000000785 0.000000047 31 6 -0.000000812 -0.000001624 0.000000330 32 1 0.000001065 0.000001426 -0.000000121 33 1 -0.000000750 0.000002420 0.000000037 34 1 0.000000603 -0.000000554 -0.000000053 35 1 -0.000001672 -0.000001275 0.000000121 36 1 -0.000000404 0.000000915 -0.000000036 37 1 0.000001661 -0.000001073 -0.000000136 38 1 0.000001258 -0.000001269 -0.000000088 39 1 0.000000715 -0.000001789 -0.000000037 40 1 -0.000001487 -0.000001014 0.000000145 41 1 -0.000000959 -0.000000533 0.000000104 42 1 -0.000000315 0.000001893 0.000000005 43 1 0.000000675 0.000002048 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 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 0.000000341 RMS 0.000000080 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 25 55 DE= -6.64D-11 DEPred=-7.76D-12 R= 8.56D+00 Trust test= 8.56D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 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 --- 0.00094 0.00180 0.00401 0.00920 0.01087 Eigenvalues --- 0.01206 0.01488 0.01552 0.01607 0.01791 Eigenvalues --- 0.01822 0.01897 0.01956 0.02000 0.02095 Eigenvalues --- 0.02105 0.02151 0.02160 0.02169 0.02191 Eigenvalues --- 0.02202 0.02212 0.02216 0.02243 0.02367 Eigenvalues --- 0.02453 0.02501 0.02559 0.02590 0.02760 Eigenvalues --- 0.02857 0.03486 0.04383 0.05216 0.05253 Eigenvalues --- 0.05764 0.05838 0.06641 0.07001 0.07424 Eigenvalues --- 0.07644 0.08277 0.09223 0.10114 0.12365 Eigenvalues --- 0.13059 0.14209 0.15713 0.15869 0.15968 Eigenvalues --- 0.15997 0.16004 0.16010 0.16053 0.16148 Eigenvalues --- 0.16559 0.17583 0.18060 0.19642 0.21116 Eigenvalues --- 0.21975 0.22202 0.22737 0.22978 0.23852 Eigenvalues --- 0.23997 0.24352 0.24452 0.24714 0.24953 Eigenvalues --- 0.24994 0.25044 0.25980 0.26367 0.27878 Eigenvalues --- 0.28212 0.29668 0.30563 0.31119 0.32152 Eigenvalues --- 0.32282 0.33225 0.34386 0.34752 0.34974 Eigenvalues --- 0.35031 0.35163 0.35252 0.35340 0.35414 Eigenvalues --- 0.35428 0.35489 0.35569 0.35744 0.35760 Eigenvalues --- 0.35977 0.36101 0.36725 0.39544 0.40283 Eigenvalues --- 0.42019 0.42549 0.43697 0.45834 0.46414 Eigenvalues --- 0.46609 0.47705 0.47961 0.48670 0.49121 Eigenvalues --- 0.50411 0.51345 0.51495 0.52483 0.53593 Eigenvalues --- 0.54519 0.56675 0.57478 0.58371 0.60795 Eigenvalues --- 0.64896 0.67480 1.28466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.08795056D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57223 0.42777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 0.00000 -0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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-0.00000 -0.00162 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 -3.13890 -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 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.610111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241234 7.313450 2 9 0 -1.081501 8.017174 3.886864 3 9 0 3.942224 9.708335 4.065611 4 8 0 3.113874 5.632788 4.849598 5 1 0 3.282235 5.418404 3.910339 6 7 0 5.206597 7.486688 0.927451 7 7 0 4.349716 6.049015 2.434266 8 7 0 4.957415 7.084179 3.062060 9 7 0 2.067089 7.504722 8.473853 10 7 0 -0.540243 9.410973 15.373996 11 6 0 4.523254 6.339396 1.157390 12 6 0 5.457243 7.928551 2.149209 13 6 0 4.960818 7.154167 4.513310 14 6 0 3.562566 6.916589 5.053942 15 6 0 2.450196 8.030543 4.955518 16 6 0 1.092328 7.559626 4.617154 17 6 0 0.152965 8.435575 4.211275 18 6 0 0.395507 9.854165 4.353767 19 6 0 1.685209 10.264599 4.333219 20 6 0 2.693355 9.394643 4.472596 21 6 0 3.119365 7.537988 6.306971 22 6 0 2.338081 6.871797 7.369178 23 6 0 1.066681 5.465536 8.879422 24 6 0 1.345879 6.720256 9.346061 25 6 0 0.942433 7.281842 10.649990 26 6 0 0.409271 6.470507 11.659540 27 6 0 0.024198 7.012946 12.874884 28 6 0 0.174683 8.386431 13.099332 29 6 0 0.712862 9.206866 12.101870 30 6 0 1.092327 8.653140 10.889246 31 6 0 -0.220609 8.953019 14.357332 32 1 0 4.143933 5.700301 0.373430 33 1 0 5.982925 8.833423 2.414342 34 1 0 0.856070 6.508056 4.713141 35 1 0 -0.443288 10.491847 4.628061 36 1 0 3.765212 8.310271 6.711900 37 1 0 0.508569 4.673565 9.356812 38 1 0 0.301067 5.402516 11.506870 39 1 0 -0.386315 6.377529 13.651162 40 1 0 0.830066 10.270084 12.277900 41 1 0 1.509467 9.282299 10.112258 42 1 0 5.360582 8.120263 4.807251 43 1 0 5.603781 6.364145 4.909175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950719 5.303753 0.000000 4 O 2.854391 4.920704 4.232125 0.000000 5 H 3.745876 5.079011 4.343179 0.978015 0.000000 6 N 7.611259 6.969915 4.047518 4.816604 4.108356 7 N 5.598041 5.956662 4.027153 2.744883 1.927687 8 N 5.648621 6.165978 2.987294 2.949656 2.510101 9 N 2.566249 5.587191 5.273011 4.211308 5.162844 10 N 9.354096 11.584035 12.168012 11.763937 12.726641 11 C 6.850005 6.455870 4.488329 4.014729 3.157069 12 C 6.914220 6.766275 3.022501 4.249001 3.759398 13 C 4.685963 6.135702 2.785990 2.416379 2.488793 14 C 3.358842 4.913321 2.985764 1.375219 1.905511 15 C 3.723336 3.689863 2.415175 2.490164 2.933932 16 C 3.612153 2.338420 3.611518 2.802389 3.143265 17 C 4.722776 1.343208 3.999953 4.126749 4.357317 18 C 5.640168 2.402933 3.561391 5.045334 5.310913 19 C 5.841036 3.592330 2.339906 4.874567 5.120051 20 C 5.123990 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871737 3.226639 2.398698 3.203593 22 C 1.742231 5.013177 4.640342 2.912950 3.868765 23 C 1.714200 6.004264 7.031562 4.523102 5.440835 24 C 2.542478 6.113673 6.599453 4.952430 5.915350 25 C 3.988982 7.097669 7.631557 6.409296 7.373599 26 C 4.704868 8.064061 8.979591 7.375090 8.331324 27 C 6.080110 9.111287 10.010961 8.709543 9.670597 28 C 6.765951 9.305048 9.876735 9.180386 10.144143 29 C 6.299484 8.492434 8.675351 8.434118 9.383779 30 C 4.982982 7.359574 7.469762 7.048866 7.997772 31 C 8.196734 10.547400 11.127408 10.608474 11.571650 32 H 7.363193 6.709491 5.453185 4.593654 3.651262 33 H 7.417462 7.262279 2.767060 4.940242 4.603704 34 H 3.020730 2.591208 4.492820 2.425364 2.778148 35 H 6.284108 2.660957 4.490318 6.026021 6.335177 36 H 3.733031 5.617594 2.998126 3.325857 4.055232 37 H 2.445800 6.605179 8.070670 5.293647 6.157279 38 H 4.432134 8.173887 9.336511 7.230780 8.160570 39 H 6.776687 9.925384 11.032376 9.501236 10.452838 40 H 7.123161 8.896021 8.800158 9.049860 9.978377 41 H 4.920448 6.860699 6.531597 6.602169 7.519055 42 H 5.270048 6.508316 2.254716 3.352167 3.524773 43 H 4.698040 6.962084 3.828312 2.595779 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173433 6.618617 6.149662 0.000000 10 N 15.666260 14.235557 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188456 14.596658 13 C 3.609621 2.432536 1.452941 4.917566 12.381815 14 C 4.478368 2.869668 2.437475 3.778643 11.382377 15 C 4.911094 3.727110 3.281301 3.577980 10.926710 16 C 5.526883 4.202086 4.193240 3.978354 11.036413 17 C 6.101072 5.144527 5.121495 4.764445 11.226677 18 C 6.363267 5.813727 5.491114 5.028835 11.068762 19 C 5.631715 5.336363 4.736902 4.990752 11.295135 20 C 4.746022 4.253416 3.528997 4.469236 11.370882 21 C 5.770477 4.327661 3.756836 2.409101 9.955488 22 C 7.078298 5.392310 5.045520 1.301668 8.877459 23 C 9.190092 7.256638 7.183280 2.307288 7.767122 24 C 9.293306 7.566143 7.257017 1.377054 6.865379 25 C 10.618513 8.979285 8.586957 2.459695 5.389598 26 C 11.799351 10.040441 9.745710 3.737186 4.831678 27 C 13.031609 11.342213 10.983315 4.876917 3.509229 28 C 13.201680 11.689228 11.194516 5.074806 2.595170 29 C 12.166360 10.800987 10.209809 4.230099 3.509806 30 C 10.840903 9.427552 8.869350 2.846603 4.832451 31 C 14.559066 13.095061 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147061 33 H 2.151098 3.228110 2.128630 7.336000 14.520259 34 H 5.849466 4.196374 4.458589 4.074661 11.136896 35 H 7.392340 6.893793 6.575116 5.478597 10.800593 36 H 6.017950 4.873713 4.030630 2.576240 9.735523 37 H 10.051829 8.035417 8.076335 3.350232 7.729783 38 H 11.846185 9.955987 9.788992 4.091124 5.632956 39 H 13.942873 12.180176 11.882082 5.839031 3.491939 40 H 12.479343 11.273975 10.588518 4.862944 3.493083 41 H 10.062488 8.801858 8.150176 2.480946 5.648341 42 H 3.934206 3.308018 2.069228 4.966886 12.171350 43 H 4.155957 2.792340 2.085203 5.149372 12.511781 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612664 1.517839 0.000000 15 C 4.645786 4.114378 2.695701 1.577323 0.000000 16 C 5.022966 5.027857 3.891066 2.589664 1.476502 17 C 5.728840 5.713542 4.984846 3.826590 2.448514 18 C 6.293546 5.847157 5.306365 4.376056 2.812374 19 C 5.792029 4.945226 4.520711 3.905519 2.442021 20 C 4.865558 3.897003 3.187911 2.689655 1.467348 21 C 5.470440 4.785938 2.599132 1.467190 1.586450 22 C 6.606416 6.172031 3.887732 2.619482 2.679741 23 C 8.505369 8.404715 6.089229 4.792629 4.887780 24 C 8.791763 8.376035 6.050747 4.834721 4.713092 25 C 10.189207 9.647021 7.336386 6.189851 5.938090 26 C 11.279947 10.865280 8.500151 7.333224 7.179345 27 C 12.569600 12.058044 9.711132 8.584665 8.344898 28 C 12.872855 12.166358 9.906832 8.852484 8.463233 29 C 11.938305 11.099492 8.935600 7.939740 7.447981 30 C 10.575145 9.796212 7.606885 6.570271 6.118869 31 C 14.267927 13.502808 11.268887 10.247562 9.817243 32 H 1.080241 3.137399 4.463142 4.870784 5.412421 33 H 3.151307 1.079551 2.875808 4.062004 4.425197 34 H 5.110778 5.455488 4.160090 2.758290 2.217645 35 H 7.345403 6.894307 6.352766 5.386159 3.812806 36 H 5.942353 4.881273 2.756782 2.175371 2.211875 37 H 9.280260 9.329194 7.031033 5.733476 5.866056 38 H 11.216789 10.978744 8.584372 7.387156 7.378719 39 H 13.423847 12.994144 10.615806 9.476098 9.294755 40 H 12.359437 11.379101 9.330643 8.420098 7.826726 41 H 9.896123 8.990424 6.912958 5.949652 5.389233 42 H 4.146576 2.666699 1.086073 2.177740 2.915541 43 H 3.904362 3.175886 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639096 3.741275 4.074197 3.658812 2.644539 22 C 3.098167 4.146382 4.664849 4.599390 3.857610 23 C 4.748978 5.607816 6.339723 6.639392 6.124056 24 C 4.809510 5.543590 5.970560 6.148666 5.720026 25 C 6.041087 6.588733 6.823371 7.024966 6.759427 26 C 7.158767 7.707389 8.051314 8.348541 8.088250 27 C 8.344451 8.780579 8.989985 9.289362 9.132104 28 C 8.571640 8.888219 8.870620 9.091420 9.043272 29 C 7.673224 7.947947 7.781569 7.900392 7.884380 30 C 6.366702 6.747224 6.681354 6.777152 6.654811 31 C 9.926551 10.166109 10.062951 10.287625 10.314758 32 H 5.547844 6.175646 6.866467 6.523654 5.705742 33 H 5.512974 6.113566 6.001876 4.919422 3.920796 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477892 4.395128 4.393098 3.715364 2.709099 37 H 5.579828 6.384022 7.202907 7.607932 7.135646 38 H 7.262741 7.902347 8.425733 8.775931 8.434520 39 H 9.230224 9.676665 9.956897 10.306531 10.140682 40 H 8.130338 8.300261 7.946931 7.990573 8.072238 41 H 5.773887 6.113807 5.893060 5.864562 5.763680 42 H 4.309112 5.251085 5.278640 4.281501 2.974918 43 H 4.676286 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279643 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295534 7.319425 9.048563 9.453968 10.879272 33 H 5.003068 6.456257 8.792575 8.603278 9.779564 34 H 2.953567 3.063200 4.299895 4.663570 5.987685 35 H 4.923060 5.324893 6.754100 6.299645 6.963331 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840322 2.737448 2.738095 2.162744 39 H 8.220316 6.865127 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758851 4.154233 6.485965 6.219217 7.372964 43 H 3.082866 4.119965 6.095542 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598485 12.713165 11.340808 33 H 11.050913 12.175529 12.169818 11.034547 9.786442 34 H 6.960854 8.219548 8.620949 7.867490 6.542283 35 H 8.144920 8.962777 8.750833 7.671094 6.703834 36 H 6.255095 7.325341 7.327822 6.258794 4.971126 37 H 2.922570 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613422 9.736008 9.783813 8.717424 7.449337 43 H 8.518314 9.747062 10.032118 9.150793 7.832877 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007372 5.504144 6.080826 0.000000 35 H 9.852730 7.880570 6.996223 4.191200 0.000000 36 H 8.645955 6.865244 4.864252 3.963095 5.178139 37 H 6.621981 9.745318 9.770921 5.004977 7.557746 38 H 4.582941 11.781756 11.257384 6.905433 8.589142 39 H 2.675684 14.045638 13.147805 9.024898 9.917016 40 H 2.676306 13.175016 11.220772 8.448616 7.758263 41 H 4.595894 10.705881 8.914664 6.105229 5.945811 42 H 11.092666 5.195693 2.573310 4.785258 6.272274 43 H 11.397081 4.810907 3.530620 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279731 0.000000 39 H 8.314086 4.705928 2.453800 0.000000 40 H 6.590623 6.321166 4.956566 4.303187 0.000000 41 H 4.194718 4.776288 4.296265 4.955353 2.475340 42 H 2.491786 7.491347 8.824383 10.690123 8.997661 43 H 3.227624 6.971422 8.518983 10.597347 9.609517 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235406 1.775805 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): 0.3258597 0.0643689 0.0619615 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 2863.8715067535 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 = 2863.8373587994 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000027 0.000022 -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 3.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2493 2282. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001311 -0.000000299 -0.000000086 2 9 -0.000000143 -0.000001631 0.000000105 3 9 -0.000000995 0.000001243 -0.000000025 4 8 0.000001108 0.000000686 -0.000000087 5 1 0.000001213 0.000000755 -0.000000150 6 7 0.000000189 0.000001918 0.000000070 7 7 0.000000490 0.000001538 -0.000000128 8 7 0.000000321 0.000001758 0.000000073 9 7 0.000000084 -0.000000108 0.000000010 10 7 -0.000001027 -0.000001922 0.000000180 11 6 0.000000732 0.000001749 -0.000000078 12 6 -0.000000086 0.000002025 -0.000000275 13 6 0.000000251 0.000001693 0.000000020 14 6 0.000000269 0.000000791 -0.000000012 15 6 -0.000000139 0.000000176 0.000000142 16 6 -0.000000062 -0.000000445 -0.000000081 17 6 -0.000000581 -0.000001036 -0.000000049 18 6 -0.000001164 -0.000000719 0.000000183 19 6 -0.000001633 -0.000000294 0.000000149 20 6 -0.000001288 0.000000515 0.000000086 21 6 0.000000035 0.000000653 -0.000000067 22 6 0.000000401 0.000000069 -0.000000019 23 6 0.000001207 -0.000000705 -0.000000134 24 6 0.000000484 -0.000000646 -0.000000026 25 6 0.000000204 -0.000000884 -0.000000033 26 6 0.000000602 -0.000001228 -0.000000032 27 6 0.000000278 -0.000001352 -0.000000025 28 6 -0.000000466 -0.000001385 0.000000166 29 6 -0.000000866 -0.000001177 0.000000231 30 6 -0.000000551 -0.000000789 0.000000094 31 6 -0.000000641 -0.000001849 -0.000000227 32 1 0.000000996 0.000001478 -0.000000080 33 1 -0.000000660 0.000002325 0.000000079 34 1 0.000000605 -0.000000677 -0.000000047 35 1 -0.000001620 -0.000001395 0.000000199 36 1 -0.000000394 0.000000911 0.000000078 37 1 0.000001628 -0.000001036 -0.000000144 38 1 0.000001173 -0.000001287 -0.000000150 39 1 0.000000634 -0.000001762 -0.000000105 40 1 -0.000001419 -0.000001054 0.000000158 41 1 -0.000000862 -0.000000544 0.000000101 42 1 -0.000000294 0.000001919 0.000000028 43 1 0.000000678 0.000002021 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 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 0.000000507 RMS 0.000000125 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 25 56 DE= 5.50D-11 DEPred=-2.61D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00011 0.00235 0.00273 0.00915 0.01093 Eigenvalues --- 0.01254 0.01489 0.01555 0.01643 0.01804 Eigenvalues --- 0.01872 0.01918 0.01950 0.02057 0.02100 Eigenvalues --- 0.02117 0.02151 0.02165 0.02187 0.02199 Eigenvalues --- 0.02209 0.02213 0.02238 0.02250 0.02416 Eigenvalues --- 0.02481 0.02508 0.02552 0.02620 0.02803 Eigenvalues --- 0.02881 0.03602 0.04724 0.05440 0.05484 Eigenvalues --- 0.05857 0.05916 0.06676 0.06998 0.07574 Eigenvalues --- 0.08113 0.08316 0.09317 0.10366 0.12497 Eigenvalues --- 0.13100 0.14814 0.15636 0.15871 0.15968 Eigenvalues --- 0.15997 0.16004 0.16009 0.16077 0.16152 Eigenvalues --- 0.16641 0.17569 0.18409 0.19869 0.21123 Eigenvalues --- 0.21948 0.22287 0.22890 0.22985 0.23765 Eigenvalues --- 0.24098 0.24348 0.24539 0.24794 0.24938 Eigenvalues --- 0.24998 0.25185 0.26012 0.26634 0.27912 Eigenvalues --- 0.28307 0.29741 0.30801 0.31367 0.32234 Eigenvalues --- 0.32368 0.33218 0.34432 0.34802 0.34976 Eigenvalues --- 0.35077 0.35199 0.35248 0.35338 0.35418 Eigenvalues --- 0.35428 0.35490 0.35593 0.35746 0.35792 Eigenvalues --- 0.35977 0.36106 0.36712 0.40257 0.41252 Eigenvalues --- 0.42017 0.42554 0.44506 0.45854 0.46632 Eigenvalues --- 0.46840 0.47804 0.48426 0.48815 0.49278 Eigenvalues --- 0.50976 0.51359 0.51634 0.52639 0.53626 Eigenvalues --- 0.54750 0.56720 0.57600 0.58371 0.60782 Eigenvalues --- 0.64906 0.67893 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.17148572D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11738 0.88262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99796 -0.00000 -0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 -0.00000 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0.00000 -0.00162 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 -3.13890 -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 0.000175 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.430907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726884 5.241247 7.313442 2 9 0 -1.081498 8.017138 3.886816 3 9 0 3.942213 9.708345 4.065624 4 8 0 3.113882 5.632791 4.849606 5 1 0 3.282254 5.418400 3.910350 6 7 0 5.206593 7.486698 0.927461 7 7 0 4.349744 6.049009 2.434279 8 7 0 4.957421 7.084187 3.062072 9 7 0 2.067083 7.504726 8.473856 10 7 0 -0.540198 9.410963 15.374021 11 6 0 4.523275 6.339392 1.157403 12 6 0 5.457231 7.928568 2.149218 13 6 0 4.960818 7.154180 4.513321 14 6 0 3.562565 6.916595 5.053947 15 6 0 2.450187 8.030542 4.955511 16 6 0 1.092326 7.559613 4.617136 17 6 0 0.152961 8.435551 4.211239 18 6 0 0.395490 9.854144 4.353724 19 6 0 1.685189 10.264589 4.333191 20 6 0 2.693340 9.394642 4.472587 21 6 0 3.119351 7.537997 6.306970 22 6 0 2.338067 6.871805 7.369176 23 6 0 1.066658 5.465547 8.879415 24 6 0 1.345868 6.720261 9.346061 25 6 0 0.942432 7.281844 10.649994 26 6 0 0.409236 6.470514 11.659530 27 6 0 0.024173 7.012950 12.874879 28 6 0 0.174705 8.386427 13.099346 29 6 0 0.712918 9.206857 12.101899 30 6 0 1.092371 8.653134 10.889269 31 6 0 -0.220575 8.953012 14.357352 32 1 0 4.143966 5.700287 0.373444 33 1 0 5.982893 8.833452 2.414348 34 1 0 0.856075 6.508041 4.713127 35 1 0 -0.443314 10.491820 4.628001 36 1 0 3.765190 8.310286 6.711899 37 1 0 0.508541 4.673577 9.356803 38 1 0 0.300994 5.402529 11.506845 39 1 0 -0.386367 6.377537 13.651146 40 1 0 0.830159 10.270068 12.277945 41 1 0 1.509538 9.282289 10.112293 42 1 0 5.360576 8.120279 4.807261 43 1 0 5.603783 6.364162 4.909191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228225 0.000000 3 F 5.950712 5.303756 0.000000 4 O 2.854392 4.920700 4.232128 0.000000 5 H 3.745877 5.079008 4.343189 0.978015 0.000000 6 N 7.611253 6.969881 4.047522 4.816599 4.108352 7 N 5.598044 5.956659 4.027171 2.744886 1.927690 8 N 5.648623 6.165967 2.987302 2.949656 2.510101 9 N 2.566248 5.587223 5.273003 4.211308 5.162846 10 N 9.354097 11.584111 12.168003 11.763936 12.726644 11 C 6.850003 6.455851 4.488344 4.014728 3.157068 12 C 6.914216 6.766245 3.022499 4.248997 3.759395 13 C 4.685970 6.135698 2.785992 2.416379 2.488791 14 C 3.358844 4.913319 2.985764 1.375218 1.905512 15 C 3.723328 3.689862 2.415175 2.490164 2.933936 16 C 3.612139 2.338420 3.611520 2.802387 3.143266 17 C 4.722761 1.343208 3.999956 4.126746 4.357317 18 C 5.640156 2.402933 3.561391 5.045332 5.310914 19 C 5.841027 3.592331 2.339906 4.874567 5.120055 20 C 5.123981 4.060794 1.350449 3.804014 4.058747 21 C 2.868276 4.871741 3.226632 2.398697 3.203594 22 C 1.742231 5.013187 4.640335 2.912950 3.868766 23 C 1.714200 6.004268 7.031553 4.523102 5.440836 24 C 2.542478 6.113701 6.599445 4.952431 5.915351 25 C 3.988983 7.097713 7.631549 6.409296 7.373601 26 C 4.704868 8.064082 8.979583 7.375091 8.331325 27 C 6.080111 9.111322 10.010953 8.709544 9.670598 28 C 6.765952 9.305113 9.876727 9.180386 10.144146 29 C 6.299485 8.492523 8.675342 8.434117 9.383782 30 C 4.982983 7.359657 7.469753 7.048866 7.997775 31 C 8.196735 10.547472 11.127400 10.608474 11.571653 32 H 7.363190 6.709475 5.453203 4.593654 3.651262 33 H 7.417457 7.262241 2.767042 4.940237 4.603700 34 H 3.020713 2.591207 4.492823 2.425362 2.778149 35 H 6.284096 2.660956 4.490318 6.026020 6.335178 36 H 3.733034 5.617599 2.998113 3.325857 4.055233 37 H 2.445799 6.605178 8.070662 5.293649 6.157280 38 H 4.432134 8.173880 9.336504 7.230781 8.160570 39 H 6.776687 9.925404 11.032368 9.501237 10.452839 40 H 7.123162 8.896132 8.800150 9.049859 9.978381 41 H 4.920450 6.860804 6.531588 6.602169 7.519059 42 H 5.270055 6.508316 2.254714 3.352167 3.524772 43 H 4.698053 6.962080 3.828313 2.595777 2.698452 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173427 6.618620 6.149659 0.000000 10 N 15.666254 14.235561 13.682902 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400830 12 C 1.323162 2.200120 1.340183 7.188448 14.596646 13 C 3.609621 2.432536 1.452940 4.917562 12.381803 14 C 4.478363 2.869672 2.437474 3.778642 11.382375 15 C 4.911082 3.727117 3.281299 3.577988 10.926725 16 C 5.526863 4.202090 4.193234 3.978373 11.036449 17 C 6.101043 5.144527 5.121485 4.764473 11.226736 18 C 6.363238 5.813729 5.491106 5.028864 11.068824 19 C 5.631693 5.336369 4.736899 4.990771 11.295174 20 C 4.746010 4.253426 3.528997 4.469243 11.370897 21 C 5.770470 4.327665 3.756836 2.409101 9.955487 22 C 7.078292 5.392313 5.045520 1.301667 8.877459 23 C 9.190086 7.256642 7.183280 2.307288 7.767123 24 C 9.293301 7.566146 7.257016 1.377054 6.865379 25 C 10.618507 8.979289 8.586954 2.459694 5.389598 26 C 11.799346 10.040445 9.745711 3.737189 4.831678 27 C 13.031604 11.342217 10.983315 4.876919 3.509229 28 C 13.201674 11.689231 11.194511 5.074806 2.595170 29 C 12.166352 10.800990 10.209800 4.230096 3.509806 30 C 10.840896 9.427556 8.869342 2.846600 4.832451 31 C 14.559059 13.095065 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554888 16.147069 33 H 2.151098 3.228110 2.128630 7.335987 14.520239 34 H 5.849448 4.196377 4.458583 4.074678 11.136929 35 H 7.392308 6.893794 6.575108 5.478634 10.800675 36 H 6.017945 4.873717 4.030630 2.576234 9.735513 37 H 10.051823 8.035421 8.076337 3.350232 7.729786 38 H 11.846182 9.955992 9.788998 4.091128 5.632956 39 H 13.942869 12.180180 11.882084 5.839033 3.491939 40 H 12.479335 11.273977 10.588505 4.862941 3.493083 41 H 10.062480 8.801861 8.150164 2.480940 5.648341 42 H 3.934207 3.308018 2.069229 4.966881 12.171336 43 H 4.155961 2.792333 2.085202 5.149365 12.511762 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612658 1.517839 0.000000 15 C 4.645784 4.114364 2.695702 1.577324 0.000000 16 C 5.022958 5.027837 3.891064 2.589663 1.476502 17 C 5.728826 5.713514 4.984843 3.826589 2.448514 18 C 6.293533 5.847128 5.306364 4.376056 2.812374 19 C 5.792024 4.945203 4.520712 3.905521 2.442022 20 C 4.865559 3.896987 3.187912 2.689656 1.467347 21 C 5.470439 4.785931 2.599133 1.467189 1.586450 22 C 6.606415 6.172025 3.887732 2.619482 2.679743 23 C 8.505368 8.404710 6.089231 4.792629 4.887778 24 C 8.791763 8.376029 6.050745 4.834721 4.713097 25 C 10.189208 9.647013 7.336381 6.189850 5.938099 26 C 11.279947 10.865276 8.500153 7.333226 7.179349 27 C 12.569601 12.058038 9.711131 8.584665 8.344904 28 C 12.872856 12.166348 9.906823 8.852482 8.463246 29 C 11.938307 11.099477 8.935584 7.939736 7.447999 30 C 10.575147 9.796198 7.606869 6.570267 6.118887 31 C 14.267929 13.502797 11.268877 10.247560 9.817257 32 H 1.080241 3.137399 4.463141 4.870785 5.412422 33 H 3.151307 1.079551 2.875809 4.061996 4.425176 34 H 5.110770 5.455471 4.160088 2.758289 2.217645 35 H 7.345388 6.894278 6.352766 5.386161 3.812808 36 H 5.942353 4.881268 2.756784 2.175371 2.211875 37 H 9.280258 9.329190 7.031037 5.733477 5.866052 38 H 11.216788 10.978745 8.584382 7.387160 7.378717 39 H 13.423847 12.994141 10.615809 9.476100 9.294758 40 H 12.359441 11.379083 9.330621 8.420093 7.826749 41 H 9.896126 8.990406 6.912935 5.949646 5.389257 42 H 4.146577 2.666700 1.086073 2.177740 2.915544 43 H 3.904360 3.175893 1.092815 2.119601 3.567091 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783704 2.389137 1.353592 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639098 3.741279 4.074203 3.658816 2.644538 22 C 3.098173 4.146391 4.664858 4.599396 3.857610 23 C 4.748978 5.607819 6.339726 6.639393 6.124052 24 C 4.809524 5.543612 5.970583 6.148679 5.720029 25 C 6.041110 6.588769 6.823408 7.024988 6.759434 26 C 7.158776 7.707405 8.051332 8.348552 8.088252 27 C 8.344466 8.780606 8.990014 9.289379 9.132109 28 C 8.571671 8.888270 8.870674 9.091454 9.043284 29 C 7.673268 7.948018 7.781643 7.900439 7.884398 30 C 6.366745 6.747290 6.681424 6.777196 6.654829 31 C 9.926585 10.166165 10.063009 10.287662 10.314772 32 H 5.547839 6.175635 6.866457 6.523652 5.705747 33 H 5.512947 6.113530 6.001838 4.919387 3.920770 34 H 1.082050 2.112240 3.396721 3.865674 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326643 36 H 3.477894 4.395133 4.393104 3.715368 2.709097 37 H 5.579825 6.384020 7.202906 7.607930 7.135640 38 H 7.262734 7.902342 8.425732 8.775930 8.434517 39 H 9.230232 9.676680 9.956915 10.306542 10.140684 40 H 8.130393 8.300349 7.947025 7.990633 8.072262 41 H 5.773944 6.113895 5.893152 5.864622 5.763705 42 H 4.309112 5.251085 5.278642 4.281504 2.974921 43 H 4.676285 5.872755 6.294031 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889224 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521979 4.950448 3.765426 2.422061 30 C 5.133190 4.137143 3.768406 2.486312 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295534 7.319425 9.048562 9.453970 10.879275 33 H 5.003057 6.456247 8.792567 8.603267 9.779550 34 H 2.953568 3.063204 4.299894 4.663583 5.987706 35 H 4.923068 5.324907 6.754106 6.299676 6.963379 36 H 1.085130 2.130239 4.480261 3.914090 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737445 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953930 6.157758 5.889767 4.632821 3.404748 41 H 4.484923 3.744541 4.035300 2.679157 2.147676 42 H 2.758853 4.154233 6.485967 6.219214 7.372957 43 H 3.082868 4.119967 6.095547 6.159745 7.451655 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228063 13.598491 12.713174 11.340816 33 H 11.050906 12.175519 12.169801 11.034523 9.786419 34 H 6.960862 8.219562 8.620979 7.867532 6.542323 35 H 8.144946 8.962816 8.750904 7.671190 6.703923 36 H 6.255097 7.325340 7.327814 6.258778 4.971109 37 H 2.922567 4.252545 5.282361 5.303579 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392173 2.144487 1.083308 42 H 8.613425 9.736007 9.783801 8.717403 7.449317 43 H 8.518316 9.747059 10.032103 9.150766 7.832852 31 32 33 34 35 31 C 0.000000 32 H 15.005970 0.000000 33 H 13.458553 4.166973 0.000000 34 H 10.007404 5.504139 6.080804 0.000000 35 H 9.852808 7.880558 6.996183 4.191200 0.000000 36 H 8.645945 6.865245 4.864242 3.963095 5.178149 37 H 6.621984 9.745316 9.770914 5.004974 7.557747 38 H 4.582941 11.781754 11.257384 6.905424 8.589143 39 H 2.675684 14.045639 13.147799 9.024903 9.917042 40 H 2.676306 13.175028 11.220742 8.448668 7.758385 41 H 4.595894 10.705892 8.914634 6.105281 5.945928 42 H 11.092652 5.195694 2.573311 4.785258 6.272279 43 H 11.397063 4.810903 3.530631 4.753932 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591450 2.279722 0.000000 39 H 8.314090 4.705925 2.453800 0.000000 40 H 6.590600 6.321172 4.956566 4.303186 0.000000 41 H 4.194691 4.776294 4.296265 4.955353 2.475340 42 H 2.491788 7.491350 8.824395 10.690126 8.997632 43 H 3.227628 6.971429 8.518999 10.597352 9.609481 41 42 43 41 H 0.000000 42 H 6.657636 0.000000 43 H 7.235370 1.775805 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): 0.3258589 0.0643687 0.0619615 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 2863.8710643798 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 = 2863.8369164356 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.77D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 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 0.000001307 -0.000000246 -0.000000074 2 9 -0.000000316 -0.000001700 0.000000021 3 9 -0.000001322 0.000001027 0.000000102 4 8 0.000001175 0.000000630 -0.000000190 5 1 0.000001195 0.000000913 0.000000012 6 7 0.000000093 0.000002053 -0.000000073 7 7 0.000000686 0.000001436 -0.000000021 8 7 0.000000153 0.000001697 -0.000000366 9 7 0.000000079 -0.000000111 0.000000057 10 7 -0.000001048 -0.000001908 0.000000158 11 6 0.000000700 0.000001587 0.000000037 12 6 -0.000000048 0.000002159 0.000000170 13 6 0.000000186 0.000001733 0.000000045 14 6 0.000000334 0.000000720 -0.000000049 15 6 -0.000000084 0.000000413 0.000000113 16 6 -0.000000017 -0.000000485 -0.000000068 17 6 -0.000000396 -0.000000934 0.000000050 18 6 -0.000001246 -0.000000817 0.000000174 19 6 -0.000001657 -0.000000144 0.000000148 20 6 -0.000000868 0.000000391 0.000000014 21 6 0.000000021 0.000000577 -0.000000094 22 6 0.000000422 0.000000041 -0.000000117 23 6 0.000001259 -0.000000749 -0.000000025 24 6 0.000000382 -0.000000626 -0.000000057 25 6 0.000000204 -0.000000853 -0.000000030 26 6 0.000000628 -0.000001267 -0.000000038 27 6 0.000000341 -0.000001495 0.000000039 28 6 -0.000000456 -0.000001428 0.000000043 29 6 -0.000000913 -0.000001042 0.000000125 30 6 -0.000000563 -0.000000806 0.000000078 31 6 -0.000000634 -0.000001820 -0.000000071 32 1 0.000001026 0.000001457 -0.000000080 33 1 -0.000000700 0.000002347 0.000000044 34 1 0.000000593 -0.000000643 -0.000000062 35 1 -0.000001621 -0.000001371 0.000000169 36 1 -0.000000401 0.000000877 0.000000027 37 1 0.000001659 -0.000001049 -0.000000167 38 1 0.000001246 -0.000001267 -0.000000087 39 1 0.000000724 -0.000001783 -0.000000080 40 1 -0.000001507 -0.000001033 0.000000114 41 1 -0.000000974 -0.000000516 0.000000104 42 1 -0.000000304 0.000001939 0.000000018 43 1 0.000000662 0.000002094 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 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 0.000000187 RMS 0.000000051 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 25 57 DE= 3.64D-12 DEPred=-1.43D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00093 0.00158 0.00197 0.00810 0.01072 Eigenvalues --- 0.01150 0.01391 0.01527 0.01579 0.01803 Eigenvalues --- 0.01876 0.01934 0.01955 0.02039 0.02094 Eigenvalues --- 0.02107 0.02114 0.02151 0.02163 0.02198 Eigenvalues --- 0.02209 0.02212 0.02231 0.02251 0.02398 Eigenvalues --- 0.02466 0.02514 0.02580 0.02600 0.02745 Eigenvalues --- 0.02891 0.03531 0.04859 0.05176 0.05471 Eigenvalues --- 0.05614 0.05853 0.06441 0.06931 0.07467 Eigenvalues --- 0.07654 0.08274 0.09218 0.09993 0.12413 Eigenvalues --- 0.13077 0.14657 0.15440 0.15876 0.15968 Eigenvalues --- 0.15999 0.16005 0.16012 0.16055 0.16152 Eigenvalues --- 0.16590 0.17605 0.18209 0.19737 0.21040 Eigenvalues --- 0.21224 0.22047 0.22845 0.22988 0.23766 Eigenvalues --- 0.24051 0.24295 0.24576 0.24744 0.24923 Eigenvalues --- 0.24995 0.25076 0.25983 0.26624 0.27985 Eigenvalues --- 0.28084 0.29749 0.30496 0.30973 0.31898 Eigenvalues --- 0.32366 0.33172 0.34414 0.34676 0.34949 Eigenvalues --- 0.34992 0.35159 0.35261 0.35343 0.35406 Eigenvalues --- 0.35428 0.35496 0.35570 0.35745 0.35780 Eigenvalues --- 0.35979 0.36111 0.36853 0.39576 0.40406 Eigenvalues --- 0.42034 0.42461 0.42699 0.45845 0.46474 Eigenvalues --- 0.46648 0.47816 0.48327 0.48630 0.49108 Eigenvalues --- 0.50470 0.51427 0.51529 0.52561 0.53381 Eigenvalues --- 0.54530 0.56671 0.57166 0.58323 0.60747 Eigenvalues --- 0.64998 0.67682 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.68182042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99974 0.00026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59878 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56063 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00001 -0.00001 2.99795 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 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 0.000257 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.680209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726949 5.241218 7.313465 2 9 0 -1.081505 8.017184 3.886902 3 9 0 3.942224 9.708328 4.065597 4 8 0 3.113873 5.632784 4.849595 5 1 0 3.282211 5.418412 3.910328 6 7 0 5.206613 7.486688 0.927445 7 7 0 4.349669 6.049043 2.434249 8 7 0 4.957409 7.084178 3.062051 9 7 0 2.067095 7.504718 8.473852 10 7 0 -0.540282 9.410987 15.373974 11 6 0 4.523222 6.339424 1.157375 12 6 0 5.457277 7.928533 2.149204 13 6 0 4.960818 7.154160 4.513302 14 6 0 3.562569 6.916582 5.053940 15 6 0 2.450201 8.030543 4.955529 16 6 0 1.092329 7.559628 4.617175 17 6 0 0.152965 8.435580 4.211302 18 6 0 0.395512 9.854169 4.353791 19 6 0 1.685214 10.264598 4.333236 20 6 0 2.693360 9.394641 4.472601 21 6 0 3.119377 7.537981 6.306973 22 6 0 2.338097 6.871789 7.369182 23 6 0 1.066712 5.465523 8.879433 24 6 0 1.345892 6.720249 9.346064 25 6 0 0.942436 7.281840 10.649988 26 6 0 0.409282 6.470506 11.659543 27 6 0 0.024198 7.012950 12.874881 28 6 0 0.174664 8.386439 13.099319 29 6 0 0.712834 9.206872 12.101852 30 6 0 1.092310 8.653142 10.889233 31 6 0 -0.220641 8.953031 14.357313 32 1 0 4.143874 5.700349 0.373411 33 1 0 5.982996 8.833382 2.414341 34 1 0 0.856067 6.508059 4.713168 35 1 0 -0.443280 10.491853 4.628090 36 1 0 3.765231 8.310259 6.711902 37 1 0 0.508607 4.673548 9.356828 38 1 0 0.301094 5.402512 11.506881 39 1 0 -0.386308 6.377534 13.651164 40 1 0 0.830023 10.270093 12.277874 41 1 0 1.509445 9.282300 10.112241 42 1 0 5.360586 8.120254 4.807244 43 1 0 5.603780 6.364134 4.909160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228263 0.000000 3 F 5.950728 5.303749 0.000000 4 O 2.854389 4.920705 4.232124 0.000000 5 H 3.745875 5.078994 4.343167 0.978016 0.000000 6 N 7.611271 6.969953 4.047513 4.816615 4.108367 7 N 5.598034 5.956630 4.027118 2.744879 1.927685 8 N 5.648619 6.165985 2.987284 2.949658 2.510107 9 N 2.566248 5.587166 5.273018 4.211309 5.162842 10 N 9.354096 11.583974 12.168018 11.763937 12.726637 11 C 6.850011 6.455863 4.488299 4.014735 3.157075 12 C 6.914231 6.766323 3.022519 4.249013 3.759411 13 C 4.685954 6.135704 2.785992 2.416378 2.488798 14 C 3.358839 4.913321 2.985767 1.375217 1.905509 15 C 3.723343 3.689864 2.415176 2.490167 2.933924 16 C 3.612166 2.338420 3.611517 2.802390 3.143250 17 C 4.722794 1.343208 3.999950 4.126749 4.357300 18 C 5.640187 2.402932 3.561389 5.045335 5.310897 19 C 5.841049 3.592329 2.339906 4.874566 5.120036 20 C 5.124000 4.060793 1.350449 3.804014 4.058730 21 C 2.868275 4.871734 3.226646 2.398699 3.203591 22 C 1.742231 5.013171 4.640350 2.912950 3.868763 23 C 1.714200 6.004264 7.031571 4.523101 5.440833 24 C 2.542478 6.113652 6.599461 4.952430 5.915347 25 C 3.988983 7.097633 7.631564 6.409296 7.373596 26 C 4.704868 8.064032 8.979598 7.375092 8.331323 27 C 6.080111 9.111248 10.010968 8.709544 9.670595 28 C 6.765952 9.304995 9.876742 9.180387 10.144140 29 C 6.299483 8.492374 8.675356 8.434117 9.383773 30 C 4.982982 7.359522 7.469768 7.048865 7.997765 31 C 8.196735 10.547341 11.127414 10.608474 11.571646 32 H 7.363198 6.709466 5.453145 4.593658 3.651265 33 H 7.417479 7.262354 2.767115 4.940259 4.603720 34 H 3.020739 2.591208 4.492820 2.425367 2.778138 35 H 6.284131 2.660954 4.490318 6.026023 6.335161 36 H 3.733026 5.617595 2.998142 3.325857 4.055232 37 H 2.445801 6.605184 8.070679 5.293647 6.157278 38 H 4.432134 8.173871 9.336519 7.230782 8.160571 39 H 6.776688 9.925350 11.032383 9.501239 10.452839 40 H 7.123161 8.895952 8.800163 9.049858 9.978370 41 H 4.920447 6.860641 6.531602 6.602166 7.519046 42 H 5.270038 6.508317 2.254722 3.352166 3.524776 43 H 4.698025 6.962085 3.828316 2.595777 2.698470 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173443 6.618606 6.149664 0.000000 10 N 15.666268 14.235546 13.682913 7.618658 0.000000 11 C 1.355029 1.320928 2.090686 7.805211 15.400820 12 C 1.323161 2.200120 1.340183 7.188472 14.596675 13 C 3.609620 2.432539 1.452941 4.917569 12.381825 14 C 4.478378 2.869658 2.437476 3.778643 11.382378 15 C 4.911115 3.727087 3.281304 3.577969 10.926693 16 C 5.526913 4.202059 4.193246 3.978334 11.036380 17 C 6.101104 5.144493 5.121499 4.764423 11.226632 18 C 6.363294 5.813690 5.491116 5.028819 11.068720 19 C 5.631736 5.336326 4.736902 4.990739 11.295105 20 C 4.746036 4.253383 3.528995 4.469232 11.370869 21 C 5.770486 4.327649 3.756836 2.409102 9.955489 22 C 7.078309 5.392300 5.045521 1.301667 8.877460 23 C 9.190104 7.256632 7.183280 2.307288 7.767121 24 C 9.293317 7.566134 7.257018 1.377054 6.865379 25 C 10.618522 8.979275 8.586959 2.459694 5.389598 26 C 11.799362 10.040435 9.745713 3.737186 4.831677 27 C 13.031619 11.342205 10.983318 4.876917 3.509228 28 C 13.201688 11.689217 11.194520 5.074807 2.595170 29 C 12.166366 10.800972 10.209811 4.230098 3.509807 30 C 10.840910 9.427538 8.869352 2.846602 4.832452 31 C 14.559073 13.095050 12.565340 6.476608 1.159954 32 H 2.151133 2.100236 3.131391 8.554877 16.147045 33 H 2.151097 3.228111 2.128631 7.336028 14.520291 34 H 5.849501 4.196358 4.458599 4.074637 11.136857 35 H 7.392367 6.893755 6.575117 5.478581 10.800543 36 H 6.017957 4.873703 4.030630 2.576243 9.735529 37 H 10.051842 8.035412 8.076336 3.350232 7.729782 38 H 11.846197 9.955984 9.788995 4.091123 5.632956 39 H 13.942884 12.180171 11.882086 5.839031 3.491936 40 H 12.479348 11.273958 10.588521 4.862945 3.493084 41 H 10.062493 8.801840 8.150176 2.480945 5.648343 42 H 3.934204 3.308017 2.069228 4.966888 12.171360 43 H 4.155951 2.792358 2.085203 5.149379 12.511800 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481024 2.536746 0.000000 14 C 4.054527 3.612680 1.517839 0.000000 15 C 4.645780 4.114410 2.695702 1.577325 0.000000 16 C 5.022962 5.027897 3.891067 2.589664 1.476503 17 C 5.728829 5.713587 4.984846 3.826590 2.448514 18 C 6.293529 5.847200 5.306366 4.376057 2.812375 19 C 5.792009 4.945266 4.520711 3.905520 2.442019 20 C 4.865539 3.897035 3.187911 2.689657 1.467348 21 C 5.470437 4.785953 2.599131 1.467190 1.586447 22 C 6.606416 6.172047 3.887731 2.619481 2.679738 23 C 8.505372 8.404729 6.089225 4.792627 4.887780 24 C 8.791762 8.376051 6.050749 4.834721 4.713084 25 C 10.189204 9.647037 7.336390 6.189851 5.938078 26 C 11.279947 10.865295 8.500154 7.333225 7.179336 27 C 12.569599 12.058059 9.711136 8.584665 8.344886 28 C 12.872849 12.166375 9.906839 8.852485 8.463217 29 C 11.938295 11.099508 8.935608 7.939740 7.447961 30 C 10.575136 9.796228 7.606891 6.570270 6.118851 31 C 14.267920 13.502825 11.268896 10.247563 9.817226 32 H 1.080241 3.137399 4.463144 4.870780 5.412406 33 H 3.151306 1.079551 2.875808 4.062028 4.425249 34 H 5.110785 5.455528 4.160092 2.758291 2.217647 35 H 7.345384 6.894350 6.352767 5.386161 3.812807 36 H 5.942349 4.881286 2.756781 2.175372 2.211875 37 H 9.280265 9.329207 7.031029 5.733475 5.866058 38 H 11.216793 10.978757 8.584372 7.387156 7.378714 39 H 13.423849 12.994159 10.615811 9.476099 9.294745 40 H 12.359425 11.379119 9.330654 8.420099 7.826704 41 H 9.896110 8.990441 6.912965 5.949651 5.389211 42 H 4.146574 2.666699 1.086073 2.177739 2.915540 43 H 3.904371 3.175872 1.092815 2.119600 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353590 0.000000 20 C 2.439565 2.727945 2.346357 1.338883 0.000000 21 C 2.639093 3.741272 4.074198 3.658811 2.644541 22 C 3.098161 4.146377 4.664848 4.599389 3.857613 23 C 4.748977 5.607818 6.339729 6.639396 6.124061 24 C 4.809495 5.543574 5.970550 6.148658 5.720025 25 C 6.041065 6.588706 6.823349 7.024950 6.759421 26 C 7.158749 7.707367 8.051297 8.348528 8.088245 27 C 8.344428 8.780550 8.989960 9.289343 9.132097 28 C 8.571609 8.888179 8.870584 9.091394 9.043260 29 C 7.673188 7.947900 7.781525 7.900361 7.884365 30 C 6.366669 6.747182 6.681317 6.777125 6.654799 31 C 9.926517 10.166065 10.062909 10.287595 10.314745 32 H 5.547827 6.175618 6.866431 6.523618 5.705711 33 H 5.513035 6.113638 6.001954 4.919498 3.920860 34 H 1.082050 2.112240 3.396722 3.865672 3.430142 35 H 3.310008 2.181165 1.088785 2.160804 3.326645 36 H 3.477892 4.395130 4.393103 3.715369 2.709107 37 H 5.579830 6.384027 7.202917 7.607939 7.135653 38 H 7.262730 7.902336 8.425726 8.775925 8.434520 39 H 9.230204 9.676640 9.956876 10.306516 10.140676 40 H 8.130298 8.300207 7.946879 7.990536 8.072220 41 H 5.773849 6.113759 5.893015 5.864530 5.763664 42 H 4.309112 5.251085 5.278640 4.281501 2.974918 43 H 4.676287 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588829 2.539550 1.475933 0.000000 26 C 6.093778 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492863 5.521979 4.950445 3.765425 2.422060 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829840 7.727398 6.620208 5.705433 4.229644 32 H 6.295526 7.319421 9.048563 9.453962 10.879262 33 H 5.003095 6.456282 8.792596 8.603304 9.779591 34 H 2.953562 3.063188 4.299886 4.663548 5.987656 35 H 4.923061 5.324895 6.754109 6.299636 6.963307 36 H 1.085130 2.130240 4.480259 3.914095 4.953214 37 H 4.931807 3.482820 1.080098 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162743 39 H 8.220317 6.865127 5.070744 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744543 4.035296 2.679157 2.147676 42 H 2.758848 4.154230 6.485960 6.219217 7.372966 43 H 3.082865 4.119965 6.095536 6.159752 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788455 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912896 13.228054 13.598472 12.713146 11.340791 33 H 11.050937 12.175555 12.169849 11.034580 9.786474 34 H 6.960830 8.219519 8.620913 7.867450 6.542245 35 H 8.144902 8.962749 8.750791 7.671043 6.703791 36 H 6.255096 7.325343 7.327828 6.258802 4.971133 37 H 2.922570 4.252546 5.282358 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872554 3.402074 39 H 2.146663 1.083921 2.157527 3.407879 3.872076 40 H 3.872496 3.408043 2.156947 1.084046 2.147476 41 H 3.392740 3.871445 3.392173 2.144488 1.083308 42 H 8.613424 9.736011 9.783820 8.717433 7.449344 43 H 8.518321 9.747072 10.032134 9.150810 7.832891 31 32 33 34 35 31 C 0.000000 32 H 15.005947 0.000000 33 H 13.458603 4.166973 0.000000 34 H 10.007334 5.504140 6.080882 0.000000 35 H 9.852681 7.880532 6.996301 4.191200 0.000000 36 H 8.645961 6.865236 4.864275 3.963092 5.178146 37 H 6.621980 9.745321 9.770941 5.004972 7.557760 38 H 4.582942 11.781758 11.257404 6.905416 8.589136 39 H 2.675683 14.045635 13.147829 9.024872 9.916993 40 H 2.676306 13.174992 11.220809 8.448572 7.758201 41 H 4.595895 10.705858 8.914698 6.105187 5.945761 42 H 11.092674 5.195691 2.573311 4.785259 6.272275 43 H 11.397099 4.810921 3.530597 4.753936 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552198 0.000000 38 H 6.591438 2.279732 0.000000 39 H 8.314088 4.705928 2.453801 0.000000 40 H 6.590633 6.321166 4.956566 4.303185 0.000000 41 H 4.194727 4.776287 4.296264 4.955353 2.475342 42 H 2.491783 7.491341 8.824381 10.690125 8.997673 43 H 3.227622 6.971415 8.518986 10.597357 9.609538 41 42 43 41 H 0.000000 42 H 6.657674 0.000000 43 H 7.235422 1.775806 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): 0.3258603 0.0643690 0.0619615 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 2863.8718227239 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 = 2863.8376747673 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000023 -0.000008 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 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1758 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2703 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000000882 -0.000000523 0.000000037 2 9 -0.000000270 -0.000001808 -0.000000004 3 9 -0.000001155 0.000001022 0.000000181 4 8 0.000000746 -0.000000015 -0.000001094 5 1 0.000001184 0.000000813 0.000000671 6 7 0.000000428 0.000002290 -0.000000865 7 7 0.000000848 0.000001607 -0.000000174 8 7 0.000000484 0.000002015 -0.000000568 9 7 0.000000065 0.000000149 0.000000153 10 7 -0.000001225 -0.000001702 0.000000388 11 6 0.000000341 0.000001023 0.000000444 12 6 -0.000000697 0.000002277 0.000000775 13 6 0.000000549 0.000001561 -0.000000003 14 6 0.000000565 0.000002123 0.000000004 15 6 -0.000000225 -0.000000756 -0.000000546 16 6 0.000000114 0.000000048 0.000000214 17 6 -0.000000754 -0.000001120 -0.000000043 18 6 -0.000001684 -0.000000789 0.000000365 19 6 -0.000001087 0.000000038 -0.000000282 20 6 -0.000001031 0.000000533 0.000000354 21 6 0.000000152 0.000000310 0.000000760 22 6 0.000000737 0.000000300 -0.000000318 23 6 0.000001253 -0.000000788 -0.000000246 24 6 0.000000525 -0.000000707 0.000000006 25 6 0.000000149 -0.000000743 -0.000000062 26 6 0.000000723 -0.000001609 -0.000000213 27 6 0.000000088 -0.000001485 0.000000495 28 6 -0.000000489 -0.000001561 -0.000000218 29 6 -0.000000855 -0.000000478 0.000000282 30 6 -0.000000573 -0.000000975 -0.000000039 31 6 -0.000000355 -0.000002107 -0.000000235 32 1 0.000001082 0.000001485 -0.000000041 33 1 -0.000000749 0.000002286 0.000000190 34 1 0.000000686 -0.000000636 -0.000000114 35 1 -0.000001524 -0.000001392 0.000000220 36 1 -0.000000458 0.000000944 -0.000000211 37 1 0.000001730 -0.000001022 -0.000000235 38 1 0.000001191 -0.000001107 -0.000000029 39 1 0.000000731 -0.000001791 -0.000000231 40 1 -0.000001433 -0.000001160 0.000000047 41 1 -0.000000957 -0.000000487 0.000000196 42 1 -0.000000278 0.000001752 0.000000014 43 1 0.000000545 0.000002185 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000767 RMS 0.000000161 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 25 58 DE= -1.32D-11 DEPred=-3.68D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00086 0.00169 0.00316 0.00890 0.01083 Eigenvalues --- 0.01218 0.01413 0.01549 0.01623 0.01795 Eigenvalues --- 0.01852 0.01936 0.01968 0.02000 0.02099 Eigenvalues --- 0.02111 0.02151 0.02162 0.02169 0.02199 Eigenvalues --- 0.02204 0.02211 0.02212 0.02251 0.02420 Eigenvalues --- 0.02464 0.02510 0.02535 0.02607 0.02773 Eigenvalues --- 0.02883 0.03508 0.04462 0.05159 0.05396 Eigenvalues --- 0.05800 0.05849 0.06690 0.07008 0.07379 Eigenvalues --- 0.07732 0.08302 0.08958 0.09841 0.12338 Eigenvalues --- 0.12967 0.13544 0.15732 0.15867 0.15966 Eigenvalues --- 0.15998 0.16004 0.16010 0.16023 0.16147 Eigenvalues --- 0.16513 0.17602 0.18257 0.19657 0.21001 Eigenvalues --- 0.21970 0.22268 0.22751 0.22963 0.23793 Eigenvalues --- 0.24052 0.24347 0.24549 0.24833 0.24845 Eigenvalues --- 0.24995 0.25148 0.25845 0.26010 0.27835 Eigenvalues --- 0.28473 0.29450 0.30556 0.31085 0.32254 Eigenvalues --- 0.32374 0.33230 0.34279 0.34796 0.34981 Eigenvalues --- 0.35032 0.35183 0.35246 0.35345 0.35413 Eigenvalues --- 0.35429 0.35494 0.35538 0.35743 0.35766 Eigenvalues --- 0.35976 0.36103 0.36569 0.39481 0.40359 Eigenvalues --- 0.42010 0.42550 0.43073 0.45841 0.46287 Eigenvalues --- 0.46539 0.47293 0.47892 0.48596 0.49157 Eigenvalues --- 0.50352 0.51165 0.51598 0.52557 0.53653 Eigenvalues --- 0.54548 0.56707 0.57496 0.58237 0.60665 Eigenvalues --- 0.64824 0.67625 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.32773349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48016 0.51984 0.00000 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 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59878 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56063 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00001 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00001 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73294 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 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-0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.090948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726912 5.241235 7.313450 2 9 0 -1.081507 8.017158 3.886871 3 9 0 3.942212 9.708335 4.065596 4 8 0 3.113880 5.632787 4.849600 5 1 0 3.282236 5.418405 3.910340 6 7 0 5.206611 7.486689 0.927452 7 7 0 4.349709 6.049026 2.434264 8 7 0 4.957417 7.084184 3.062060 9 7 0 2.067091 7.504722 8.473854 10 7 0 -0.540242 9.410977 15.373995 11 6 0 4.523255 6.339405 1.157389 12 6 0 5.457258 7.928550 2.149210 13 6 0 4.960818 7.154173 4.513310 14 6 0 3.562567 6.916590 5.053942 15 6 0 2.450194 8.030540 4.955516 16 6 0 1.092326 7.559618 4.617154 17 6 0 0.152958 8.435563 4.211279 18 6 0 0.395496 9.854154 4.353773 19 6 0 1.685196 10.264591 4.333220 20 6 0 2.693347 9.394640 4.472591 21 6 0 3.119364 7.537990 6.306970 22 6 0 2.338082 6.871798 7.369178 23 6 0 1.066682 5.465537 8.879421 24 6 0 1.345880 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409254 6.470511 11.659533 27 6 0 0.024180 7.012951 12.874877 28 6 0 0.174685 8.386433 13.099331 29 6 0 0.712882 9.206865 12.101877 30 6 0 1.092347 8.653138 10.889253 31 6 0 -0.220608 8.953022 14.357331 32 1 0 4.143929 5.700314 0.373428 33 1 0 5.982948 8.833417 2.414344 34 1 0 0.856073 6.508046 4.713140 35 1 0 -0.443300 10.491832 4.628073 36 1 0 3.765208 8.310276 6.711898 37 1 0 0.508569 4.673565 9.356812 38 1 0 0.301034 5.402523 11.506858 39 1 0 -0.386347 6.377537 13.651150 40 1 0 0.830102 10.270080 12.277912 41 1 0 1.509501 9.282294 10.112270 42 1 0 5.360579 8.120271 4.807251 43 1 0 5.603783 6.364153 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228232 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854391 4.920706 4.232126 0.000000 5 H 3.745876 5.079009 4.343175 0.978015 0.000000 6 N 7.611264 6.969935 4.047513 4.816609 4.108362 7 N 5.598040 5.956654 4.027138 2.744882 1.927688 8 N 5.648623 6.165984 2.987289 2.949658 2.510105 9 N 2.566248 5.587188 5.273018 4.211309 5.162844 10 N 9.354096 11.584028 12.168020 11.763937 12.726640 11 C 6.850008 6.455873 4.488315 4.014732 3.157073 12 C 6.914226 6.766297 3.022505 4.249006 3.759404 13 C 4.685965 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723333 3.689864 2.415176 2.490163 2.933928 16 C 3.612147 2.338420 3.611516 2.802390 3.143260 17 C 4.722767 1.343208 3.999952 4.126750 4.357315 18 C 5.640158 2.402934 3.561390 5.045334 5.310911 19 C 5.841029 3.592329 2.339906 4.874566 5.120047 20 C 5.123987 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013173 4.640347 2.912950 3.868764 23 C 1.714200 6.004252 7.031566 4.523102 5.440834 24 C 2.542478 6.113666 6.599459 4.952431 5.915349 25 C 3.988983 7.097662 7.631564 6.409297 7.373599 26 C 4.704868 8.064041 8.979598 7.375091 8.331324 27 C 6.080110 9.111269 10.010969 8.709545 9.670597 28 C 6.765951 9.305042 9.876743 9.180387 10.144143 29 C 6.299484 8.492441 8.675359 8.434118 9.383778 30 C 4.982982 7.359583 7.469770 7.048866 7.997771 31 C 8.196734 10.547394 11.127416 10.608474 11.571650 32 H 7.363194 6.709489 5.453167 4.593656 3.651264 33 H 7.417469 7.262310 2.767078 4.940248 4.603710 34 H 3.020725 2.591208 4.492818 2.425364 2.778142 35 H 6.284094 2.660958 4.490318 6.026021 6.335173 36 H 3.733032 5.617592 2.998135 3.325857 4.055232 37 H 2.445799 6.605165 8.070673 5.293648 6.157278 38 H 4.432134 8.173857 9.336518 7.230782 8.160571 39 H 6.776687 9.925358 11.032383 9.501238 10.452838 40 H 7.123161 8.896037 8.800166 9.049859 9.978376 41 H 4.920449 6.860721 6.531605 6.602168 7.519054 42 H 5.270049 6.508319 2.254721 3.352167 3.524774 43 H 4.698043 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149662 0.000000 10 N 15.666264 14.235553 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596662 13 C 3.609621 2.432537 1.452941 4.917565 12.381814 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911101 3.727099 3.281300 3.577981 10.926711 16 C 5.526894 4.202076 4.193242 3.978355 11.036414 17 C 6.101089 5.144518 5.121499 4.764442 11.226673 18 C 6.363285 5.813718 5.491118 5.028830 11.068754 19 C 5.631727 5.336351 4.736904 4.990748 11.295130 20 C 4.746028 4.253403 3.528996 4.469238 11.370883 21 C 5.770481 4.327657 3.756836 2.409101 9.955488 22 C 7.078303 5.392306 5.045521 1.301668 8.877459 23 C 9.190097 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618517 8.979282 8.586957 2.459695 5.389598 26 C 11.799357 10.040440 9.745713 3.737188 4.831677 27 C 13.031615 11.342211 10.983318 4.876918 3.509229 28 C 13.201684 11.689224 11.194516 5.074806 2.595170 29 C 12.166363 10.800981 10.209806 4.230097 3.509806 30 C 10.840906 9.427547 8.869347 2.846601 4.832451 31 C 14.559069 13.095057 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336009 14.520267 34 H 5.849475 4.196364 4.458590 4.074665 11.136899 35 H 7.392359 6.893784 6.575120 5.478588 10.800579 36 H 6.017953 4.873709 4.030630 2.576238 9.735521 37 H 10.051834 8.035416 8.076337 3.350232 7.729784 38 H 11.846192 9.955988 9.788999 4.091126 5.632956 39 H 13.942880 12.180176 11.882087 5.839033 3.491938 40 H 12.479345 11.273967 10.588512 4.862942 3.493083 41 H 10.062490 8.801851 8.150170 2.480943 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171347 43 H 4.155955 2.792346 2.085203 5.149370 12.511779 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645782 4.114388 2.695700 1.577322 0.000000 16 C 5.022964 5.027871 3.891067 2.589664 1.476503 17 C 5.728841 5.713562 4.984847 3.826590 2.448515 18 C 6.293547 5.847178 5.306366 4.376055 2.812374 19 C 5.792026 4.945244 4.520711 3.905518 2.442020 20 C 4.865551 3.897015 3.187911 2.689655 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586449 22 C 6.606417 6.172037 3.887732 2.619482 2.679741 23 C 8.505371 8.404721 6.089230 4.792629 4.887778 24 C 8.791764 8.376041 6.050747 4.834722 4.713092 25 C 10.189207 9.647027 7.336385 6.189851 5.938091 26 C 11.279949 10.865288 8.500155 7.333226 7.179343 27 C 12.569601 12.058051 9.711135 8.584666 8.344897 28 C 12.872854 12.166363 9.906831 8.852484 8.463234 29 C 11.938304 11.099494 8.935595 7.939739 7.447984 30 C 10.575144 9.796215 7.606879 6.570269 6.118873 31 C 14.267926 13.502812 11.268886 10.247562 9.817244 32 H 1.080241 3.137399 4.463143 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110776 5.455499 4.160090 2.758290 2.217646 35 H 7.345404 6.894328 6.352766 5.386157 3.812806 36 H 5.942351 4.881278 2.756782 2.175372 2.211875 37 H 9.280262 9.329200 7.031034 5.733477 5.866054 38 H 11.216792 10.978754 8.584380 7.387160 7.378715 39 H 13.423849 12.994152 10.615812 9.476101 9.294753 40 H 12.359435 11.379102 9.330635 8.420096 7.826732 41 H 9.896121 8.990425 6.912947 5.949649 5.389240 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146378 4.664843 4.599385 3.857610 23 C 4.748974 5.607807 6.339712 6.639385 6.124055 24 C 4.809509 5.543584 5.970552 6.148660 5.720027 25 C 6.041087 6.588728 6.823363 7.024961 6.759428 26 C 7.158760 7.707374 8.051296 8.348530 8.088248 27 C 8.344445 8.780566 8.989968 9.289351 9.132103 28 C 8.571640 8.888214 8.870612 9.091416 9.043273 29 C 7.673231 7.947953 7.781570 7.900394 7.884384 30 C 6.366710 6.747230 6.681358 6.777154 6.654816 31 C 9.926551 10.166105 10.062942 10.287620 10.314759 32 H 5.547838 6.175641 6.866461 6.523645 5.705731 33 H 5.512996 6.113595 6.001909 4.919453 3.920820 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709101 37 H 5.579823 6.384011 7.202894 7.607923 7.135644 38 H 7.262728 7.902324 8.425709 8.775916 8.434517 39 H 9.230215 9.676646 9.956875 10.306518 10.140679 40 H 8.130349 8.300274 7.946941 7.990580 8.072244 41 H 5.773902 6.113825 5.893075 5.864572 5.763688 42 H 4.309113 5.251086 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705432 4.229644 32 H 6.295531 7.319424 9.048563 9.453968 10.879271 33 H 5.003077 6.456266 8.792583 8.603287 9.779572 34 H 2.953568 3.063201 4.299893 4.663571 5.987688 35 H 4.923053 5.324884 6.754084 6.299632 6.963317 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865128 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485965 6.219216 7.372962 43 H 3.082866 4.119965 6.095543 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713162 11.340806 33 H 11.050924 12.175539 12.169826 11.034553 9.786448 34 H 6.960850 8.219545 8.620953 7.867500 6.542293 35 H 8.144895 8.962752 8.750819 7.671092 6.703833 36 H 6.255098 7.325343 7.327821 6.258789 4.971120 37 H 2.922568 4.252545 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783810 8.717416 7.449329 43 H 8.518320 9.747066 10.032117 9.150785 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007376 5.504138 6.080844 0.000000 35 H 9.852716 7.880566 6.996256 4.191200 0.000000 36 H 8.645953 6.865241 4.864259 3.963096 5.178132 37 H 6.621982 9.745319 9.770929 5.004974 7.557728 38 H 4.582941 11.781757 11.257397 6.905422 8.589109 39 H 2.675684 14.045637 13.147816 9.024891 9.916985 40 H 2.676306 13.175013 11.220776 8.448630 7.758271 41 H 4.595894 10.705879 8.914667 6.105246 5.945825 42 H 11.092663 5.195692 2.573310 4.785259 6.272274 43 H 11.397079 4.810912 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591447 2.279726 0.000000 39 H 8.314091 4.705925 2.453800 0.000000 40 H 6.590614 6.321169 4.956566 4.303187 0.000000 41 H 4.194707 4.776292 4.296265 4.955353 2.475340 42 H 2.491785 7.491347 8.824392 10.690128 8.997649 43 H 3.227624 6.971424 8.518996 10.597356 9.609504 41 42 43 41 H 0.000000 42 H 6.657652 0.000000 43 H 7.235391 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715619925 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 = 2863.8374140380 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2479 1699. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2251 2160. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001330 -0.000000278 -0.000000116 2 9 -0.000000235 -0.000001667 0.000000038 3 9 -0.000001178 0.000001141 0.000000104 4 8 0.000001095 0.000000651 -0.000000096 5 1 0.000001215 0.000000775 -0.000000127 6 7 0.000000102 0.000002025 0.000000018 7 7 0.000000801 0.000001483 -0.000000074 8 7 0.000000301 0.000001785 -0.000000091 9 7 0.000000014 -0.000000124 -0.000000039 10 7 -0.000001007 -0.000001946 0.000000109 11 6 0.000000680 0.000001591 -0.000000036 12 6 -0.000000258 0.000002104 -0.000000008 13 6 0.000000232 0.000001678 -0.000000051 14 6 0.000000346 0.000000886 -0.000000010 15 6 -0.000000254 0.000000296 -0.000000014 16 6 -0.000000024 -0.000000456 0.000000003 17 6 -0.000000477 -0.000000998 0.000000059 18 6 -0.000001267 -0.000000875 0.000000130 19 6 -0.000001512 -0.000000119 0.000000116 20 6 -0.000001078 0.000000396 0.000000114 21 6 0.000000076 0.000000526 0.000000017 22 6 0.000000388 0.000000083 -0.000000033 23 6 0.000001212 -0.000000713 -0.000000124 24 6 0.000000507 -0.000000581 -0.000000034 25 6 0.000000179 -0.000000865 -0.000000018 26 6 0.000000650 -0.000001237 -0.000000051 27 6 0.000000336 -0.000001460 0.000000008 28 6 -0.000000440 -0.000001445 0.000000059 29 6 -0.000000909 -0.000001087 0.000000114 30 6 -0.000000586 -0.000000815 0.000000056 31 6 -0.000000708 -0.000001752 0.000000039 32 1 0.000001026 0.000001448 -0.000000109 33 1 -0.000000701 0.000002360 0.000000055 34 1 0.000000605 -0.000000612 -0.000000050 35 1 -0.000001630 -0.000001345 0.000000156 36 1 -0.000000404 0.000000899 0.000000015 37 1 0.000001652 -0.000001058 -0.000000137 38 1 0.000001260 -0.000001289 -0.000000104 39 1 0.000000716 -0.000001779 -0.000000060 40 1 -0.000001495 -0.000001028 0.000000135 41 1 -0.000000940 -0.000000533 0.000000086 42 1 -0.000000306 0.000001906 0.000000021 43 1 0.000000687 0.000002032 -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 0.000000068 RMS 0.000000020 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 25 59 DE= -1.59D-11 DEPred=-4.09D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00143 0.00180 0.00270 0.00858 0.01046 Eigenvalues --- 0.01175 0.01515 0.01536 0.01602 0.01801 Eigenvalues --- 0.01862 0.01925 0.01965 0.02041 0.02100 Eigenvalues --- 0.02112 0.02151 0.02157 0.02163 0.02198 Eigenvalues --- 0.02208 0.02212 0.02221 0.02248 0.02368 Eigenvalues --- 0.02455 0.02510 0.02565 0.02609 0.02774 Eigenvalues --- 0.02855 0.03537 0.04772 0.05156 0.05362 Eigenvalues --- 0.05690 0.05831 0.06565 0.06812 0.07425 Eigenvalues --- 0.07474 0.08267 0.09226 0.10228 0.12201 Eigenvalues --- 0.13039 0.14589 0.15583 0.15865 0.15960 Eigenvalues --- 0.15998 0.16004 0.16009 0.16048 0.16125 Eigenvalues --- 0.16594 0.17541 0.18285 0.19788 0.21047 Eigenvalues --- 0.21945 0.22220 0.22722 0.22888 0.23841 Eigenvalues --- 0.24047 0.24335 0.24592 0.24601 0.24938 Eigenvalues --- 0.24944 0.25017 0.25983 0.26378 0.27574 Eigenvalues --- 0.28050 0.29747 0.30534 0.30900 0.31977 Eigenvalues --- 0.32183 0.33209 0.34398 0.34727 0.34971 Eigenvalues --- 0.35031 0.35180 0.35260 0.35339 0.35413 Eigenvalues --- 0.35428 0.35491 0.35568 0.35721 0.35765 Eigenvalues --- 0.35980 0.36119 0.36439 0.40230 0.40319 Eigenvalues --- 0.42023 0.42546 0.43533 0.45843 0.46484 Eigenvalues --- 0.46652 0.47799 0.48086 0.48690 0.49156 Eigenvalues --- 0.50420 0.51312 0.51459 0.52590 0.53567 Eigenvalues --- 0.54498 0.56703 0.57308 0.58379 0.60445 Eigenvalues --- 0.64706 0.67710 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.52747020D-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= 1.42989284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 0.00000 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.660006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726938 5.241223 7.313459 2 9 0 -1.081506 8.017192 3.886908 3 9 0 3.942229 9.708329 4.065601 4 8 0 3.113871 5.632785 4.849593 5 1 0 3.282220 5.418407 3.910330 6 7 0 5.206602 7.486685 0.927442 7 7 0 4.349687 6.049028 2.434252 8 7 0 4.957409 7.084176 3.062050 9 7 0 2.067097 7.504719 8.473852 10 7 0 -0.540284 9.410985 15.373973 11 6 0 4.523233 6.339409 1.157377 12 6 0 5.457259 7.928538 2.149201 13 6 0 4.960819 7.154158 4.513300 14 6 0 3.562569 6.916584 5.053939 15 6 0 2.450204 8.030542 4.955525 16 6 0 1.092330 7.559632 4.617173 17 6 0 0.152966 8.435586 4.211307 18 6 0 0.395516 9.854175 4.353802 19 6 0 1.685220 10.264602 4.333240 20 6 0 2.693364 9.394642 4.472602 21 6 0 3.119379 7.537981 6.306973 22 6 0 2.338096 6.871791 7.369180 23 6 0 1.066704 5.465527 8.879428 24 6 0 1.345891 6.720251 9.346062 25 6 0 0.942436 7.281841 10.649987 26 6 0 0.409289 6.470504 11.659544 27 6 0 0.024205 7.012947 12.874883 28 6 0 0.174664 8.386437 13.099318 29 6 0 0.712828 9.206873 12.101850 30 6 0 1.092303 8.653144 10.889231 31 6 0 -0.220640 8.953028 14.357314 32 1 0 4.143896 5.700325 0.373415 33 1 0 5.982961 8.833398 2.414337 34 1 0 0.856069 6.508062 4.713160 35 1 0 -0.443273 10.491859 4.628109 36 1 0 3.765232 8.310260 6.711900 37 1 0 0.508595 4.673555 9.356822 38 1 0 0.301107 5.402510 11.506883 39 1 0 -0.386296 6.377529 13.651167 40 1 0 0.830012 10.270095 12.277871 41 1 0 1.509432 9.282304 10.112238 42 1 0 5.360589 8.120252 4.807243 43 1 0 5.603780 6.364132 4.909159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228252 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854390 4.920706 4.232124 0.000000 5 H 3.745875 5.079009 4.343173 0.978015 0.000000 6 N 7.611266 6.969948 4.047515 4.816611 4.108363 7 N 5.598037 5.956654 4.027133 2.744881 1.927687 8 N 5.648619 6.165987 2.987287 2.949657 2.510105 9 N 2.566249 5.587163 5.273016 4.211309 5.162843 10 N 9.354095 11.583965 12.168016 11.763937 12.726638 11 C 6.850009 6.455880 4.488313 4.014732 3.157073 12 C 6.914225 6.766308 3.022508 4.249007 3.759405 13 C 4.685957 6.135705 2.785991 2.416379 2.488795 14 C 3.358840 4.913322 2.985765 1.375219 1.905510 15 C 3.723341 3.689863 2.415175 2.490164 2.933928 16 C 3.612161 2.338420 3.611517 2.802390 3.143261 17 C 4.722784 1.343208 3.999952 4.126750 4.357315 18 C 5.640176 2.402934 3.561391 5.045334 5.310910 19 C 5.841043 3.592330 2.339906 4.874566 5.120046 20 C 5.123996 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871733 3.226645 2.398699 3.203593 22 C 1.742231 5.013167 4.640347 2.912951 3.868764 23 C 1.714200 6.004253 7.031568 4.523101 5.440833 24 C 2.542478 6.113646 6.599458 4.952431 5.915348 25 C 3.988982 7.097627 7.631562 6.409296 7.373598 26 C 4.704868 8.064030 8.979596 7.375091 8.331323 27 C 6.080110 9.111246 10.010966 8.709544 9.670596 28 C 6.765950 9.304988 9.876740 9.180387 10.144141 29 C 6.299483 8.492364 8.675355 8.434118 9.383776 30 C 4.982981 7.359511 7.469766 7.048867 7.997769 31 C 8.196733 10.547335 11.127412 10.608474 11.571648 32 H 7.363197 6.709495 5.453164 4.593657 3.651264 33 H 7.417469 7.262324 2.767086 4.940250 4.603712 34 H 3.020737 2.591208 4.492819 2.425365 2.778146 35 H 6.284115 2.660958 4.490318 6.026021 6.335173 36 H 3.733028 5.617591 2.998136 3.325857 4.055232 37 H 2.445800 6.605171 8.070676 5.293647 6.157278 38 H 4.432134 8.173873 9.336516 7.230780 8.160570 39 H 6.776687 9.925349 11.032381 9.501237 10.452838 40 H 7.123160 8.895939 8.800162 9.049860 9.978374 41 H 4.920447 6.860627 6.531601 6.602169 7.519051 42 H 5.270042 6.508319 2.254721 3.352167 3.524774 43 H 4.698030 6.962087 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149664 0.000000 10 N 15.666266 14.235553 13.682914 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400824 12 C 1.323162 2.200120 1.340183 7.188465 14.596670 13 C 3.609621 2.432537 1.452941 4.917569 12.381826 14 C 4.478374 2.869663 2.437475 3.778644 11.382379 15 C 4.911106 3.727097 3.281301 3.577972 10.926697 16 C 5.526904 4.202076 4.193245 3.978337 11.036380 17 C 6.101100 5.144517 5.121501 4.764421 11.226625 18 C 6.363293 5.813715 5.491119 5.028811 11.068709 19 C 5.631733 5.336347 4.736903 4.990737 11.295102 20 C 4.746033 4.253400 3.528996 4.469231 11.370868 21 C 5.770483 4.327656 3.756836 2.409102 9.955490 22 C 7.078306 5.392305 5.045521 1.301667 8.877460 23 C 9.190099 7.256635 7.183280 2.307289 7.767120 24 C 9.293313 7.566138 7.257018 1.377054 6.865378 25 C 10.618519 8.979281 8.586959 2.459695 5.389598 26 C 11.799357 10.040437 9.745711 3.737186 4.831677 27 C 13.031616 11.342209 10.983318 4.876917 3.509229 28 C 13.201686 11.689223 11.194520 5.074807 2.595170 29 C 12.166366 10.800981 10.209814 4.230100 3.509806 30 C 10.840909 9.427546 8.869355 2.846604 4.832451 31 C 14.559072 13.095056 12.565340 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147052 33 H 2.151098 3.228110 2.128630 7.336014 14.520279 34 H 5.849487 4.196367 4.458594 4.074644 11.136863 35 H 7.392367 6.893781 6.575120 5.478568 10.800524 36 H 6.017954 4.873708 4.030629 2.576244 9.735532 37 H 10.051836 8.035414 8.076335 3.350232 7.729781 38 H 11.846191 9.955984 9.788992 4.091122 5.632956 39 H 13.942880 12.180173 11.882084 5.839031 3.491938 40 H 12.479349 11.273968 10.588524 4.862946 3.493083 41 H 10.062494 8.801851 8.150181 2.480949 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171363 43 H 4.155953 2.792348 2.085203 5.149379 12.511801 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645784 4.114394 2.695700 1.577322 0.000000 16 C 5.022970 5.027880 3.891067 2.589663 1.476503 17 C 5.728846 5.713572 4.984848 3.826590 2.448514 18 C 6.293549 5.847185 5.306366 4.376055 2.812374 19 C 5.792026 4.945250 4.520711 3.905518 2.442020 20 C 4.865551 3.897020 3.187911 2.689655 1.467348 21 C 5.470440 4.785946 2.599131 1.467190 1.586450 22 C 6.606417 6.172039 3.887731 2.619482 2.679740 23 C 8.505371 8.404722 6.089227 4.792628 4.887780 24 C 8.791763 8.376044 6.050749 4.834721 4.713086 25 C 10.189206 9.647030 7.336390 6.189852 5.938081 26 C 11.279948 10.865287 8.500153 7.333224 7.179339 27 C 12.569600 12.058052 9.711136 8.584665 8.344890 28 C 12.872852 12.166369 9.906841 8.852485 8.463221 29 C 11.938301 11.099504 8.935612 7.939742 7.447966 30 C 10.575141 9.796224 7.606895 6.570273 6.118855 31 C 14.267924 13.502819 11.268897 10.247564 9.817230 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062016 4.425222 34 H 5.110785 5.455509 4.160091 2.758290 2.217646 35 H 7.345406 6.894336 6.352766 5.386157 3.812806 36 H 5.942351 4.881279 2.756781 2.175371 2.211875 37 H 9.280263 9.329200 7.031031 5.733475 5.866057 38 H 11.216791 10.978749 8.584369 7.387154 7.378717 39 H 13.423848 12.994151 10.615808 9.476098 9.294749 40 H 12.359432 11.379115 9.330659 8.420101 7.826709 41 H 9.896118 8.990437 6.912971 5.949655 5.389215 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175878 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658811 2.644540 22 C 3.098161 4.146374 4.664841 4.599386 3.857610 23 C 4.748974 5.607809 6.339717 6.639391 6.124058 24 C 4.809495 5.543568 5.970540 6.148654 5.720023 25 C 6.041066 6.588701 6.823340 7.024947 6.759420 26 C 7.158752 7.707365 8.051291 8.348527 8.088245 27 C 8.344431 8.780548 8.989954 9.289343 9.132097 28 C 8.571610 8.888174 8.870574 9.091392 9.043260 29 C 7.673188 7.947893 7.781513 7.900357 7.884365 30 C 6.366669 6.747173 6.681304 6.777120 6.654798 31 C 9.926519 10.166060 10.062900 10.287594 10.314745 32 H 5.547843 6.175645 6.866462 6.523643 5.705730 33 H 5.513006 6.113608 6.001921 4.919463 3.920829 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395126 4.393095 3.715363 2.709103 37 H 5.579826 6.384017 7.202904 7.607932 7.135649 38 H 7.262735 7.902337 8.425723 8.775925 8.434520 39 H 9.230208 9.676640 9.956872 10.306516 10.140677 40 H 8.130296 8.300197 7.946865 7.990531 8.072219 41 H 5.773847 6.113748 5.892999 5.864523 5.763662 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400060 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295531 7.319424 9.048564 9.453966 10.879267 33 H 5.003081 6.456269 8.792585 8.603291 9.779578 34 H 2.953565 3.063193 4.299889 4.663554 5.987663 35 H 4.923054 5.324883 6.754092 6.299620 6.963291 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070743 4.653155 3.404466 40 H 6.953940 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744545 4.035296 2.679158 2.147676 42 H 2.758849 4.154231 6.485962 6.219219 7.372968 43 H 3.082864 4.119965 6.095539 6.159752 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228058 13.598478 12.713155 11.340799 33 H 11.050925 12.175543 12.169836 11.034569 9.786462 34 H 6.960839 8.219527 8.620920 7.867455 6.542250 35 H 8.144890 8.962737 8.750774 7.671021 6.703769 36 H 6.255096 7.325344 7.327830 6.258806 4.971137 37 H 2.922570 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144488 1.083308 42 H 8.613423 9.736012 9.783822 8.717438 7.449349 43 H 8.518318 9.747070 10.032134 9.150814 7.832895 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458591 4.166973 0.000000 34 H 10.007340 5.504146 6.080855 0.000000 35 H 9.852664 7.880566 6.996267 4.191200 0.000000 36 H 8.645963 6.865241 4.864262 3.963093 5.178134 37 H 6.621978 9.745320 9.770930 5.004973 7.557741 38 H 4.582941 11.781758 11.257391 6.905426 8.589128 39 H 2.675683 14.045637 13.147816 9.024881 9.916982 40 H 2.676306 13.175003 11.220797 8.448576 7.758177 41 H 4.595894 10.705869 8.914687 6.105190 5.945734 42 H 11.092677 5.195692 2.573310 4.785259 6.272274 43 H 11.397099 4.810912 3.530608 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279735 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590638 6.321163 4.956566 4.303187 0.000000 41 H 4.194735 4.776285 4.296264 4.955353 2.475341 42 H 2.491783 7.491344 8.824378 10.690124 8.997680 43 H 3.227622 6.971418 8.518980 10.597353 9.609543 41 42 43 41 H 0.000000 42 H 6.657683 0.000000 43 H 7.235429 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8719897517 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 = 2863.8378417874 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000006 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 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3244 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 2.03D-15 for 2297 1923. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000000256 -0.000000136 2 9 -0.000000361 -0.000001687 -0.000000001 3 9 -0.000001013 0.000001231 0.000000039 4 8 0.000001079 0.000000683 -0.000000112 5 1 0.000001209 0.000000773 -0.000000104 6 7 -0.000000029 0.000001997 -0.000000027 7 7 0.000000846 0.000001340 -0.000000122 8 7 0.000000341 0.000001805 0.000000127 9 7 0.000000176 -0.000000157 -0.000000007 10 7 -0.000000932 -0.000001999 0.000000019 11 6 0.000000767 0.000001714 -0.000000153 12 6 -0.000000241 0.000002104 -0.000000174 13 6 0.000000186 0.000001691 0.000000025 14 6 0.000000425 0.000000983 -0.000000007 15 6 -0.000000451 -0.000000051 0.000000071 16 6 0.000000086 -0.000000444 0.000000015 17 6 -0.000000248 -0.000000990 0.000000075 18 6 -0.000001404 -0.000000797 0.000000107 19 6 -0.000001746 0.000000064 0.000000103 20 6 -0.000000928 0.000000166 0.000000247 21 6 -0.000000039 0.000000638 -0.000000131 22 6 0.000000415 0.000000101 0.000000014 23 6 0.000001153 -0.000000797 -0.000000128 24 6 0.000000508 -0.000000519 -0.000000043 25 6 0.000000154 -0.000000906 0.000000024 26 6 0.000000592 -0.000001244 -0.000000092 27 6 0.000000282 -0.000001762 -0.000000109 28 6 -0.000000360 -0.000001438 -0.000000092 29 6 -0.000000741 -0.000000964 -0.000000030 30 6 -0.000000524 -0.000000807 0.000000060 31 6 -0.000000889 -0.000001557 0.000000464 32 1 0.000001067 0.000001451 -0.000000050 33 1 -0.000000735 0.000002367 0.000000078 34 1 0.000000622 -0.000000540 -0.000000066 35 1 -0.000001581 -0.000001398 0.000000146 36 1 -0.000000433 0.000000901 0.000000046 37 1 0.000001638 -0.000001046 -0.000000155 38 1 0.000001157 -0.000001223 -0.000000118 39 1 0.000000626 -0.000001766 -0.000000046 40 1 -0.000001414 -0.000001030 0.000000194 41 1 -0.000000891 -0.000000547 0.000000126 42 1 -0.000000310 0.000001876 0.000000011 43 1 0.000000664 0.000002040 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 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 0.000000426 RMS 0.000000109 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 25 60 DE= 2.09D-11 DEPred=-5.66D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00007 0.00174 0.00482 0.00923 0.01094 Eigenvalues --- 0.01230 0.01492 0.01562 0.01678 0.01809 Eigenvalues --- 0.01867 0.01923 0.01950 0.02068 0.02099 Eigenvalues --- 0.02111 0.02151 0.02164 0.02195 0.02200 Eigenvalues --- 0.02207 0.02213 0.02245 0.02257 0.02390 Eigenvalues --- 0.02464 0.02519 0.02578 0.02605 0.02865 Eigenvalues --- 0.02960 0.03610 0.04987 0.05472 0.05680 Eigenvalues --- 0.05912 0.06093 0.06770 0.07057 0.07584 Eigenvalues --- 0.08192 0.08513 0.09271 0.10099 0.12416 Eigenvalues --- 0.13286 0.14720 0.15699 0.15874 0.15969 Eigenvalues --- 0.16000 0.16005 0.16011 0.16080 0.16127 Eigenvalues --- 0.16654 0.17535 0.18279 0.19965 0.21074 Eigenvalues --- 0.21992 0.22447 0.22794 0.22965 0.23872 Eigenvalues --- 0.24045 0.24384 0.24691 0.24800 0.24956 Eigenvalues --- 0.24999 0.25303 0.26014 0.26647 0.28109 Eigenvalues --- 0.28190 0.29799 0.30852 0.31205 0.32258 Eigenvalues --- 0.32599 0.33273 0.34440 0.34848 0.34983 Eigenvalues --- 0.35031 0.35199 0.35263 0.35341 0.35414 Eigenvalues --- 0.35432 0.35495 0.35596 0.35738 0.35786 Eigenvalues --- 0.35981 0.36133 0.36482 0.40319 0.40590 Eigenvalues --- 0.42091 0.42553 0.44472 0.45842 0.46420 Eigenvalues --- 0.46657 0.47808 0.48284 0.48876 0.49226 Eigenvalues --- 0.50783 0.51405 0.52143 0.52618 0.53668 Eigenvalues --- 0.55146 0.56737 0.57637 0.58205 0.60540 Eigenvalues --- 0.64750 0.68210 1.28450 Eigenvalue 1 is 6.93D-05 Eigenvector: D88 D87 D86 D85 D76 1 -0.40806 -0.39859 -0.37792 -0.36844 -0.17947 D75 D24 D23 D25 D21 1 -0.17620 0.17015 0.16951 0.16514 0.15792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.77661668D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08399 0.91601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.044440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241233 7.313452 2 9 0 -1.081508 8.017163 3.886876 3 9 0 3.942214 9.708334 4.065597 4 8 0 3.113878 5.632787 4.849599 5 1 0 3.282233 5.418406 3.910338 6 7 0 5.206613 7.486688 0.927451 7 7 0 4.349704 6.049028 2.434262 8 7 0 4.957415 7.084183 3.062059 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540246 9.410977 15.373993 11 6 0 4.523252 6.339406 1.157387 12 6 0 5.457261 7.928547 2.149209 13 6 0 4.960818 7.154171 4.513309 14 6 0 3.562566 6.916590 5.053941 15 6 0 2.450194 8.030540 4.955517 16 6 0 1.092326 7.559620 4.617157 17 6 0 0.152959 8.435566 4.211282 18 6 0 0.395498 9.854157 4.353775 19 6 0 1.685199 10.264593 4.333220 20 6 0 2.693349 9.394640 4.472592 21 6 0 3.119365 7.537989 6.306970 22 6 0 2.338084 6.871798 7.369178 23 6 0 1.066686 5.465536 8.879423 24 6 0 1.345881 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409259 6.470510 11.659535 27 6 0 0.024184 7.012951 12.874878 28 6 0 0.174683 8.386434 13.099330 29 6 0 0.712875 9.206866 12.101874 30 6 0 1.092341 8.653139 10.889250 31 6 0 -0.220611 8.953022 14.357330 32 1 0 4.143924 5.700316 0.373426 33 1 0 5.982954 8.833412 2.414344 34 1 0 0.856071 6.508049 4.713144 35 1 0 -0.443297 10.491836 4.628074 36 1 0 3.765210 8.310274 6.711898 37 1 0 0.508575 4.673563 9.356814 38 1 0 0.301045 5.402521 11.506862 39 1 0 -0.386339 6.377536 13.651153 40 1 0 0.830090 10.270082 12.277907 41 1 0 1.509491 9.282295 10.112266 42 1 0 5.360580 8.120268 4.807250 43 1 0 5.603782 6.364150 4.909174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228236 0.000000 3 F 5.950722 5.303752 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079008 4.343175 0.978015 0.000000 6 N 7.611266 6.969940 4.047516 4.816610 4.108363 7 N 5.598039 5.956652 4.027136 2.744882 1.927688 8 N 5.648622 6.165984 2.987288 2.949658 2.510105 9 N 2.566249 5.587184 5.273017 4.211309 5.162844 10 N 9.354096 11.584022 12.168019 11.763937 12.726640 11 C 6.850008 6.455874 4.488315 4.014733 3.157073 12 C 6.914226 6.766301 3.022508 4.249007 3.759405 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723335 3.689863 2.415175 2.490164 2.933928 16 C 3.612150 2.338420 3.611517 2.802390 3.143260 17 C 4.722771 1.343208 3.999952 4.126750 4.357314 18 C 5.640162 2.402934 3.561391 5.045334 5.310910 19 C 5.841032 3.592330 2.339906 4.874566 5.120046 20 C 5.123989 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013172 4.640347 2.912950 3.868764 23 C 1.714200 6.004254 7.031566 4.523102 5.440834 24 C 2.542478 6.113664 6.599458 4.952431 5.915349 25 C 3.988983 7.097658 7.631563 6.409297 7.373599 26 C 4.704868 8.064041 8.979597 7.375091 8.331324 27 C 6.080110 9.111267 10.010968 8.709544 9.670596 28 C 6.765951 9.305036 9.876742 9.180387 10.144143 29 C 6.299484 8.492432 8.675358 8.434118 9.383778 30 C 4.982982 7.359574 7.469769 7.048866 7.997770 31 C 8.196734 10.547388 11.127415 10.608474 11.571649 32 H 7.363195 6.709489 5.453166 4.593657 3.651265 33 H 7.417470 7.262316 2.767083 4.940250 4.603712 34 H 3.020727 2.591208 4.492819 2.425365 2.778143 35 H 6.284100 2.660958 4.490318 6.026021 6.335173 36 H 3.733031 5.617592 2.998134 3.325857 4.055232 37 H 2.445799 6.605168 8.070674 5.293647 6.157278 38 H 4.432134 8.173860 9.336517 7.230781 8.160570 39 H 6.776687 9.925358 11.032382 9.501238 10.452838 40 H 7.123162 8.896025 8.800166 9.049859 9.978376 41 H 4.920449 6.860709 6.531604 6.602169 7.519054 42 H 5.270047 6.508319 2.254721 3.352167 3.524775 43 H 4.698040 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149662 0.000000 10 N 15.666265 14.235553 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917565 12.381815 14 C 4.478373 2.869663 2.437475 3.778643 11.382377 15 C 4.911103 3.727097 3.281300 3.577980 10.926710 16 C 5.526899 4.202075 4.193243 3.978352 11.036410 17 C 6.101094 5.144516 5.121499 4.764439 11.226668 18 C 6.363288 5.813715 5.491118 5.028828 11.068751 19 C 5.631730 5.336349 4.736903 4.990748 11.295129 20 C 4.746030 4.253401 3.528996 4.469237 11.370882 21 C 5.770482 4.327656 3.756836 2.409101 9.955488 22 C 7.078305 5.392306 5.045521 1.301667 8.877460 23 C 9.190099 7.256636 7.183281 2.307288 7.767122 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618519 8.979282 8.586957 2.459695 5.389598 26 C 11.799358 10.040439 9.745713 3.737188 4.831677 27 C 13.031616 11.342210 10.983318 4.876918 3.509229 28 C 13.201686 11.689223 11.194516 5.074807 2.595170 29 C 12.166365 10.800981 10.209807 4.230098 3.509806 30 C 10.840908 9.427546 8.869348 2.846601 4.832451 31 C 14.559071 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336011 14.520270 34 H 5.849480 4.196364 4.458591 4.074660 11.136894 35 H 7.392362 6.893781 6.575119 5.478586 10.800575 36 H 6.017953 4.873708 4.030630 2.576239 9.735523 37 H 10.051836 8.035416 8.076337 3.350232 7.729784 38 H 11.846193 9.955987 9.788997 4.091126 5.632956 39 H 13.942881 12.180175 11.882086 5.839033 3.491938 40 H 12.479347 11.273967 10.588514 4.862943 3.493083 41 H 10.062492 8.801851 8.150172 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171349 43 H 4.155954 2.792347 2.085203 5.149371 12.511782 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645783 4.114391 2.695700 1.577322 0.000000 16 C 5.022966 5.027875 3.891067 2.589663 1.476503 17 C 5.728842 5.713566 4.984847 3.826590 2.448515 18 C 6.293546 5.847181 5.306366 4.376055 2.812374 19 C 5.792025 4.945247 4.520711 3.905518 2.442020 20 C 4.865551 3.897018 3.187911 2.689655 1.467348 21 C 5.470439 4.785945 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887731 2.619482 2.679741 23 C 8.505371 8.404722 6.089228 4.792629 4.887779 24 C 8.791764 8.376042 6.050747 4.834722 4.713091 25 C 10.189207 9.647028 7.336386 6.189851 5.938090 26 C 11.279949 10.865288 8.500154 7.333226 7.179343 27 C 12.569601 12.058052 9.711134 8.584666 8.344896 28 C 12.872855 12.166365 9.906832 8.852484 8.463233 29 C 11.938304 11.099497 8.935597 7.939739 7.447982 30 C 10.575144 9.796217 7.606881 6.570270 6.118871 31 C 14.267926 13.502814 11.268887 10.247562 9.817243 32 H 1.080241 3.137399 4.463143 4.870783 5.412414 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110779 5.455504 4.160090 2.758290 2.217646 35 H 7.345404 6.894331 6.352766 5.386157 3.812806 36 H 5.942351 4.881278 2.756781 2.175371 2.211875 37 H 9.280263 9.329200 7.031033 5.733476 5.866055 38 H 11.216792 10.978754 8.584378 7.387159 7.378716 39 H 13.423849 12.994153 10.615811 9.476100 9.294753 40 H 12.359435 11.379105 9.330638 8.420096 7.826729 41 H 9.896121 8.990428 6.912951 5.949650 5.389237 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074194 3.658810 2.644539 22 C 3.098166 4.146378 4.664843 4.599386 3.857611 23 C 4.748974 5.607809 6.339715 6.639387 6.124056 24 C 4.809507 5.543583 5.970552 6.148661 5.720027 25 C 6.041084 6.588726 6.823362 7.024961 6.759428 26 C 7.158759 7.707374 8.051298 8.348531 8.088248 27 C 8.344443 8.780565 8.989969 9.289352 9.132103 28 C 8.571636 8.888210 8.870609 9.091415 9.043272 29 C 7.673225 7.947946 7.781565 7.900391 7.884382 30 C 6.366705 6.747224 6.681352 6.777152 6.654814 31 C 9.926547 10.166100 10.062940 10.287619 10.314758 32 H 5.547839 6.175641 6.866460 6.523643 5.705730 33 H 5.513001 6.113601 6.001915 4.919458 3.920825 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393095 3.715362 2.709101 37 H 5.579824 6.384014 7.202898 7.607927 7.135645 38 H 7.262729 7.902327 8.425713 8.775919 8.434518 39 H 9.230214 9.676646 9.956877 10.306520 10.140679 40 H 8.130343 8.300265 7.946933 7.990576 8.072242 41 H 5.773895 6.113816 5.893066 5.864568 5.763685 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048564 9.453968 10.879270 33 H 5.003079 6.456268 8.792584 8.603289 9.779574 34 H 2.953567 3.063199 4.299892 4.663568 5.987683 35 H 4.923054 5.324885 6.754088 6.299633 6.963316 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219216 7.372962 43 H 3.082865 4.119965 6.095541 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713162 11.340806 33 H 11.050925 12.175541 12.169829 11.034557 9.786452 34 H 6.960847 8.219542 8.620948 7.867493 6.542287 35 H 8.144897 8.962754 8.750817 7.671086 6.703828 36 H 6.255098 7.325343 7.327822 6.258791 4.971122 37 H 2.922568 4.252545 5.282359 5.303576 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736010 9.783811 8.717419 7.449331 43 H 8.518319 9.747066 10.032119 9.150789 7.832871 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007370 5.504140 6.080849 0.000000 35 H 9.852713 7.880564 6.996262 4.191200 0.000000 36 H 8.645955 6.865241 4.864261 3.963095 5.178133 37 H 6.621981 9.745319 9.770930 5.004974 7.557734 38 H 4.582941 11.781757 11.257397 6.905421 8.589114 39 H 2.675683 14.045638 13.147817 9.024889 9.916988 40 H 2.676306 13.175012 11.220781 8.448622 7.758262 41 H 4.595894 10.705878 8.914672 6.105237 5.945816 42 H 11.092664 5.195692 2.573310 4.785259 6.272274 43 H 11.397081 4.810912 3.530609 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279726 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590618 6.321169 4.956566 4.303187 0.000000 41 H 4.194711 4.776291 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824389 10.690127 8.997653 43 H 3.227624 6.971422 8.518993 10.597354 9.609509 41 42 43 41 H 0.000000 42 H 6.657656 0.000000 43 H 7.235396 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715420262 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 = 2863.8373940732 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1989 744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001328 -0.000000265 -0.000000104 2 9 -0.000000211 -0.000001650 0.000000047 3 9 -0.000001285 0.000001093 0.000000129 4 8 0.000001054 0.000000613 -0.000000126 5 1 0.000001210 0.000000807 -0.000000084 6 7 0.000000020 0.000002036 -0.000000058 7 7 0.000000872 0.000001476 -0.000000065 8 7 0.000000243 0.000001740 -0.000000055 9 7 0.000000044 -0.000000123 0.000000052 10 7 -0.000000998 -0.000001956 0.000000088 11 6 0.000000673 0.000001622 -0.000000063 12 6 -0.000000189 0.000002074 0.000000048 13 6 0.000000251 0.000001700 -0.000000053 14 6 0.000000438 0.000000837 -0.000000086 15 6 -0.000000185 0.000000369 0.000000046 16 6 -0.000000003 -0.000000510 -0.000000009 17 6 -0.000000599 -0.000000997 0.000000023 18 6 -0.000001265 -0.000000839 0.000000108 19 6 -0.000001380 -0.000000257 0.000000174 20 6 -0.000001016 0.000000541 0.000000020 21 6 -0.000000005 0.000000585 0.000000004 22 6 0.000000409 0.000000048 -0.000000072 23 6 0.000001199 -0.000000693 -0.000000077 24 6 0.000000463 -0.000000618 -0.000000034 25 6 0.000000204 -0.000000876 -0.000000030 26 6 0.000000650 -0.000001227 -0.000000063 27 6 0.000000355 -0.000001596 -0.000000027 28 6 -0.000000418 -0.000001453 0.000000007 29 6 -0.000000876 -0.000001036 0.000000012 30 6 -0.000000584 -0.000000818 0.000000057 31 6 -0.000000766 -0.000001681 0.000000175 32 1 0.000001037 0.000001450 -0.000000105 33 1 -0.000000711 0.000002379 0.000000047 34 1 0.000000593 -0.000000665 -0.000000046 35 1 -0.000001667 -0.000001331 0.000000179 36 1 -0.000000399 0.000000913 0.000000032 37 1 0.000001654 -0.000001048 -0.000000158 38 1 0.000001255 -0.000001276 -0.000000090 39 1 0.000000716 -0.000001782 -0.000000044 40 1 -0.000001506 -0.000001011 0.000000141 41 1 -0.000000965 -0.000000528 0.000000101 42 1 -0.000000305 0.000001905 0.000000019 43 1 0.000000666 0.000002045 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000150 RMS 0.000000030 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 25 61 DE= 2.05D-11 DEPred=-6.04D-11 R=-3.39D-01 Trust test=-3.39D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00063 0.00167 0.00287 0.00708 0.01024 Eigenvalues --- 0.01127 0.01428 0.01525 0.01572 0.01805 Eigenvalues --- 0.01869 0.01924 0.01944 0.02030 0.02087 Eigenvalues --- 0.02102 0.02115 0.02152 0.02163 0.02198 Eigenvalues --- 0.02207 0.02213 0.02231 0.02249 0.02398 Eigenvalues --- 0.02457 0.02512 0.02565 0.02604 0.02741 Eigenvalues --- 0.02884 0.03543 0.04706 0.05173 0.05485 Eigenvalues --- 0.05721 0.05912 0.06448 0.06989 0.07422 Eigenvalues --- 0.07484 0.08256 0.09200 0.09827 0.12288 Eigenvalues --- 0.13080 0.14387 0.15470 0.15869 0.15967 Eigenvalues --- 0.16000 0.16005 0.16010 0.16055 0.16127 Eigenvalues --- 0.16542 0.17540 0.18269 0.19815 0.21047 Eigenvalues --- 0.21548 0.22091 0.22824 0.22956 0.23703 Eigenvalues --- 0.24075 0.24304 0.24658 0.24792 0.24952 Eigenvalues --- 0.24990 0.25133 0.25998 0.26508 0.27829 Eigenvalues --- 0.28144 0.29758 0.30358 0.30828 0.32007 Eigenvalues --- 0.32387 0.33177 0.34411 0.34787 0.34959 Eigenvalues --- 0.35012 0.35168 0.35261 0.35348 0.35407 Eigenvalues --- 0.35430 0.35492 0.35564 0.35736 0.35780 Eigenvalues --- 0.35980 0.36136 0.36686 0.40194 0.41049 Eigenvalues --- 0.42071 0.42369 0.42623 0.45845 0.46486 Eigenvalues --- 0.46648 0.47804 0.48361 0.48587 0.49103 Eigenvalues --- 0.50530 0.51439 0.51533 0.52669 0.53320 Eigenvalues --- 0.54558 0.56634 0.56839 0.58407 0.60375 Eigenvalues --- 0.64834 0.67885 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.70503007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81425 0.18575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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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 -3.13890 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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.522868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726919 5.241232 7.313452 2 9 0 -1.081508 8.017169 3.886883 3 9 0 3.942216 9.708333 4.065596 4 8 0 3.113877 5.632787 4.849598 5 1 0 3.282232 5.418406 3.910337 6 7 0 5.206609 7.486687 0.927449 7 7 0 4.349704 6.049026 2.434261 8 7 0 4.957415 7.084182 3.062057 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540253 9.410979 15.373990 11 6 0 4.523251 6.339404 1.157386 12 6 0 5.457258 7.928546 2.149207 13 6 0 4.960818 7.154169 4.513307 14 6 0 3.562567 6.916589 5.053941 15 6 0 2.450196 8.030541 4.955518 16 6 0 1.092327 7.559622 4.617159 17 6 0 0.152959 8.435570 4.211288 18 6 0 0.395501 9.854161 4.353782 19 6 0 1.685203 10.264594 4.333226 20 6 0 2.693351 9.394641 4.472593 21 6 0 3.119368 7.537988 6.306970 22 6 0 2.338086 6.871796 7.369178 23 6 0 1.066688 5.465535 8.879423 24 6 0 1.345883 6.720255 9.346061 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409264 6.470509 11.659536 27 6 0 0.024187 7.012950 12.874879 28 6 0 0.174680 8.386434 13.099328 29 6 0 0.712867 9.206867 12.101870 30 6 0 1.092335 8.653139 10.889246 31 6 0 -0.220617 8.953023 14.357327 32 1 0 4.143922 5.700314 0.373425 33 1 0 5.982951 8.833412 2.414341 34 1 0 0.856071 6.508051 4.713145 35 1 0 -0.443292 10.491840 4.628086 36 1 0 3.765214 8.310272 6.711898 37 1 0 0.508576 4.673563 9.356814 38 1 0 0.301055 5.402519 11.506865 39 1 0 -0.386333 6.377535 13.651154 40 1 0 0.830077 10.270084 12.277901 41 1 0 1.509482 9.282297 10.112261 42 1 0 5.360581 8.120266 4.807248 43 1 0 5.603782 6.364148 4.909172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228237 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745876 5.079010 4.343174 0.978015 0.000000 6 N 7.611265 6.969941 4.047514 4.816609 4.108362 7 N 5.598039 5.956657 4.027137 2.744882 1.927687 8 N 5.648622 6.165986 2.987288 2.949657 2.510104 9 N 2.566249 5.587180 5.273019 4.211309 5.162844 10 N 9.354096 11.584010 12.168020 11.763937 12.726640 11 C 6.850008 6.455878 4.488315 4.014732 3.157072 12 C 6.914225 6.766301 3.022506 4.249006 3.759404 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723335 3.689864 2.415176 2.490164 2.933929 16 C 3.612151 2.338420 3.611516 2.802390 3.143261 17 C 4.722771 1.343208 3.999952 4.126750 4.357316 18 C 5.640162 2.402934 3.561391 5.045334 5.310912 19 C 5.841032 3.592329 2.339906 4.874566 5.120047 20 C 5.123990 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871734 3.226645 2.398699 3.203593 22 C 1.742231 5.013171 4.640348 2.912951 3.868765 23 C 1.714200 6.004252 7.031567 4.523102 5.440834 24 C 2.542478 6.113660 6.599460 4.952431 5.915349 25 C 3.988982 7.097651 7.631565 6.409297 7.373599 26 C 4.704868 8.064037 8.979598 7.375091 8.331324 27 C 6.080110 9.111261 10.010969 8.709544 9.670596 28 C 6.765951 9.305026 9.876744 9.180387 10.144143 29 C 6.299484 8.492418 8.675359 8.434118 9.383778 30 C 4.982982 7.359561 7.469770 7.048866 7.997770 31 C 8.196734 10.547377 11.127416 10.608474 11.571649 32 H 7.363195 6.709495 5.453167 4.593656 3.651264 33 H 7.417469 7.262314 2.767079 4.940249 4.603710 34 H 3.020729 2.591208 4.492818 2.425365 2.778144 35 H 6.284099 2.660959 4.490318 6.026021 6.335174 36 H 3.733031 5.617591 2.998136 3.325857 4.055232 37 H 2.445799 6.605166 8.070675 5.293647 6.157278 38 H 4.432134 8.173860 9.336518 7.230781 8.160570 39 H 6.776687 9.925355 11.032384 9.501238 10.452838 40 H 7.123161 8.896009 8.800167 9.049859 9.978376 41 H 4.920448 6.860694 6.531605 6.602169 7.519053 42 H 5.270047 6.508319 2.254721 3.352167 3.524774 43 H 4.698039 6.962087 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149663 0.000000 10 N 15.666265 14.235554 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188463 14.596665 13 C 3.609621 2.432537 1.452941 4.917566 12.381817 14 C 4.478372 2.869664 2.437475 3.778643 11.382378 15 C 4.911103 3.727099 3.281301 3.577979 10.926708 16 C 5.526898 4.202078 4.193244 3.978350 11.036405 17 C 6.101095 5.144520 5.121501 4.764436 11.226659 18 C 6.363290 5.813720 5.491120 5.028824 11.068741 19 C 5.631731 5.336352 4.736905 4.990745 11.295122 20 C 4.746030 4.253404 3.528996 4.469236 11.370880 21 C 5.770482 4.327657 3.756836 2.409101 9.955489 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190098 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586958 2.459695 5.389598 26 C 11.799357 10.040439 9.745712 3.737187 4.831678 27 C 13.031615 11.342211 10.983318 4.876918 3.509229 28 C 13.201685 11.689224 11.194517 5.074807 2.595170 29 C 12.166364 10.800982 10.209808 4.230098 3.509806 30 C 10.840907 9.427547 8.869350 2.846602 4.832451 31 C 14.559071 13.095058 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336010 14.520271 34 H 5.849479 4.196366 4.458591 4.074659 11.136890 35 H 7.392364 6.893786 6.575121 5.478580 10.800561 36 H 6.017953 4.873709 4.030630 2.576240 9.735524 37 H 10.051835 8.035416 8.076337 3.350232 7.729783 38 H 11.846192 9.955987 9.788997 4.091125 5.632956 39 H 13.942880 12.180175 11.882086 5.839032 3.491939 40 H 12.479347 11.273968 10.588516 4.862943 3.493083 41 H 10.062492 8.801852 8.150173 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171352 43 H 4.155954 2.792346 2.085203 5.149372 12.511785 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645784 4.114390 2.695700 1.577322 0.000000 16 C 5.022968 5.027874 3.891067 2.589664 1.476503 17 C 5.728846 5.713566 4.984848 3.826590 2.448515 18 C 6.293551 5.847181 5.306366 4.376055 2.812374 19 C 5.792028 4.945246 4.520711 3.905518 2.442019 20 C 4.865552 3.897016 3.187911 2.689654 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887731 2.619482 2.679741 23 C 8.505371 8.404721 6.089229 4.792629 4.887779 24 C 8.791764 8.376042 6.050748 4.834722 4.713091 25 C 10.189207 9.647028 7.336386 6.189852 5.938088 26 C 11.279948 10.865287 8.500154 7.333226 7.179343 27 C 12.569601 12.058051 9.711135 8.584666 8.344895 28 C 12.872854 12.166365 9.906833 8.852485 8.463231 29 C 11.938304 11.099497 8.935599 7.939740 7.447979 30 C 10.575144 9.796217 7.606883 6.570270 6.118868 31 C 14.267926 13.502815 11.268889 10.247563 9.817241 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110780 5.455502 4.160090 2.758290 2.217646 35 H 7.345409 6.894332 6.352766 5.386157 3.812805 36 H 5.942352 4.881278 2.756781 2.175371 2.211875 37 H 9.280262 9.329200 7.031033 5.733476 5.866055 38 H 11.216791 10.978752 8.584377 7.387158 7.378716 39 H 13.423849 12.994152 10.615810 9.476100 9.294752 40 H 12.359435 11.379106 9.330641 8.420097 7.826726 41 H 9.896121 8.990429 6.912954 5.949651 5.389234 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098165 4.146376 4.664841 4.599385 3.857611 23 C 4.748974 5.607807 6.339713 6.639386 6.124056 24 C 4.809505 5.543579 5.970548 6.148658 5.720026 25 C 6.041081 6.588720 6.823355 7.024956 6.759426 26 C 7.158758 7.707370 8.051294 8.348528 8.088247 27 C 8.344441 8.780560 8.989963 9.289349 9.132102 28 C 8.571632 8.888202 8.870600 9.091409 9.043270 29 C 7.673219 7.947935 7.781553 7.900383 7.884379 30 C 6.366699 6.747214 6.681341 6.777145 6.654811 31 C 9.926543 10.166092 10.062930 10.287613 10.314756 32 H 5.547841 6.175646 6.866465 6.523647 5.705733 33 H 5.512998 6.113599 6.001913 4.919455 3.920822 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709101 37 H 5.579824 6.384012 7.202896 7.607925 7.135645 38 H 7.262730 7.902327 8.425712 8.775918 8.434518 39 H 9.230213 9.676643 9.956873 10.306517 10.140679 40 H 8.130335 8.300252 7.946918 7.990566 8.072238 41 H 5.773887 6.113803 5.893052 5.864558 5.763681 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765425 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295532 7.319425 9.048563 9.453967 10.879270 33 H 5.003078 6.456267 8.792583 8.603288 9.779574 34 H 2.953567 3.063199 4.299892 4.663567 5.987681 35 H 4.923052 5.324882 6.754085 6.299627 6.963307 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372963 43 H 3.082865 4.119965 6.095541 6.159748 7.451664 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713161 11.340805 33 H 11.050924 12.175540 12.169829 11.034557 9.786452 34 H 6.960847 8.219540 8.620944 7.867488 6.542282 35 H 8.144891 8.962746 8.750804 7.671070 6.703813 36 H 6.255098 7.325343 7.327824 6.258794 4.971125 37 H 2.922569 4.252545 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736011 9.783813 8.717422 7.449334 43 H 8.518318 9.747066 10.032121 9.150792 7.832875 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007367 5.504141 6.080847 0.000000 35 H 9.852699 7.880571 6.996260 4.191200 0.000000 36 H 8.645956 6.865241 4.864260 3.963095 5.178131 37 H 6.621981 9.745319 9.770929 5.004974 7.557730 38 H 4.582941 11.781757 11.257395 6.905423 8.589112 39 H 2.675684 14.045638 13.147816 9.024888 9.916982 40 H 2.676307 13.175011 11.220782 8.448615 7.758242 41 H 4.595894 10.705877 8.914673 6.105231 5.945797 42 H 11.092667 5.195692 2.573310 4.785259 6.272273 43 H 11.397084 4.810911 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591444 2.279728 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590621 6.321168 4.956566 4.303187 0.000000 41 H 4.194714 4.776290 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824388 10.690127 8.997658 43 H 3.227623 6.971422 8.518991 10.597354 9.609514 41 42 43 41 H 0.000000 42 H 6.657661 0.000000 43 H 7.235401 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716381634 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 = 2863.8374902076 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2521 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2929 1785. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001301 -0.000000295 -0.000000119 2 9 -0.000000137 -0.000001644 0.000000042 3 9 -0.000001270 0.000001115 0.000000170 4 8 0.000001096 0.000000619 -0.000000104 5 1 0.000001202 0.000000786 -0.000000109 6 7 0.000000100 0.000002014 -0.000000050 7 7 0.000000822 0.000001555 -0.000000072 8 7 0.000000238 0.000001715 -0.000000064 9 7 0.000000017 -0.000000107 0.000000072 10 7 -0.000000946 -0.000001982 0.000000086 11 6 0.000000661 0.000001579 -0.000000037 12 6 -0.000000196 0.000002083 0.000000072 13 6 0.000000254 0.000001721 -0.000000097 14 6 0.000000401 0.000000803 -0.000000043 15 6 -0.000000162 0.000000429 0.000000033 16 6 -0.000000013 -0.000000526 0.000000034 17 6 -0.000000701 -0.000000979 -0.000000009 18 6 -0.000001184 -0.000000856 0.000000099 19 6 -0.000001413 -0.000000273 0.000000135 20 6 -0.000001072 0.000000550 0.000000041 21 6 0.000000043 0.000000584 0.000000004 22 6 0.000000376 0.000000032 -0.000000070 23 6 0.000001208 -0.000000649 -0.000000104 24 6 0.000000478 -0.000000632 -0.000000015 25 6 0.000000184 -0.000000870 -0.000000041 26 6 0.000000620 -0.000001184 -0.000000108 27 6 0.000000290 -0.000001598 -0.000000059 28 6 -0.000000401 -0.000001467 -0.000000001 29 6 -0.000000793 -0.000001044 0.000000033 30 6 -0.000000557 -0.000000869 0.000000059 31 6 -0.000000812 -0.000001643 0.000000221 32 1 0.000001032 0.000001444 -0.000000120 33 1 -0.000000698 0.000002379 0.000000047 34 1 0.000000590 -0.000000676 -0.000000039 35 1 -0.000001677 -0.000001330 0.000000139 36 1 -0.000000403 0.000000919 0.000000042 37 1 0.000001657 -0.000001045 -0.000000156 38 1 0.000001196 -0.000001271 -0.000000115 39 1 0.000000665 -0.000001764 -0.000000050 40 1 -0.000001445 -0.000001022 0.000000181 41 1 -0.000000910 -0.000000537 0.000000119 42 1 -0.000000310 0.000001901 0.000000026 43 1 0.000000668 0.000002035 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000293 RMS 0.000000061 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 25 62 DE= -3.41D-11 DEPred=-2.52D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00016 0.00127 0.00317 0.00909 0.01074 Eigenvalues --- 0.01164 0.01441 0.01557 0.01645 0.01804 Eigenvalues --- 0.01858 0.01924 0.01940 0.02046 0.02099 Eigenvalues --- 0.02110 0.02151 0.02163 0.02195 0.02201 Eigenvalues --- 0.02207 0.02212 0.02217 0.02254 0.02394 Eigenvalues --- 0.02460 0.02504 0.02570 0.02595 0.02793 Eigenvalues --- 0.02891 0.03535 0.04854 0.05380 0.05607 Eigenvalues --- 0.05855 0.05981 0.06688 0.07025 0.07546 Eigenvalues --- 0.08181 0.08320 0.09131 0.09940 0.12115 Eigenvalues --- 0.13034 0.13738 0.15700 0.15870 0.15966 Eigenvalues --- 0.16000 0.16006 0.16011 0.16071 0.16133 Eigenvalues --- 0.16570 0.17529 0.18380 0.19848 0.21024 Eigenvalues --- 0.21949 0.22290 0.22618 0.22952 0.23742 Eigenvalues --- 0.24072 0.24368 0.24707 0.24821 0.24977 Eigenvalues --- 0.24998 0.25188 0.25931 0.26061 0.27811 Eigenvalues --- 0.28353 0.29759 0.30743 0.30959 0.32226 Eigenvalues --- 0.32447 0.33231 0.34403 0.34835 0.34979 Eigenvalues --- 0.35050 0.35150 0.35248 0.35338 0.35415 Eigenvalues --- 0.35428 0.35496 0.35572 0.35739 0.35805 Eigenvalues --- 0.35980 0.36139 0.36645 0.40319 0.40979 Eigenvalues --- 0.42112 0.42548 0.43467 0.45847 0.46518 Eigenvalues --- 0.46589 0.47383 0.47867 0.48818 0.49234 Eigenvalues --- 0.50732 0.51420 0.51671 0.52745 0.53675 Eigenvalues --- 0.54680 0.56683 0.57349 0.58468 0.60273 Eigenvalues --- 0.64811 0.67934 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.13912883D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24634 0.75366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00162 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 -3.13890 -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=-5.284729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726919 5.241233 7.313453 2 9 0 -1.081508 8.017165 3.886878 3 9 0 3.942215 9.708333 4.065596 4 8 0 3.113877 5.632787 4.849599 5 1 0 3.282231 5.418406 3.910337 6 7 0 5.206614 7.486688 0.927450 7 7 0 4.349700 6.049030 2.434261 8 7 0 4.957415 7.084183 3.062058 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540249 9.410977 15.373992 11 6 0 4.523250 6.339408 1.157386 12 6 0 5.457263 7.928545 2.149209 13 6 0 4.960818 7.154170 4.513308 14 6 0 3.562566 6.916589 5.053941 15 6 0 2.450195 8.030541 4.955518 16 6 0 1.092326 7.559621 4.617159 17 6 0 0.152959 8.435568 4.211284 18 6 0 0.395500 9.854158 4.353775 19 6 0 1.685201 10.264593 4.333220 20 6 0 2.693350 9.394640 4.472591 21 6 0 3.119366 7.537989 6.306970 22 6 0 2.338084 6.871797 7.369178 23 6 0 1.066688 5.465535 8.879424 24 6 0 1.345882 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409262 6.470509 11.659536 27 6 0 0.024186 7.012950 12.874879 28 6 0 0.174681 8.386434 13.099329 29 6 0 0.712870 9.206866 12.101872 30 6 0 1.092337 8.653139 10.889248 31 6 0 -0.220614 8.953022 14.357329 32 1 0 4.143919 5.700320 0.373424 33 1 0 5.982960 8.833408 2.414344 34 1 0 0.856071 6.508050 4.713146 35 1 0 -0.443295 10.491838 4.628076 36 1 0 3.765212 8.310273 6.711898 37 1 0 0.508578 4.673562 9.356815 38 1 0 0.301050 5.402520 11.506864 39 1 0 -0.386335 6.377535 13.651154 40 1 0 0.830082 10.270083 12.277904 41 1 0 1.509485 9.282296 10.112264 42 1 0 5.360581 8.120266 4.807250 43 1 0 5.603781 6.364148 4.909173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228238 0.000000 3 F 5.950722 5.303752 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745875 5.079007 4.343173 0.978015 0.000000 6 N 7.611266 6.969942 4.047514 4.816611 4.108364 7 N 5.598038 5.956649 4.027132 2.744881 1.927687 8 N 5.648622 6.165985 2.987287 2.949658 2.510106 9 N 2.566249 5.587183 5.273018 4.211309 5.162844 10 N 9.354096 11.584018 12.168021 11.763937 12.726640 11 C 6.850008 6.455873 4.488311 4.014733 3.157074 12 C 6.914227 6.766304 3.022508 4.249008 3.759406 13 C 4.685962 6.135705 2.785991 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723335 3.689864 2.415175 2.490164 2.933927 16 C 3.612151 2.338420 3.611517 2.802389 3.143259 17 C 4.722773 1.343208 3.999952 4.126750 4.357313 18 C 5.640165 2.402934 3.561391 5.045334 5.310909 19 C 5.841034 3.592329 2.339906 4.874565 5.120044 20 C 5.123991 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013172 4.640347 2.912951 3.868764 23 C 1.714200 6.004255 7.031567 4.523101 5.440834 24 C 2.542478 6.113663 6.599459 4.952431 5.915349 25 C 3.988983 7.097656 7.631565 6.409296 7.373598 26 C 4.704868 8.064041 8.979598 7.375091 8.331323 27 C 6.080110 9.111266 10.010969 8.709544 9.670596 28 C 6.765951 9.305033 9.876744 9.180387 10.144142 29 C 6.299484 8.492427 8.675360 8.434118 9.383777 30 C 4.982982 7.359569 7.469770 7.048866 7.997770 31 C 8.196735 10.547384 11.127417 10.608474 11.571649 32 H 7.363196 6.709487 5.453163 4.593657 3.651265 33 H 7.417471 7.262321 2.767086 4.940251 4.603713 34 H 3.020728 2.591208 4.492819 2.425365 2.778143 35 H 6.284102 2.660958 4.490318 6.026020 6.335171 36 H 3.733031 5.617593 2.998135 3.325857 4.055232 37 H 2.445799 6.605170 8.070674 5.293647 6.157278 38 H 4.432134 8.173862 9.336518 7.230781 8.160570 39 H 6.776687 9.925359 11.032384 9.501237 10.452838 40 H 7.123161 8.896018 8.800167 9.049859 9.978375 41 H 4.920449 6.860702 6.531606 6.602169 7.519053 42 H 5.270046 6.508319 2.254721 3.352167 3.524775 43 H 4.698038 6.962086 3.828315 2.595777 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149662 0.000000 10 N 15.666266 14.235552 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596666 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478374 2.869662 2.437475 3.778643 11.382378 15 C 4.911105 3.727096 3.281300 3.577979 10.926709 16 C 5.526901 4.202073 4.193243 3.978350 11.036408 17 C 6.101095 5.144513 5.121499 4.764438 11.226666 18 C 6.363289 5.813712 5.491117 5.028828 11.068750 19 C 5.631729 5.336344 4.736902 4.990748 11.295129 20 C 4.746030 4.253398 3.528995 4.469238 11.370883 21 C 5.770483 4.327655 3.756836 2.409101 9.955489 22 C 7.078305 5.392305 5.045521 1.301668 8.877460 23 C 9.190099 7.256636 7.183280 2.307288 7.767122 24 C 9.293314 7.566139 7.257018 1.377054 6.865379 25 C 10.618520 8.979281 8.586957 2.459695 5.389598 26 C 11.799359 10.040438 9.745712 3.737187 4.831678 27 C 13.031617 11.342210 10.983318 4.876918 3.509229 28 C 13.201687 11.689223 11.194517 5.074806 2.595170 29 C 12.166365 10.800980 10.209808 4.230098 3.509806 30 C 10.840909 9.427545 8.869349 2.846601 4.832451 31 C 14.559072 13.095056 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147057 33 H 2.151098 3.228110 2.128630 7.336013 14.520273 34 H 5.849483 4.196363 4.458592 4.074658 11.136891 35 H 7.392363 6.893778 6.575119 5.478585 10.800574 36 H 6.017954 4.873708 4.030629 2.576240 9.735524 37 H 10.051836 8.035415 8.076336 3.350232 7.729784 38 H 11.846193 9.955986 9.788997 4.091126 5.632956 39 H 13.942881 12.180174 11.882086 5.839032 3.491939 40 H 12.479348 11.273966 10.588515 4.862943 3.493083 41 H 10.062493 8.801850 8.150173 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171350 43 H 4.155953 2.792348 2.085203 5.149372 12.511783 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612672 1.517839 0.000000 15 C 4.645782 4.114393 2.695700 1.577322 0.000000 16 C 5.022965 5.027878 3.891067 2.589663 1.476503 17 C 5.728841 5.713569 4.984848 3.826590 2.448515 18 C 6.293544 5.847183 5.306366 4.376055 2.812374 19 C 5.792022 4.945248 4.520711 3.905518 2.442019 20 C 4.865548 3.897019 3.187911 2.689654 1.467348 21 C 5.470439 4.785946 2.599131 1.467190 1.586449 22 C 6.606417 6.172039 3.887731 2.619482 2.679741 23 C 8.505371 8.404723 6.089228 4.792628 4.887779 24 C 8.791764 8.376043 6.050747 4.834722 4.713091 25 C 10.189207 9.647029 7.336386 6.189851 5.938089 26 C 11.279948 10.865289 8.500154 7.333226 7.179343 27 C 12.569601 12.058053 9.711135 8.584666 8.344896 28 C 12.872854 12.166366 9.906833 8.852484 8.463232 29 C 11.938303 11.099498 8.935598 7.939740 7.447981 30 C 10.575143 9.796219 7.606882 6.570270 6.118870 31 C 14.267926 13.502816 11.268888 10.247563 9.817242 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062016 4.425222 34 H 5.110780 5.455507 4.160090 2.758290 2.217646 35 H 7.345402 6.894333 6.352766 5.386157 3.812806 36 H 5.942351 4.881279 2.756781 2.175371 2.211875 37 H 9.280263 9.329201 7.031032 5.733476 5.866055 38 H 11.216792 10.978754 8.584377 7.387158 7.378716 39 H 13.423849 12.994153 10.615810 9.476100 9.294752 40 H 12.359434 11.379107 9.330640 8.420097 7.826727 41 H 9.896120 8.990430 6.912953 5.949650 5.389235 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074195 3.658810 2.644540 22 C 3.098165 4.146378 4.664844 4.599387 3.857611 23 C 4.748975 5.607810 6.339717 6.639389 6.124057 24 C 4.809506 5.543582 5.970552 6.148662 5.720027 25 C 6.041083 6.588724 6.823362 7.024961 6.759428 26 C 7.158758 7.707374 8.051299 8.348532 8.088249 27 C 8.344442 8.780564 8.989969 9.289354 9.132104 28 C 8.571634 8.888208 8.870608 9.091415 9.043273 29 C 7.673222 7.947942 7.781562 7.900390 7.884382 30 C 6.366702 6.747220 6.681350 6.777151 6.654814 31 C 9.926545 10.166098 10.062939 10.287619 10.314759 32 H 5.547837 6.175638 6.866456 6.523639 5.705727 33 H 5.513005 6.113606 6.001919 4.919462 3.920828 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393096 3.715363 2.709102 37 H 5.579825 6.384015 7.202901 7.607929 7.135647 38 H 7.262730 7.902329 8.425716 8.775921 8.434519 39 H 9.230214 9.676647 9.956879 10.306521 10.140681 40 H 8.130338 8.300260 7.946929 7.990574 8.072241 41 H 5.773891 6.113811 5.893062 5.864566 5.763685 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765425 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400060 31 C 8.829839 7.727398 6.620208 5.705433 4.229644 32 H 6.295530 7.319424 9.048564 9.453967 10.879270 33 H 5.003081 6.456269 8.792585 8.603290 9.779576 34 H 2.953566 3.063198 4.299891 4.663566 5.987681 35 H 4.923055 5.324886 6.754090 6.299633 6.963316 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219216 7.372963 43 H 3.082865 4.119965 6.095541 6.159748 7.451664 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228060 13.598482 12.713160 11.340804 33 H 11.050926 12.175543 12.169831 11.034560 9.786454 34 H 6.960846 8.219540 8.620944 7.867489 6.542283 35 H 8.144899 8.962754 8.750815 7.671082 6.703824 36 H 6.255098 7.325343 7.327823 6.258793 4.971124 37 H 2.922568 4.252545 5.282359 5.303576 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783812 8.717420 7.449333 43 H 8.518318 9.747066 10.032120 9.150791 7.832874 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007367 5.504140 6.080853 0.000000 35 H 9.852711 7.880561 6.996266 4.191200 0.000000 36 H 8.645956 6.865240 4.864262 3.963095 5.178134 37 H 6.621981 9.745320 9.770931 5.004973 7.557736 38 H 4.582941 11.781757 11.257398 6.905421 8.589117 39 H 2.675684 14.045637 13.147818 9.024887 9.916990 40 H 2.676307 13.175010 11.220784 8.448617 7.758257 41 H 4.595894 10.705876 8.914675 6.105232 5.945810 42 H 11.092665 5.195692 2.573310 4.785259 6.272274 43 H 11.397083 4.810912 3.530608 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279727 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590620 6.321168 4.956566 4.303187 0.000000 41 H 4.194713 4.776290 4.296265 4.955353 2.475340 42 H 2.491784 7.491345 8.824388 10.690126 8.997655 43 H 3.227624 6.971420 8.518991 10.597354 9.609512 41 42 43 41 H 0.000000 42 H 6.657659 0.000000 43 H 7.235399 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8715632035 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 = 2863.8374152497 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 4.00D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3420 2683. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001319 -0.000000244 -0.000000116 2 9 -0.000000277 -0.000001658 0.000000033 3 9 -0.000001157 0.000001150 0.000000074 4 8 0.000001084 0.000000650 -0.000000091 5 1 0.000001205 0.000000777 -0.000000127 6 7 -0.000000032 0.000002032 -0.000000001 7 7 0.000000914 0.000001388 -0.000000095 8 7 0.000000286 0.000001777 -0.000000014 9 7 0.000000106 -0.000000135 -0.000000032 10 7 -0.000001019 -0.000001929 0.000000143 11 6 0.000000711 0.000001628 -0.000000104 12 6 -0.000000230 0.000002124 -0.000000023 13 6 0.000000228 0.000001689 -0.000000011 14 6 0.000000380 0.000000909 -0.000000034 15 6 -0.000000311 0.000000187 0.000000013 16 6 0.000000038 -0.000000490 -0.000000006 17 6 -0.000000416 -0.000000984 0.000000055 18 6 -0.000001313 -0.000000847 0.000000151 19 6 -0.000001605 -0.000000069 0.000000148 20 6 -0.000000971 0.000000353 0.000000117 21 6 -0.000000006 0.000000566 -0.000000012 22 6 0.000000419 0.000000083 -0.000000036 23 6 0.000001167 -0.000000758 -0.000000115 24 6 0.000000513 -0.000000582 -0.000000057 25 6 0.000000186 -0.000000890 0.000000003 26 6 0.000000639 -0.000001249 -0.000000006 27 6 0.000000358 -0.000001443 -0.000000006 28 6 -0.000000445 -0.000001391 0.000000106 29 6 -0.000000936 -0.000001120 0.000000156 30 6 -0.000000589 -0.000000754 0.000000079 31 6 -0.000000675 -0.000001811 -0.000000107 32 1 0.000001049 0.000001448 -0.000000091 33 1 -0.000000734 0.000002376 0.000000051 34 1 0.000000610 -0.000000576 -0.000000062 35 1 -0.000001613 -0.000001360 0.000000166 36 1 -0.000000415 0.000000907 0.000000028 37 1 0.000001633 -0.000001058 -0.000000146 38 1 0.000001241 -0.000001282 -0.000000110 39 1 0.000000706 -0.000001779 -0.000000069 40 1 -0.000001486 -0.000001041 0.000000129 41 1 -0.000000938 -0.000000530 0.000000082 42 1 -0.000000307 0.000001898 0.000000016 43 1 0.000000679 0.000002036 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 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 0.000000164 RMS 0.000000032 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 25 63 DE= 1.36D-12 DEPred=-5.28D-12 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00094 0.00127 0.00322 0.00797 0.01071 Eigenvalues --- 0.01157 0.01455 0.01533 0.01582 0.01807 Eigenvalues --- 0.01864 0.01922 0.01947 0.02039 0.02093 Eigenvalues --- 0.02102 0.02115 0.02152 0.02163 0.02198 Eigenvalues --- 0.02207 0.02213 0.02232 0.02252 0.02399 Eigenvalues --- 0.02463 0.02502 0.02562 0.02597 0.02774 Eigenvalues --- 0.02809 0.03555 0.04781 0.05272 0.05468 Eigenvalues --- 0.05596 0.05892 0.06477 0.06977 0.07493 Eigenvalues --- 0.07624 0.08247 0.09198 0.09977 0.12292 Eigenvalues --- 0.13071 0.14443 0.15396 0.15868 0.15964 Eigenvalues --- 0.16000 0.16006 0.16011 0.16045 0.16122 Eigenvalues --- 0.16565 0.17478 0.18219 0.19923 0.21012 Eigenvalues --- 0.21753 0.22082 0.22814 0.22936 0.23780 Eigenvalues --- 0.24043 0.24327 0.24655 0.24778 0.24953 Eigenvalues --- 0.24978 0.25021 0.25951 0.26177 0.27546 Eigenvalues --- 0.28170 0.29747 0.30387 0.30790 0.31929 Eigenvalues --- 0.32276 0.33180 0.34393 0.34729 0.34950 Eigenvalues --- 0.34978 0.35176 0.35267 0.35341 0.35412 Eigenvalues --- 0.35431 0.35490 0.35562 0.35730 0.35772 Eigenvalues --- 0.35981 0.36142 0.36401 0.39453 0.40371 Eigenvalues --- 0.42010 0.42535 0.43078 0.45849 0.46431 Eigenvalues --- 0.46646 0.47803 0.48104 0.48619 0.49002 Eigenvalues --- 0.50447 0.51343 0.51462 0.52746 0.53405 Eigenvalues --- 0.54548 0.56728 0.56966 0.58445 0.60336 Eigenvalues --- 0.64749 0.67831 1.28272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.77719786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90561 0.09439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.135913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726908 5.241237 7.313447 2 9 0 -1.081509 8.017166 3.886879 3 9 0 3.942211 9.708335 4.065590 4 8 0 3.113880 5.632788 4.849599 5 1 0 3.282240 5.418404 3.910339 6 7 0 5.206607 7.486685 0.927450 7 7 0 4.349719 6.049017 2.434266 8 7 0 4.957418 7.084182 3.062059 9 7 0 2.067093 7.504722 8.473853 10 7 0 -0.540244 9.410976 15.373994 11 6 0 4.523262 6.339395 1.157390 12 6 0 5.457251 7.928550 2.149207 13 6 0 4.960819 7.154174 4.513309 14 6 0 3.562567 6.916591 5.053940 15 6 0 2.450195 8.030540 4.955514 16 6 0 1.092326 7.559620 4.617154 17 6 0 0.152957 8.435568 4.211285 18 6 0 0.395497 9.854159 4.353784 19 6 0 1.685198 10.264593 4.333226 20 6 0 2.693348 9.394641 4.472591 21 6 0 3.119364 7.537990 6.306969 22 6 0 2.338082 6.871799 7.369176 23 6 0 1.066679 5.465538 8.879419 24 6 0 1.345880 6.720257 9.346060 25 6 0 0.942435 7.281843 10.649989 26 6 0 0.409257 6.470510 11.659533 27 6 0 0.024183 7.012950 12.874877 28 6 0 0.174685 8.386433 13.099330 29 6 0 0.712879 9.206865 12.101875 30 6 0 1.092344 8.653138 10.889251 31 6 0 -0.220609 8.953021 14.357330 32 1 0 4.143941 5.700299 0.373430 33 1 0 5.982933 8.833422 2.414340 34 1 0 0.856073 6.508048 4.713136 35 1 0 -0.443297 10.491837 4.628090 36 1 0 3.765208 8.310276 6.711897 37 1 0 0.508565 4.673567 9.356809 38 1 0 0.301040 5.402522 11.506859 39 1 0 -0.386343 6.377535 13.651150 40 1 0 0.830096 10.270080 12.277910 41 1 0 1.509496 9.282295 10.112268 42 1 0 5.360578 8.120272 4.807248 43 1 0 5.603784 6.364156 4.909177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228227 0.000000 3 F 5.950723 5.303750 0.000000 4 O 2.854392 4.920709 4.232126 0.000000 5 H 3.745876 5.079018 4.343175 0.978015 0.000000 6 N 7.611261 6.969938 4.047511 4.816606 4.108358 7 N 5.598041 5.956672 4.027144 2.744883 1.927687 8 N 5.648622 6.165990 2.987290 2.949657 2.510103 9 N 2.566249 5.587184 5.273022 4.211309 5.162845 10 N 9.354096 11.584019 12.168024 11.763937 12.726641 11 C 6.850006 6.455888 4.488319 4.014730 3.157070 12 C 6.914223 6.766295 3.022500 4.249003 3.759400 13 C 4.685966 6.135707 2.785992 2.416379 2.488794 14 C 3.358843 4.913323 2.985766 1.375219 1.905511 15 C 3.723332 3.689864 2.415176 2.490163 2.933930 16 C 3.612145 2.338420 3.611515 2.802391 3.143266 17 C 4.722762 1.343208 3.999951 4.126752 4.357323 18 C 5.640152 2.402934 3.561390 5.045336 5.310918 19 C 5.841024 3.592329 2.339906 4.874566 5.120052 20 C 5.123986 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871733 3.226647 2.398699 3.203593 22 C 1.742231 5.013170 4.640350 2.912950 3.868765 23 C 1.714200 6.004246 7.031568 4.523102 5.440835 24 C 2.542478 6.113661 6.599462 4.952431 5.915350 25 C 3.988983 7.097655 7.631568 6.409297 7.373600 26 C 4.704868 8.064036 8.979601 7.375091 8.331324 27 C 6.080110 9.111263 10.010972 8.709544 9.670597 28 C 6.765951 9.305033 9.876747 9.180387 10.144144 29 C 6.299484 8.492431 8.675363 8.434118 9.383779 30 C 4.982982 7.359573 7.469774 7.048866 7.997772 31 C 8.196734 10.547385 11.127420 10.608474 11.571650 32 H 7.363193 6.709510 5.453173 4.593655 3.651263 33 H 7.417466 7.262300 2.767065 4.940245 4.603706 34 H 3.020726 2.591208 4.492817 2.425365 2.778146 35 H 6.284085 2.660960 4.490318 6.026021 6.335180 36 H 3.733032 5.617590 2.998139 3.325857 4.055232 37 H 2.445799 6.605158 8.070675 5.293648 6.157279 38 H 4.432134 8.173854 9.336521 7.230781 8.160571 39 H 6.776687 9.925353 11.032387 9.501238 10.452838 40 H 7.123161 8.896025 8.800171 9.049859 9.978377 41 H 4.920449 6.860709 6.531609 6.602169 7.519055 42 H 5.270051 6.508318 2.254720 3.352167 3.524773 43 H 4.698045 6.962089 3.828315 2.595780 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618616 6.149662 0.000000 10 N 15.666264 14.235556 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188459 14.596661 13 C 3.609621 2.432537 1.452941 4.917565 12.381814 14 C 4.478370 2.869667 2.437475 3.778643 11.382377 15 C 4.911099 3.727106 3.281301 3.577983 10.926712 16 C 5.526893 4.202087 4.193244 3.978355 11.036413 17 C 6.101093 5.144535 5.121504 4.764438 11.226665 18 C 6.363291 5.813736 5.491124 5.028823 11.068742 19 C 5.631732 5.336366 4.736909 4.990744 11.295123 20 C 4.746029 4.253414 3.528999 4.469238 11.370882 21 C 5.770480 4.327661 3.756837 2.409101 9.955488 22 C 7.078302 5.392309 5.045521 1.301668 8.877460 23 C 9.190095 7.256638 7.183281 2.307288 7.767122 24 C 9.293310 7.566142 7.257018 1.377054 6.865379 25 C 10.618516 8.979285 8.586957 2.459695 5.389598 26 C 11.799355 10.040441 9.745713 3.737187 4.831678 27 C 13.031614 11.342213 10.983318 4.876918 3.509229 28 C 13.201684 11.689227 11.194516 5.074806 2.595170 29 C 12.166363 10.800985 10.209807 4.230098 3.509806 30 C 10.840906 9.427551 8.869348 2.846601 4.832451 31 C 14.559069 13.095060 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147062 33 H 2.151098 3.228110 2.128630 7.336004 14.520263 34 H 5.849470 4.196371 4.458589 4.074668 11.136902 35 H 7.392367 6.893802 6.575126 5.478577 10.800561 36 H 6.017953 4.873713 4.030631 2.576238 9.735521 37 H 10.051831 8.035417 8.076337 3.350232 7.729784 38 H 11.846190 9.955988 9.788997 4.091126 5.632956 39 H 13.942878 12.180177 11.882086 5.839032 3.491939 40 H 12.479346 11.273972 10.588514 4.862943 3.493083 41 H 10.062491 8.801856 8.150172 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171348 43 H 4.155956 2.792343 2.085203 5.149368 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645786 4.114383 2.695699 1.577321 0.000000 16 C 5.022971 5.027866 3.891068 2.589664 1.476503 17 C 5.728855 5.713560 4.984849 3.826591 2.448515 18 C 6.293563 5.847177 5.306367 4.376055 2.812374 19 C 5.792040 4.945242 4.520711 3.905517 2.442019 20 C 4.865560 3.897011 3.187911 2.689654 1.467348 21 C 5.470441 4.785941 2.599132 1.467190 1.586450 22 C 6.606418 6.172035 3.887732 2.619482 2.679742 23 C 8.505370 8.404719 6.089230 4.792629 4.887778 24 C 8.791765 8.376039 6.050747 4.834722 4.713092 25 C 10.189209 9.647025 7.336385 6.189852 5.938091 26 C 11.279949 10.865285 8.500154 7.333226 7.179344 27 C 12.569602 12.058049 9.711134 8.584666 8.344898 28 C 12.872856 12.166362 9.906831 8.852484 8.463235 29 C 11.938306 11.099493 8.935595 7.939739 7.447985 30 C 10.575146 9.796213 7.606880 6.570270 6.118874 31 C 14.267928 13.502811 11.268886 10.247562 9.817245 32 H 1.080241 3.137399 4.463142 4.870784 5.412420 33 H 3.151307 1.079551 2.875808 4.062008 4.425204 34 H 5.110778 5.455492 4.160090 2.758291 2.217646 35 H 7.345423 6.894328 6.352766 5.386156 3.812805 36 H 5.942354 4.881277 2.756782 2.175372 2.211875 37 H 9.280261 9.329197 7.031035 5.733477 5.866053 38 H 11.216791 10.978751 8.584378 7.387159 7.378717 39 H 13.423849 12.994149 10.615811 9.476101 9.294754 40 H 12.359439 11.379101 9.330636 8.420096 7.826732 41 H 9.896125 8.990424 6.912949 5.949650 5.389240 42 H 4.146576 2.666699 1.086073 2.177739 2.915539 43 H 3.904363 3.175883 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389134 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639096 3.741271 4.074190 3.658805 2.644539 22 C 3.098166 4.146375 4.664837 4.599381 3.857610 23 C 4.748972 5.607801 6.339704 6.639379 6.124053 24 C 4.809508 5.543579 5.970544 6.148655 5.720026 25 C 6.041087 6.588722 6.823354 7.024955 6.759428 26 C 7.158760 7.707369 8.051288 8.348524 8.088248 27 C 8.344445 8.780561 8.989959 9.289346 9.132103 28 C 8.571639 8.888207 8.870601 9.091409 9.043273 29 C 7.673229 7.947944 7.781558 7.900386 7.884383 30 C 6.366709 6.747222 6.681345 6.777147 6.654815 31 C 9.926550 10.166098 10.062931 10.287613 10.314759 32 H 5.547848 6.175660 6.866484 6.523663 5.705743 33 H 5.512985 6.113585 6.001899 4.919442 3.920808 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395124 4.393088 3.715356 2.709100 37 H 5.579821 6.384005 7.202886 7.607918 7.135643 38 H 7.262729 7.902322 8.425703 8.775912 8.434517 39 H 9.230215 9.676642 9.956867 10.306513 10.140679 40 H 8.130347 8.300264 7.946927 7.990571 8.072243 41 H 5.773900 6.113816 5.893061 5.864563 5.763687 42 H 4.309112 5.251086 5.278639 4.281498 2.974916 43 H 4.676288 5.872761 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295534 7.319426 9.048563 9.453969 10.879273 33 H 5.003073 6.456262 8.792579 8.603283 9.779568 34 H 2.953569 3.063204 4.299895 4.663574 5.987691 35 H 4.923047 5.324875 6.754073 6.299619 6.963302 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840324 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889765 4.632821 3.404748 41 H 4.484927 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154232 6.485966 6.219216 7.372962 43 H 3.082864 4.119964 6.095544 6.159747 7.451661 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912901 13.228062 13.598487 12.713167 11.340810 33 H 11.050920 12.175536 12.169822 11.034549 9.786444 34 H 6.960854 8.219549 8.620955 7.867502 6.542295 35 H 8.144882 8.962738 8.750802 7.671073 6.703815 36 H 6.255098 7.325343 7.327821 6.258790 4.971121 37 H 2.922569 4.252546 5.282359 5.303576 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783811 8.717418 7.449330 43 H 8.518317 9.747064 10.032115 9.150784 7.832867 31 32 33 34 35 31 C 0.000000 32 H 15.005964 0.000000 33 H 13.458576 4.166973 0.000000 34 H 10.007378 5.504142 6.080833 0.000000 35 H 9.852698 7.880591 6.996246 4.191201 0.000000 36 H 8.645953 6.865244 4.864256 3.963097 5.178124 37 H 6.621981 9.745318 9.770925 5.004975 7.557716 38 H 4.582941 11.781756 11.257393 6.905427 8.589099 39 H 2.675684 14.045639 13.147812 9.024895 9.916972 40 H 2.676306 13.175018 11.220773 8.448631 7.758250 41 H 4.595894 10.705884 8.914663 6.105246 5.945805 42 H 11.092664 5.195692 2.573309 4.785258 6.272271 43 H 11.397078 4.810909 3.530616 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279727 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590616 6.321168 4.956566 4.303187 0.000000 41 H 4.194708 4.776291 4.296265 4.955353 2.475340 42 H 2.491785 7.491349 8.824391 10.690128 8.997651 43 H 3.227622 6.971425 8.518993 10.597353 9.609504 41 42 43 41 H 0.000000 42 H 6.657654 0.000000 43 H 7.235391 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715893460 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 = 2863.8374413914 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000008 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 3059. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1772 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2525 1760. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001417 -0.000000292 -0.000000121 2 9 -0.000000269 -0.000001659 0.000000040 3 9 -0.000001032 0.000001272 0.000000068 4 8 0.000001148 0.000000722 -0.000000044 5 1 0.000001198 0.000000733 -0.000000193 6 7 0.000000081 0.000001943 0.000000114 7 7 0.000000648 0.000001470 -0.000000099 8 7 0.000000333 0.000001775 0.000000089 9 7 -0.000000020 -0.000000162 -0.000000104 10 7 -0.000000951 -0.000002004 0.000000036 11 6 0.000000727 0.000001749 -0.000000152 12 6 -0.000000118 0.000002028 -0.000000216 13 6 0.000000231 0.000001710 0.000000006 14 6 0.000000293 0.000000758 0.000000036 15 6 -0.000000350 0.000000302 0.000000103 16 6 0.000000040 -0.000000488 0.000000005 17 6 -0.000000397 -0.000000981 0.000000056 18 6 -0.000001246 -0.000000904 0.000000111 19 6 -0.000001569 -0.000000074 0.000000111 20 6 -0.000001227 0.000000316 0.000000134 21 6 0.000000082 0.000000582 -0.000000137 22 6 0.000000305 0.000000116 0.000000057 23 6 0.000001175 -0.000000714 -0.000000115 24 6 0.000000556 -0.000000535 -0.000000045 25 6 0.000000172 -0.000000901 0.000000012 26 6 0.000000662 -0.000001198 -0.000000060 27 6 0.000000360 -0.000001574 -0.000000085 28 6 -0.000000397 -0.000001450 0.000000022 29 6 -0.000000876 -0.000001096 0.000000021 30 6 -0.000000600 -0.000000812 0.000000041 31 6 -0.000000843 -0.000001603 0.000000271 32 1 0.000001008 0.000001463 -0.000000096 33 1 -0.000000690 0.000002344 0.000000053 34 1 0.000000589 -0.000000588 -0.000000018 35 1 -0.000001634 -0.000001353 0.000000131 36 1 -0.000000382 0.000000891 0.000000058 37 1 0.000001643 -0.000001066 -0.000000122 38 1 0.000001258 -0.000001296 -0.000000111 39 1 0.000000702 -0.000001779 -0.000000020 40 1 -0.000001495 -0.000001008 0.000000161 41 1 -0.000000934 -0.000000542 0.000000078 42 1 -0.000000291 0.000001905 0.000000020 43 1 0.000000692 0.000002000 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 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 0.000000282 RMS 0.000000066 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 25 64 DE= -5.00D-12 DEPred=-5.14D-12 R= 9.74D-01 Trust test= 9.74D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00134 0.00162 0.00265 0.00876 0.01079 Eigenvalues --- 0.01203 0.01462 0.01538 0.01600 0.01796 Eigenvalues --- 0.01853 0.01922 0.01965 0.02014 0.02100 Eigenvalues --- 0.02115 0.02151 0.02158 0.02165 0.02198 Eigenvalues --- 0.02207 0.02208 0.02213 0.02253 0.02394 Eigenvalues --- 0.02472 0.02491 0.02555 0.02578 0.02705 Eigenvalues --- 0.02854 0.03488 0.04628 0.05301 0.05491 Eigenvalues --- 0.05711 0.05877 0.06598 0.06984 0.07419 Eigenvalues --- 0.07695 0.08304 0.09197 0.10043 0.12268 Eigenvalues --- 0.12811 0.13568 0.15624 0.15859 0.15966 Eigenvalues --- 0.15999 0.16005 0.16010 0.16040 0.16122 Eigenvalues --- 0.16545 0.17552 0.18097 0.19947 0.21034 Eigenvalues --- 0.21991 0.22207 0.22713 0.22942 0.23790 Eigenvalues --- 0.24088 0.24332 0.24645 0.24810 0.24878 Eigenvalues --- 0.25004 0.25019 0.25931 0.26065 0.27590 Eigenvalues --- 0.28238 0.29640 0.30522 0.30819 0.32134 Eigenvalues --- 0.32233 0.33219 0.34375 0.34753 0.34975 Eigenvalues --- 0.35030 0.35152 0.35258 0.35335 0.35412 Eigenvalues --- 0.35428 0.35497 0.35559 0.35736 0.35779 Eigenvalues --- 0.35981 0.36150 0.36459 0.40071 0.40684 Eigenvalues --- 0.42093 0.42547 0.43531 0.45846 0.46423 Eigenvalues --- 0.46585 0.47523 0.47860 0.48732 0.49104 Eigenvalues --- 0.50368 0.51319 0.51543 0.52732 0.53558 Eigenvalues --- 0.54470 0.56685 0.57145 0.58358 0.60319 Eigenvalues --- 0.64771 0.67886 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.19283539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33984042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.438494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726961 5.241212 7.313472 2 9 0 -1.081502 8.017181 3.886915 3 9 0 3.942234 9.708321 4.065610 4 8 0 3.113874 5.632780 4.849595 5 1 0 3.282207 5.418412 3.910327 6 7 0 5.206603 7.486699 0.927440 7 7 0 4.349648 6.049055 2.434241 8 7 0 4.957400 7.084182 3.062045 9 7 0 2.067102 7.504716 8.473855 10 7 0 -0.540307 9.410997 15.373961 11 6 0 4.523201 6.339440 1.157368 12 6 0 5.457273 7.928536 2.149202 13 6 0 4.960820 7.154153 4.513296 14 6 0 3.562573 6.916578 5.053941 15 6 0 2.450207 8.030538 4.955533 16 6 0 1.092333 7.559627 4.617185 17 6 0 0.152970 8.435578 4.211311 18 6 0 0.395520 9.854167 4.353794 19 6 0 1.685224 10.264596 4.333233 20 6 0 2.693368 9.394636 4.472606 21 6 0 3.119388 7.537975 6.306977 22 6 0 2.338108 6.871784 7.369186 23 6 0 1.066724 5.465518 8.879440 24 6 0 1.345900 6.720247 9.346067 25 6 0 0.942438 7.281840 10.649988 26 6 0 0.409285 6.470506 11.659544 27 6 0 0.024194 7.012952 12.874880 28 6 0 0.174654 8.386442 13.099313 29 6 0 0.712824 9.206876 12.101846 30 6 0 1.092306 8.653143 10.889230 31 6 0 -0.220657 8.953037 14.357305 32 1 0 4.143844 5.700373 0.373402 33 1 0 5.983002 8.833379 2.414343 34 1 0 0.856071 6.508058 4.713181 35 1 0 -0.443270 10.491854 4.628091 36 1 0 3.765243 8.310253 6.711901 37 1 0 0.508622 4.673543 9.356835 38 1 0 0.301102 5.402512 11.506886 39 1 0 -0.386311 6.377536 13.651163 40 1 0 0.830009 10.270098 12.277865 41 1 0 1.509439 9.282301 10.112238 42 1 0 5.360594 8.120244 4.807242 43 1 0 5.603782 6.364123 4.909146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228265 0.000000 3 F 5.950723 5.303754 0.000000 4 O 2.854390 4.920701 4.232120 0.000000 5 H 3.745876 5.078986 4.343163 0.978015 0.000000 6 N 7.611276 6.969947 4.047510 4.816620 4.108373 7 N 5.598035 5.956607 4.027105 2.744878 1.927686 8 N 5.648620 6.165974 2.987275 2.949660 2.510109 9 N 2.566249 5.587159 5.273009 4.211310 5.162841 10 N 9.354096 11.583948 12.168007 11.763939 12.726636 11 C 6.850013 6.455844 4.488290 4.014736 3.157078 12 C 6.914233 6.766319 3.022515 4.249016 3.759415 13 C 4.685955 6.135700 2.785985 2.416378 2.488797 14 C 3.358839 4.913319 2.985761 1.375218 1.905508 15 C 3.723345 3.689863 2.415174 2.490165 2.933920 16 C 3.612168 2.338420 3.611517 2.802388 3.143246 17 C 4.722798 1.343209 3.999953 4.126746 4.357294 18 C 5.640193 2.402933 3.561390 5.045332 5.310890 19 C 5.841057 3.592331 2.339906 4.874566 5.120030 20 C 5.124001 4.060795 1.350449 3.804012 4.058725 21 C 2.868275 4.871736 3.226640 2.398699 3.203590 22 C 1.742231 5.013170 4.640342 2.912952 3.868763 23 C 1.714200 6.004262 7.031563 4.523102 5.440833 24 C 2.542478 6.113645 6.599452 4.952432 5.915347 25 C 3.988982 7.097621 7.631554 6.409298 7.373596 26 C 4.704868 8.064020 8.979589 7.375093 8.331323 27 C 6.080110 9.111233 10.010958 8.709546 9.670595 28 C 6.765951 9.304975 9.876731 9.180388 10.144139 29 C 6.299484 8.492354 8.675346 8.434119 9.383772 30 C 4.982982 7.359504 7.469758 7.048867 7.997765 31 C 8.196734 10.547320 11.127403 10.608476 11.571646 32 H 7.363200 6.709442 5.453136 4.593659 3.651268 33 H 7.417480 7.262358 2.767117 4.940261 4.603723 34 H 3.020739 2.591207 4.492820 2.425365 2.778136 35 H 6.284140 2.660956 4.490318 6.026022 6.335154 36 H 3.733027 5.617595 2.998129 3.325857 4.055230 37 H 2.445799 6.605183 8.070672 5.293647 6.157277 38 H 4.432134 8.173864 9.336510 7.230784 8.160572 39 H 6.776687 9.925335 11.032373 9.501240 10.452838 40 H 7.123161 8.895929 8.800152 9.049860 9.978368 41 H 4.920448 6.860623 6.531592 6.602169 7.519046 42 H 5.270038 6.508319 2.254717 3.352166 3.524776 43 H 4.698026 6.962081 3.828309 2.595775 2.698466 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173443 6.618603 6.149664 0.000000 10 N 15.666265 14.235543 13.682914 7.618659 0.000000 11 C 1.355031 1.320927 2.090685 7.805208 15.400815 12 C 1.323162 2.200120 1.340182 7.188471 14.596675 13 C 3.609620 2.432538 1.452941 4.917573 12.381833 14 C 4.478379 2.869654 2.437475 3.778644 11.382380 15 C 4.911111 3.727072 3.281297 3.577967 10.926687 16 C 5.526912 4.202044 4.193239 3.978327 11.036363 17 C 6.101097 5.144471 5.121488 4.764419 11.226613 18 C 6.363279 5.813664 5.491100 5.028818 11.068706 19 C 5.631718 5.336301 4.736886 4.990743 11.295101 20 C 4.746027 4.253364 3.528983 4.469228 11.370861 21 C 5.770486 4.327644 3.756834 2.409102 9.955491 22 C 7.078311 5.392297 5.045521 1.301667 8.877460 23 C 9.190107 7.256631 7.183280 2.307289 7.767121 24 C 9.293318 7.566131 7.257019 1.377054 6.865379 25 C 10.618522 8.979273 8.586960 2.459695 5.389598 26 C 11.799363 10.040433 9.745714 3.737187 4.831678 27 C 13.031620 11.342204 10.983321 4.876918 3.509229 28 C 13.201687 11.689214 11.194521 5.074807 2.595170 29 C 12.166364 10.800968 10.209813 4.230099 3.509806 30 C 10.840908 9.427534 8.869353 2.846603 4.832451 31 C 14.559072 13.095047 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131389 8.554873 16.147036 33 H 2.151098 3.228111 2.128630 7.336027 14.520293 34 H 5.849504 4.196348 4.458596 4.074628 11.136838 35 H 7.392349 6.893729 6.575102 5.478583 10.800528 36 H 6.017953 4.873697 4.030626 2.576248 9.735537 37 H 10.051845 8.035411 8.076336 3.350232 7.729782 38 H 11.846199 9.955984 9.788997 4.091124 5.632956 39 H 13.942885 12.180170 11.882088 5.839032 3.491939 40 H 12.479345 11.273952 10.588521 4.862945 3.493083 41 H 10.062491 8.801835 8.150177 2.480947 5.648341 42 H 3.934204 3.308016 2.069228 4.966891 12.171369 43 H 4.155948 2.792359 2.085204 5.149389 12.511820 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536745 0.000000 14 C 4.054525 3.612680 1.517838 0.000000 15 C 4.645770 4.114407 2.695701 1.577324 0.000000 16 C 5.022952 5.027896 3.891066 2.589663 1.476502 17 C 5.728811 5.713582 4.984844 3.826589 2.448514 18 C 6.293504 5.847189 5.306362 4.376055 2.812374 19 C 5.791984 4.945253 4.520708 3.905520 2.442022 20 C 4.865522 3.897028 3.187908 2.689654 1.467347 21 C 5.470434 4.785952 2.599131 1.467190 1.586449 22 C 6.606414 6.172046 3.887732 2.619482 2.679738 23 C 8.505372 8.404729 6.089227 4.792627 4.887780 24 C 8.791760 8.376050 6.050752 4.834721 4.713082 25 C 10.189201 9.647037 7.336395 6.189852 5.938075 26 C 11.279946 10.865295 8.500159 7.333226 7.179333 27 C 12.569597 12.058060 9.711143 8.584666 8.344883 28 C 12.872844 12.166375 9.906847 8.852486 8.463212 29 C 11.938290 11.099508 8.935616 7.939742 7.447957 30 C 10.575131 9.796228 7.606899 6.570272 6.118847 31 C 14.267915 13.502825 11.268904 10.247564 9.817221 32 H 1.080241 3.137399 4.463143 4.870778 5.412394 33 H 3.151307 1.079551 2.875805 4.062029 4.425250 34 H 5.110781 5.455530 4.160091 2.758290 2.217645 35 H 7.345358 6.894338 6.352764 5.386161 3.812808 36 H 5.942343 4.881281 2.756780 2.175371 2.211875 37 H 9.280265 9.329208 7.031029 5.733474 5.866058 38 H 11.216794 10.978759 8.584376 7.387157 7.378712 39 H 13.423847 12.994160 10.615817 9.476100 9.294742 40 H 12.359417 11.379117 9.330662 8.420100 7.826699 41 H 9.896104 8.990440 6.912973 5.949653 5.389207 42 H 4.146574 2.666698 1.086073 2.177740 2.915543 43 H 3.904369 3.175869 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446211 0.000000 19 C 2.783704 2.389137 1.353592 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639093 3.741275 4.074202 3.658818 2.644542 22 C 3.098159 4.146378 4.664852 4.599395 3.857612 23 C 4.748974 5.607818 6.339733 6.639404 6.124061 24 C 4.809488 5.543569 5.970550 6.148663 5.720022 25 C 6.041055 6.588697 6.823346 7.024952 6.759417 26 C 7.158740 7.707359 8.051294 8.348531 8.088242 27 C 8.344417 8.780539 8.989955 9.289345 9.132093 28 C 8.571596 8.888164 8.870575 9.091393 9.043255 29 C 7.673174 7.947885 7.781515 7.900359 7.884359 30 C 6.366657 6.747168 6.681309 6.777125 6.654793 31 C 9.926503 10.166049 10.062899 10.287594 10.314739 32 H 5.547814 6.175595 6.866401 6.523589 5.705693 33 H 5.513039 6.113641 6.001952 4.919493 3.920860 34 H 1.082050 2.112240 3.396721 3.865674 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326644 36 H 3.477890 4.395131 4.393105 3.715373 2.709105 37 H 5.579828 6.384028 7.202922 7.607946 7.135652 38 H 7.262724 7.902331 8.425726 8.775930 8.434517 39 H 9.230194 9.676629 9.956871 10.306518 10.140672 40 H 8.130282 8.300189 7.946866 7.990532 8.072213 41 H 5.773837 6.113746 5.893006 5.864529 5.763658 42 H 4.309114 5.251087 5.278642 4.281503 2.974920 43 H 4.676285 5.872755 6.294030 5.558818 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721075 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409644 3.779564 2.421903 28 C 7.451657 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765426 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400060 31 C 8.829841 7.727399 6.620207 5.705432 4.229644 32 H 6.295522 7.319419 9.048563 9.453959 10.879258 33 H 5.003094 6.456282 8.792596 8.603304 9.779591 34 H 2.953560 3.063184 4.299881 4.663538 5.987644 35 H 4.923067 5.324901 6.754117 6.299639 6.963306 36 H 1.085130 2.130242 4.480261 3.914099 4.953220 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953939 6.157761 5.889764 4.632821 3.404748 41 H 4.484933 3.744545 4.035297 2.679158 2.147676 42 H 2.758848 4.154230 6.485960 6.219219 7.372971 43 H 3.082868 4.119969 6.095541 6.159761 7.451685 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912894 13.228051 13.598465 12.713138 11.340784 33 H 11.050938 12.175556 12.169849 11.034582 9.786475 34 H 6.960818 8.219505 8.620897 7.867434 6.542230 35 H 8.144902 8.962746 8.750783 7.671033 6.703784 36 H 6.255101 7.325349 7.327835 6.258810 4.971141 37 H 2.922569 4.252545 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613427 9.736017 9.783827 8.717441 7.449351 43 H 8.518333 9.747087 10.032151 9.150828 7.832907 31 32 33 34 35 31 C 0.000000 32 H 15.005940 0.000000 33 H 13.458605 4.166974 0.000000 34 H 10.007317 5.504134 6.080888 0.000000 35 H 9.852671 7.880500 6.996298 4.191200 0.000000 36 H 8.645968 6.865230 4.864270 3.963089 5.178149 37 H 6.621980 9.745322 9.770940 5.004967 7.557769 38 H 4.582941 11.781759 11.257405 6.905407 8.589139 39 H 2.675684 14.045632 13.147830 9.024858 9.916990 40 H 2.676307 13.174982 11.220810 8.448555 7.758187 41 H 4.595894 10.705850 8.914700 6.105173 5.945752 42 H 11.092682 5.195690 2.573309 4.785261 6.272277 43 H 11.397117 4.810920 3.530591 4.753933 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591442 2.279731 0.000000 39 H 8.314093 4.705927 2.453800 0.000000 40 H 6.590641 6.321166 4.956566 4.303187 0.000000 41 H 4.194737 4.776288 4.296265 4.955353 2.475340 42 H 2.491781 7.491340 8.824384 10.690130 8.997682 43 H 3.227627 6.971417 8.518995 10.597370 9.609557 41 42 43 41 H 0.000000 42 H 6.657683 0.000000 43 H 7.235439 1.775805 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): 0.3258612 0.0643690 0.0619615 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 2863.8725793748 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 = 2863.8384313943 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000031 -0.000011 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 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3396 2645. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001430 -0.000000299 -0.000000111 2 9 -0.000000069 -0.000001547 0.000000116 3 9 -0.000000952 0.000001340 0.000000014 4 8 0.000000995 0.000000727 0.000000093 5 1 0.000001211 0.000000566 -0.000000356 6 7 -0.000000131 0.000002007 0.000000020 7 7 0.000001066 0.000001539 -0.000000179 8 7 0.000000418 0.000001781 0.000000636 9 7 0.000000133 -0.000000187 0.000000002 10 7 -0.000000927 -0.000001987 0.000000106 11 6 0.000000817 0.000001690 -0.000000274 12 6 -0.000000374 0.000001929 -0.000000431 13 6 0.000000266 0.000001690 -0.000000087 14 6 0.000000259 0.000001141 0.000000024 15 6 -0.000000334 -0.000000067 0.000000051 16 6 0.000000045 -0.000000479 -0.000000011 17 6 -0.000000668 -0.000001165 -0.000000105 18 6 -0.000001224 -0.000000523 0.000000058 19 6 -0.000001554 -0.000000504 0.000000263 20 6 -0.000001268 0.000000589 0.000000093 21 6 0.000000033 0.000000694 -0.000000052 22 6 0.000000387 0.000000154 -0.000000044 23 6 0.000001018 -0.000000682 -0.000000193 24 6 0.000000595 -0.000000635 0.000000027 25 6 0.000000194 -0.000000999 0.000000003 26 6 0.000000598 -0.000001173 -0.000000008 27 6 0.000000389 -0.000001561 -0.000000145 28 6 -0.000000399 -0.000001336 0.000000167 29 6 -0.000000864 -0.000001205 0.000000012 30 6 -0.000000577 -0.000000657 0.000000140 31 6 -0.000000838 -0.000001702 0.000000007 32 1 0.000001056 0.000001451 -0.000000109 33 1 -0.000000730 0.000002393 0.000000069 34 1 0.000000605 -0.000000637 -0.000000064 35 1 -0.000001623 -0.000001393 0.000000234 36 1 -0.000000447 0.000000914 0.000000108 37 1 0.000001603 -0.000001027 -0.000000122 38 1 0.000001225 -0.000001286 -0.000000126 39 1 0.000000681 -0.000001771 -0.000000030 40 1 -0.000001471 -0.000001017 0.000000172 41 1 -0.000000922 -0.000000556 0.000000072 42 1 -0.000000292 0.000001811 0.000000026 43 1 0.000000642 0.000001982 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 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 0.000000364 RMS 0.000000089 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 25 65 DE= 3.82D-11 DEPred=-3.44D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00088 0.00165 0.00343 0.00920 0.01091 Eigenvalues --- 0.01226 0.01484 0.01538 0.01610 0.01802 Eigenvalues --- 0.01859 0.01922 0.01961 0.02028 0.02099 Eigenvalues --- 0.02112 0.02152 0.02163 0.02195 0.02199 Eigenvalues --- 0.02208 0.02212 0.02231 0.02253 0.02397 Eigenvalues --- 0.02467 0.02499 0.02566 0.02594 0.02762 Eigenvalues --- 0.02825 0.03543 0.04913 0.05240 0.05383 Eigenvalues --- 0.05789 0.05916 0.06668 0.07118 0.07484 Eigenvalues --- 0.07817 0.08299 0.09207 0.09990 0.12370 Eigenvalues --- 0.13042 0.14410 0.15563 0.15859 0.15967 Eigenvalues --- 0.15999 0.16005 0.16011 0.16041 0.16128 Eigenvalues --- 0.16517 0.17448 0.18200 0.20001 0.21036 Eigenvalues --- 0.21953 0.22312 0.22819 0.22938 0.23809 Eigenvalues --- 0.24031 0.24338 0.24416 0.24719 0.24818 Eigenvalues --- 0.24997 0.25097 0.25983 0.26308 0.27654 Eigenvalues --- 0.28131 0.29755 0.30607 0.30980 0.32231 Eigenvalues --- 0.32301 0.33235 0.34396 0.34796 0.34969 Eigenvalues --- 0.35025 0.35189 0.35269 0.35349 0.35414 Eigenvalues --- 0.35430 0.35488 0.35558 0.35741 0.35794 Eigenvalues --- 0.35979 0.36141 0.36428 0.39307 0.40376 Eigenvalues --- 0.42061 0.42549 0.43848 0.45848 0.46409 Eigenvalues --- 0.46653 0.47810 0.47979 0.48643 0.49034 Eigenvalues --- 0.50398 0.51362 0.51556 0.52754 0.53577 Eigenvalues --- 0.54509 0.56729 0.57253 0.58201 0.60455 Eigenvalues --- 0.64764 0.67677 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.12923627D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39771 0.60229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.264341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726929 5.241227 7.313458 2 9 0 -1.081508 8.017164 3.886887 3 9 0 3.942216 9.708331 4.065598 4 8 0 3.113877 5.632785 4.849598 5 1 0 3.282224 5.418407 3.910335 6 7 0 5.206616 7.486692 0.927448 7 7 0 4.349686 6.049040 2.434255 8 7 0 4.957412 7.084184 3.062055 9 7 0 2.067094 7.504721 8.473853 10 7 0 -0.540262 9.410984 15.373985 11 6 0 4.523238 6.339420 1.157381 12 6 0 5.457271 7.928543 2.149208 13 6 0 4.960818 7.154167 4.513306 14 6 0 3.562568 6.916587 5.053941 15 6 0 2.450197 8.030539 4.955521 16 6 0 1.092327 7.559620 4.617164 17 6 0 0.152960 8.435567 4.211290 18 6 0 0.395501 9.854157 4.353781 19 6 0 1.685202 10.264592 4.333224 20 6 0 2.693351 9.394639 4.472594 21 6 0 3.119370 7.537985 6.306971 22 6 0 2.338090 6.871794 7.369180 23 6 0 1.066697 5.465531 8.879428 24 6 0 1.345887 6.720253 9.346063 25 6 0 0.942436 7.281842 10.649989 26 6 0 0.409264 6.470510 11.659537 27 6 0 0.024184 7.012952 12.874878 28 6 0 0.174676 8.386437 13.099325 29 6 0 0.712865 9.206869 12.101867 30 6 0 1.092334 8.653139 10.889245 31 6 0 -0.220623 8.953027 14.357323 32 1 0 4.143900 5.700338 0.373418 33 1 0 5.982978 8.833399 2.414346 34 1 0 0.856072 6.508049 4.713154 35 1 0 -0.443293 10.491837 4.628082 36 1 0 3.765218 8.310269 6.711898 37 1 0 0.508589 4.673557 9.356821 38 1 0 0.301055 5.402520 11.506867 39 1 0 -0.386337 6.377538 13.651154 40 1 0 0.830074 10.270086 12.277898 41 1 0 1.509483 9.282296 10.112260 42 1 0 5.360583 8.120261 4.807249 43 1 0 5.603781 6.364143 4.909166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950723 5.303752 0.000000 4 O 2.854391 4.920704 4.232125 0.000000 5 H 3.745875 5.079000 4.343172 0.978015 0.000000 6 N 7.611271 6.969948 4.047515 4.816616 4.108369 7 N 5.598038 5.956636 4.027124 2.744881 1.927688 8 N 5.648622 6.165983 2.987285 2.949659 2.510109 9 N 2.566249 5.587177 5.273016 4.211309 5.162843 10 N 9.354096 11.584002 12.168017 11.763938 12.726639 11 C 6.850011 6.455866 4.488305 4.014735 3.157077 12 C 6.914231 6.766314 3.022514 4.249012 3.759411 13 C 4.685960 6.135704 2.785992 2.416379 2.488797 14 C 3.358841 4.913321 2.985765 1.375219 1.905510 15 C 3.723337 3.689863 2.415176 2.490164 2.933925 16 C 3.612155 2.338420 3.611517 2.802389 3.143254 17 C 4.722778 1.343208 3.999953 4.126749 4.357306 18 C 5.640170 2.402934 3.561391 5.045333 5.310903 19 C 5.841038 3.592330 2.339906 4.874565 5.120041 20 C 5.123993 4.060794 1.350449 3.804013 4.058734 21 C 2.868276 4.871734 3.226644 2.398699 3.203592 22 C 1.742231 5.013171 4.640347 2.912951 3.868764 23 C 1.714200 6.004255 7.031566 4.523102 5.440834 24 C 2.542478 6.113658 6.599458 4.952431 5.915349 25 C 3.988983 7.097647 7.631562 6.409297 7.373598 26 C 4.704868 8.064032 8.979596 7.375092 8.331324 27 C 6.080110 9.111255 10.010966 8.709545 9.670596 28 C 6.765951 9.305019 9.876740 9.180387 10.144142 29 C 6.299484 8.492412 8.675356 8.434118 9.383776 30 C 4.982982 7.359557 7.469767 7.048866 7.997769 31 C 8.196735 10.547369 11.127413 10.608475 11.571648 32 H 7.363198 6.709473 5.453153 4.593658 3.651267 33 H 7.417476 7.262339 2.767101 4.940255 4.603718 34 H 3.020731 2.591208 4.492819 2.425364 2.778139 35 H 6.284108 2.660958 4.490318 6.026020 6.335166 36 H 3.733030 5.617593 2.998135 3.325858 4.055232 37 H 2.445799 6.605171 8.070674 5.293647 6.157278 38 H 4.432134 8.173857 9.336517 7.230783 8.160571 39 H 6.776687 9.925348 11.032381 9.501239 10.452838 40 H 7.123161 8.896002 8.800162 9.049859 9.978373 41 H 4.920449 6.860690 6.531601 6.602168 7.519051 42 H 5.270044 6.508320 2.254724 3.352167 3.524776 43 H 4.698035 6.962084 3.828316 2.595776 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618609 6.149663 0.000000 10 N 15.666267 14.235549 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188467 14.596669 13 C 3.609621 2.432537 1.452941 4.917567 12.381819 14 C 4.478377 2.869659 2.437476 3.778643 11.382378 15 C 4.911109 3.727087 3.281300 3.577976 10.926704 16 C 5.526907 4.202062 4.193243 3.978346 11.036398 17 C 6.101100 5.144499 5.121498 4.764434 11.226654 18 C 6.363291 5.813697 5.491115 5.028824 11.068738 19 C 5.631731 5.336331 4.736900 4.990746 11.295120 20 C 4.746032 4.253387 3.528993 4.469235 11.370877 21 C 5.770485 4.327651 3.756836 2.409102 9.955489 22 C 7.078309 5.392302 5.045521 1.301667 8.877460 23 C 9.190104 7.256635 7.183281 2.307288 7.767122 24 C 9.293317 7.566137 7.257018 1.377054 6.865379 25 C 10.618522 8.979278 8.586958 2.459695 5.389598 26 C 11.799362 10.040437 9.745714 3.737188 4.831678 27 C 13.031619 11.342208 10.983319 4.876918 3.509229 28 C 13.201688 11.689220 11.194518 5.074807 2.595170 29 C 12.166366 10.800975 10.209808 4.230098 3.509806 30 C 10.840909 9.427541 8.869349 2.846601 4.832451 31 C 14.559073 13.095053 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147051 33 H 2.151098 3.228110 2.128630 7.336018 14.520279 34 H 5.849491 4.196356 4.458593 4.074652 11.136880 35 H 7.392365 6.893763 6.575116 5.478582 10.800559 36 H 6.017954 4.873704 4.030628 2.576241 9.735526 37 H 10.051841 8.035415 8.076337 3.350232 7.729784 38 H 11.846198 9.955987 9.788999 4.091126 5.632956 39 H 13.942884 12.180174 11.882088 5.839033 3.491938 40 H 12.479347 11.273961 10.588515 4.862943 3.493083 41 H 10.062493 8.801844 8.150172 2.480944 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171353 43 H 4.155952 2.792352 2.085203 5.149375 12.511791 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612676 1.517839 0.000000 15 C 4.645778 4.114400 2.695701 1.577322 0.000000 16 C 5.022961 5.027886 3.891067 2.589663 1.476503 17 C 5.728833 5.713577 4.984847 3.826589 2.448515 18 C 6.293534 5.847191 5.306366 4.376055 2.812374 19 C 5.792012 4.945255 4.520711 3.905518 2.442020 20 C 4.865541 3.897026 3.187911 2.689655 1.467348 21 C 5.470438 4.785949 2.599131 1.467190 1.586449 22 C 6.606417 6.172043 3.887731 2.619482 2.679740 23 C 8.505373 8.404726 6.089228 4.792628 4.887779 24 C 8.791764 8.376047 6.050748 4.834722 4.713089 25 C 10.189206 9.647033 7.336388 6.189852 5.938086 26 C 11.279949 10.865293 8.500156 7.333226 7.179340 27 C 12.569601 12.058056 9.711137 8.584666 8.344893 28 C 12.872852 12.166369 9.906835 8.852485 8.463227 29 C 11.938299 11.099501 8.935601 7.939740 7.447975 30 C 10.575140 9.796222 7.606884 6.570270 6.118865 31 C 14.267923 13.502819 11.268891 10.247563 9.817237 32 H 1.080241 3.137398 4.463143 4.870780 5.412406 33 H 3.151307 1.079551 2.875807 4.062021 4.425234 34 H 5.110779 5.455516 4.160090 2.758289 2.217646 35 H 7.345391 6.894341 6.352766 5.386157 3.812805 36 H 5.942349 4.881280 2.756781 2.175371 2.211875 37 H 9.280265 9.329205 7.031032 5.733476 5.866055 38 H 11.216794 10.978758 8.584379 7.387159 7.378714 39 H 13.423850 12.994157 10.615813 9.476101 9.294749 40 H 12.359429 11.379109 9.330642 8.420097 7.826721 41 H 9.896116 8.990432 6.912955 5.949650 5.389230 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904367 3.175875 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074196 3.658811 2.644540 22 C 3.098164 4.146378 4.664845 4.599388 3.857611 23 C 4.748974 5.607811 6.339718 6.639390 6.124057 24 C 4.809502 5.543579 5.970550 6.148660 5.720026 25 C 6.041077 6.588718 6.823356 7.024957 6.759425 26 C 7.158753 7.707368 8.051294 8.348529 8.088246 27 C 8.344436 8.780556 8.989962 9.289348 9.132100 28 C 8.571626 8.888198 8.870599 9.091408 9.043268 29 C 7.673213 7.947931 7.781552 7.900382 7.884376 30 C 6.366694 6.747211 6.681341 6.777145 6.654809 31 C 9.926536 10.166087 10.062927 10.287611 10.314753 32 H 5.547829 6.175625 6.866440 6.523624 5.705716 33 H 5.513020 6.113623 6.001937 4.919480 3.920844 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395128 4.393098 3.715365 2.709103 37 H 5.579825 6.384017 7.202903 7.607931 7.135647 38 H 7.262726 7.902325 8.425713 8.775919 8.434517 39 H 9.230208 9.676639 9.956872 10.306516 10.140677 40 H 8.130328 8.300247 7.946916 7.990564 8.072235 41 H 5.773882 6.113800 5.893053 5.864558 5.763679 42 H 4.309114 5.251088 5.278643 4.281504 2.974922 43 H 4.676285 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133194 4.137144 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705433 4.229644 32 H 6.295528 7.319423 9.048565 9.453966 10.879267 33 H 5.003087 6.456275 8.792590 8.603296 9.779582 34 H 2.953565 3.063195 4.299889 4.663561 5.987674 35 H 4.923056 5.324887 6.754092 6.299631 6.963310 36 H 1.085130 2.130240 4.480261 3.914095 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744542 4.035298 2.679157 2.147676 42 H 2.758849 4.154230 6.485961 6.219215 7.372963 43 H 3.082866 4.119965 6.095540 6.159751 7.451668 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228058 13.598478 12.713154 11.340799 33 H 11.050932 12.175548 12.169837 11.034566 9.786460 34 H 6.960839 8.219532 8.620935 7.867479 6.542273 35 H 8.144893 8.962746 8.750803 7.671069 6.703814 36 H 6.255099 7.325345 7.327825 6.258795 4.971126 37 H 2.922568 4.252545 5.282359 5.303576 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736011 9.783814 8.717423 7.449334 43 H 8.518323 9.747072 10.032126 9.150798 7.832879 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458591 4.166973 0.000000 34 H 10.007357 5.504137 6.080866 0.000000 35 H 9.852697 7.880544 6.996285 4.191199 0.000000 36 H 8.645958 6.865237 4.864266 3.963094 5.178136 37 H 6.621981 9.745322 9.770935 5.004972 7.557739 38 H 4.582941 11.781759 11.257403 6.905416 8.589114 39 H 2.675684 14.045637 13.147824 9.024880 9.916982 40 H 2.676307 13.175002 11.220791 8.448606 7.758242 41 H 4.595894 10.705869 8.914682 6.105223 5.945799 42 H 11.092668 5.195691 2.573310 4.785260 6.272276 43 H 11.397090 4.810915 3.530601 4.753932 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591445 2.279727 0.000000 39 H 8.314092 4.705926 2.453800 0.000000 40 H 6.590622 6.321168 4.956566 4.303187 0.000000 41 H 4.194716 4.776290 4.296265 4.955353 2.475341 42 H 2.491783 7.491343 8.824388 10.690127 8.997658 43 H 3.227625 6.971419 8.518995 10.597360 9.609520 41 42 43 41 H 0.000000 42 H 6.657660 0.000000 43 H 7.235404 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8716998898 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 = 2863.8375519309 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000012 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 3.22D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1879 5. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001371 -0.000000215 -0.000000096 2 9 -0.000000224 -0.000001643 0.000000031 3 9 -0.000001373 0.000000989 0.000000151 4 8 0.000001035 0.000000557 -0.000000063 5 1 0.000001215 0.000000875 -0.000000100 6 7 0.000000046 0.000002039 0.000000069 7 7 0.000000830 0.000001514 -0.000000109 8 7 0.000000270 0.000001760 -0.000000212 9 7 0.000000004 -0.000000123 -0.000000032 10 7 -0.000001072 -0.000001896 0.000000170 11 6 0.000000530 0.000001513 -0.000000017 12 6 -0.000000112 0.000002147 0.000000201 13 6 0.000000273 0.000001678 -0.000000116 14 6 0.000000470 0.000000843 -0.000000132 15 6 -0.000000235 0.000000465 -0.000000118 16 6 -0.000000029 -0.000000555 0.000000014 17 6 -0.000000590 -0.000000988 0.000000144 18 6 -0.000001254 -0.000001005 0.000000125 19 6 -0.000001246 -0.000000133 0.000000161 20 6 -0.000000962 0.000000538 0.000000025 21 6 -0.000000054 0.000000512 0.000000142 22 6 0.000000448 0.000000027 -0.000000063 23 6 0.000001223 -0.000000725 -0.000000069 24 6 0.000000468 -0.000000623 -0.000000092 25 6 0.000000214 -0.000000864 -0.000000025 26 6 0.000000642 -0.000001238 0.000000052 27 6 0.000000409 -0.000001319 0.000000014 28 6 -0.000000498 -0.000001384 0.000000204 29 6 -0.000001030 -0.000001213 0.000000190 30 6 -0.000000601 -0.000000719 0.000000083 31 6 -0.000000574 -0.000001909 -0.000000302 32 1 0.000000997 0.000001455 -0.000000151 33 1 -0.000000665 0.000002357 0.000000015 34 1 0.000000588 -0.000000640 -0.000000040 35 1 -0.000001706 -0.000001263 0.000000118 36 1 -0.000000397 0.000000934 0.000000001 37 1 0.000001659 -0.000001060 -0.000000139 38 1 0.000001306 -0.000001327 -0.000000099 39 1 0.000000757 -0.000001791 -0.000000072 40 1 -0.000001540 -0.000001019 0.000000094 41 1 -0.000000975 -0.000000527 0.000000064 42 1 -0.000000301 0.000001949 0.000000017 43 1 0.000000687 0.000002028 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 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 0.000000361 RMS 0.000000108 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 25 66 DE= -3.32D-11 DEPred=-3.26D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00172 0.00197 0.00327 0.00861 0.01080 Eigenvalues --- 0.01211 0.01439 0.01523 0.01577 0.01805 Eigenvalues --- 0.01860 0.01919 0.01969 0.02017 0.02100 Eigenvalues --- 0.02124 0.02136 0.02153 0.02164 0.02198 Eigenvalues --- 0.02208 0.02216 0.02230 0.02252 0.02409 Eigenvalues --- 0.02475 0.02518 0.02555 0.02625 0.02719 Eigenvalues --- 0.02810 0.03518 0.04888 0.05276 0.05462 Eigenvalues --- 0.05707 0.05883 0.06558 0.06909 0.07395 Eigenvalues --- 0.07828 0.08298 0.09182 0.09945 0.12317 Eigenvalues --- 0.13002 0.14254 0.15529 0.15864 0.15966 Eigenvalues --- 0.15998 0.16004 0.16010 0.16039 0.16124 Eigenvalues --- 0.16509 0.17493 0.18035 0.19916 0.21023 Eigenvalues --- 0.21976 0.22214 0.22855 0.22934 0.23846 Eigenvalues --- 0.24050 0.24333 0.24531 0.24694 0.24848 Eigenvalues --- 0.25003 0.25069 0.25987 0.26380 0.27657 Eigenvalues --- 0.28139 0.29734 0.30465 0.30995 0.32082 Eigenvalues --- 0.32304 0.33209 0.34391 0.34741 0.34977 Eigenvalues --- 0.35022 0.35168 0.35267 0.35352 0.35413 Eigenvalues --- 0.35428 0.35493 0.35557 0.35742 0.35785 Eigenvalues --- 0.35984 0.36150 0.36576 0.39951 0.40394 Eigenvalues --- 0.42053 0.42549 0.43456 0.45853 0.46461 Eigenvalues --- 0.46644 0.47795 0.48150 0.48550 0.49063 Eigenvalues --- 0.50282 0.51337 0.51590 0.52754 0.53487 Eigenvalues --- 0.54525 0.56715 0.57072 0.58413 0.60478 Eigenvalues --- 0.64798 0.67826 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.64218039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44387 0.55613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 -0.00000 -0.00000 0.00000 0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 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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 -3.13890 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 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.441929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726953 5.241216 7.313464 2 9 0 -1.081505 8.017207 3.886933 3 9 0 3.942237 9.708325 4.065601 4 8 0 3.113869 5.632783 4.849590 5 1 0 3.282214 5.418407 3.910326 6 7 0 5.206592 7.486686 0.927436 7 7 0 4.349676 6.049029 2.434245 8 7 0 4.957406 7.084172 3.062043 9 7 0 2.067105 7.504715 8.473853 10 7 0 -0.540311 9.410992 15.373958 11 6 0 4.523218 6.339412 1.157371 12 6 0 5.457255 7.928535 2.149195 13 6 0 4.960821 7.154151 4.513294 14 6 0 3.562572 6.916579 5.053937 15 6 0 2.450211 8.030542 4.955531 16 6 0 1.092333 7.559638 4.617185 17 6 0 0.152970 8.435596 4.211326 18 6 0 0.395526 9.854184 4.353822 19 6 0 1.685231 10.264606 4.333254 20 6 0 2.693373 9.394642 4.472610 21 6 0 3.119389 7.537975 6.306974 22 6 0 2.338107 6.871785 7.369183 23 6 0 1.066715 5.465522 8.879432 24 6 0 1.345898 6.720248 9.346063 25 6 0 0.942437 7.281839 10.649985 26 6 0 0.409304 6.470501 11.659547 27 6 0 0.024212 7.012946 12.874883 28 6 0 0.174651 8.386440 13.099309 29 6 0 0.712802 9.206878 12.101836 30 6 0 1.092285 8.653146 10.889220 31 6 0 -0.220661 8.953033 14.357301 32 1 0 4.143875 5.700332 0.373409 33 1 0 5.982963 8.833391 2.414331 34 1 0 0.856069 6.508069 4.713171 35 1 0 -0.443259 10.491870 4.628135 36 1 0 3.765247 8.310250 6.711901 37 1 0 0.508606 4.673550 9.356825 38 1 0 0.301138 5.402504 11.506893 39 1 0 -0.386278 6.377527 13.651171 40 1 0 0.829971 10.270102 12.277850 41 1 0 1.509405 9.282307 10.112222 42 1 0 5.360594 8.120243 4.807237 43 1 0 5.603781 6.364123 4.909149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228257 0.000000 3 F 5.950727 5.303752 0.000000 4 O 2.854389 4.920706 4.232124 0.000000 5 H 3.745876 5.079011 4.343172 0.978015 0.000000 6 N 7.611267 6.969952 4.047512 4.816611 4.108363 7 N 5.598037 5.956656 4.027130 2.744880 1.927686 8 N 5.648618 6.165990 2.987285 2.949658 2.510105 9 N 2.566249 5.587148 5.273016 4.211310 5.162844 10 N 9.354095 11.583923 12.168014 11.763938 12.726638 11 C 6.850009 6.455883 4.488309 4.014732 3.157072 12 C 6.914225 6.766312 3.022507 4.249008 3.759405 13 C 4.685955 6.135706 2.785991 2.416379 2.488795 14 C 3.358839 4.913322 2.985766 1.375218 1.905510 15 C 3.723344 3.689864 2.415175 2.490164 2.933929 16 C 3.612166 2.338420 3.611516 2.802390 3.143262 17 C 4.722790 1.343208 3.999952 4.126750 4.357316 18 C 5.640181 2.402934 3.561391 5.045335 5.310911 19 C 5.841047 3.592330 2.339906 4.874566 5.120046 20 C 5.123999 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871732 3.226647 2.398699 3.203593 22 C 1.742231 5.013162 4.640349 2.912951 3.868765 23 C 1.714200 6.004247 7.031569 4.523101 5.440833 24 C 2.542478 6.113631 6.599458 4.952431 5.915348 25 C 3.988982 7.097604 7.631562 6.409297 7.373597 26 C 4.704868 8.064015 8.979595 7.375091 8.331323 27 C 6.080110 9.111224 10.010965 8.709545 9.670596 28 C 6.765950 9.304953 9.876738 9.180387 10.144141 29 C 6.299483 8.492319 8.675354 8.434119 9.383775 30 C 4.982981 7.359470 7.469765 7.048867 7.997768 31 C 8.196733 10.547295 11.127411 10.608475 11.571647 32 H 7.363197 6.709497 5.453160 4.593655 3.651263 33 H 7.417469 7.262329 2.767086 4.940251 4.603712 34 H 3.020741 2.591208 4.492818 2.425365 2.778147 35 H 6.284121 2.660958 4.490318 6.026021 6.335174 36 H 3.733027 5.617591 2.998140 3.325858 4.055232 37 H 2.445800 6.605166 8.070677 5.293647 6.157278 38 H 4.432134 8.173871 9.336516 7.230780 8.160571 39 H 6.776687 9.925333 11.032380 9.501238 10.452838 40 H 7.123160 8.895885 8.800160 9.049861 9.978372 41 H 4.920446 6.860577 6.531599 6.602169 7.519049 42 H 5.270040 6.508319 2.254721 3.352167 3.524774 43 H 4.698026 6.962087 3.828314 2.595779 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618611 6.149665 0.000000 10 N 15.666265 14.235552 13.682917 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400821 12 C 1.323162 2.200120 1.340183 7.188466 14.596672 13 C 3.609621 2.432537 1.452941 4.917572 12.381834 14 C 4.478374 2.869662 2.437476 3.778644 11.382380 15 C 4.911107 3.727097 3.281302 3.577968 10.926686 16 C 5.526906 4.202077 4.193247 3.978327 11.036358 17 C 6.101103 5.144518 5.121504 4.764408 11.226593 18 C 6.363295 5.813715 5.491120 5.028800 11.068677 19 C 5.631733 5.336346 4.736904 4.990729 11.295080 20 C 4.746032 4.253399 3.528996 4.469226 11.370856 21 C 5.770483 4.327655 3.756836 2.409102 9.955491 22 C 7.078306 5.392304 5.045521 1.301668 8.877460 23 C 9.190099 7.256634 7.183280 2.307289 7.767119 24 C 9.293313 7.566137 7.257019 1.377054 6.865378 25 C 10.618518 8.979280 8.586961 2.459695 5.389597 26 C 11.799357 10.040437 9.745712 3.737185 4.831677 27 C 13.031615 11.342208 10.983319 4.876916 3.509229 28 C 13.201685 11.689222 11.194523 5.074807 2.595170 29 C 12.166364 10.800980 10.209818 4.230101 3.509806 30 C 10.840908 9.427545 8.869358 2.846605 4.832451 31 C 14.559071 13.095056 12.565344 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147045 33 H 2.151098 3.228110 2.128630 7.336016 14.520284 34 H 5.849490 4.196368 4.458596 4.074634 11.136841 35 H 7.392369 6.893781 6.575122 5.478555 10.800483 36 H 6.017954 4.873707 4.030629 2.576247 9.735538 37 H 10.051836 8.035414 8.076335 3.350232 7.729779 38 H 11.846190 9.955983 9.788990 4.091120 5.632957 39 H 13.942879 12.180173 11.882085 5.839030 3.491938 40 H 12.479348 11.273967 10.588530 4.862948 3.493083 41 H 10.062492 8.801850 8.150186 2.480951 5.648341 42 H 3.934205 3.308017 2.069228 4.966892 12.171372 43 H 4.155954 2.792349 2.085203 5.149383 12.511815 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645784 4.114395 2.695700 1.577323 0.000000 16 C 5.022971 5.027883 3.891068 2.589663 1.476503 17 C 5.728848 5.713575 4.984849 3.826590 2.448515 18 C 6.293549 5.847188 5.306366 4.376056 2.812374 19 C 5.792025 4.945251 4.520711 3.905518 2.442020 20 C 4.865549 3.897021 3.187910 2.689655 1.467348 21 C 5.470439 4.785946 2.599130 1.467190 1.586449 22 C 6.606417 6.172040 3.887732 2.619482 2.679739 23 C 8.505370 8.404722 6.089227 4.792627 4.887779 24 C 8.791762 8.376044 6.050751 4.834721 4.713082 25 C 10.189204 9.647032 7.336394 6.189852 5.938075 26 C 11.279946 10.865288 8.500154 7.333224 7.179336 27 C 12.569598 12.058053 9.711139 8.584665 8.344885 28 C 12.872849 12.166371 9.906847 8.852486 8.463212 29 C 11.938298 11.099507 8.935621 7.939744 7.447954 30 C 10.575138 9.796227 7.606903 6.570274 6.118844 31 C 14.267921 13.502822 11.268904 10.247565 9.817221 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062017 4.425223 34 H 5.110786 5.455512 4.160091 2.758289 2.217646 35 H 7.345407 6.894338 6.352766 5.386158 3.812806 36 H 5.942351 4.881279 2.756780 2.175371 2.211875 37 H 9.280262 9.329201 7.031031 5.733475 5.866056 38 H 11.216790 10.978748 8.584366 7.387153 7.378716 39 H 13.423847 12.994152 10.615810 9.476098 9.294745 40 H 12.359428 11.379119 9.330670 8.420104 7.826695 41 H 9.896114 8.990441 6.912982 5.949657 5.389202 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904365 3.175878 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741271 4.074194 3.658810 2.644541 22 C 3.098158 4.146370 4.664839 4.599384 3.857610 23 C 4.748971 5.607805 6.339715 6.639389 6.124057 24 C 4.809486 5.543556 5.970530 6.148647 5.720019 25 C 6.041052 6.588683 6.823323 7.024935 6.759414 26 C 7.158744 7.707354 8.051281 8.348520 8.088241 27 C 8.344419 8.780532 8.989938 9.289332 9.132092 28 C 8.571591 8.888146 8.870547 9.091374 9.043250 29 C 7.673164 7.947857 7.781477 7.900333 7.884352 30 C 6.366646 6.747141 6.681271 6.777099 6.654786 31 C 9.926498 10.166030 10.062870 10.287573 10.314734 32 H 5.547843 6.175646 6.866461 6.523642 5.705728 33 H 5.513009 6.113612 6.001924 4.919466 3.920831 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393096 3.715364 2.709104 37 H 5.579823 6.384014 7.202902 7.607931 7.135649 38 H 7.262734 7.902335 8.425722 8.775924 8.434519 39 H 9.230200 9.676628 9.956860 10.306508 10.140672 40 H 8.130267 8.300154 7.946820 7.990501 8.072204 41 H 5.773818 6.113707 5.892957 5.864494 5.763647 42 H 4.309112 5.251086 5.278640 4.281500 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270231 2.794428 29 C 6.492867 5.521981 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727398 6.620206 5.705432 4.229643 32 H 6.295530 7.319423 9.048562 9.453963 10.879264 33 H 5.003082 6.456270 8.792585 8.603293 9.779581 34 H 2.953563 3.063189 4.299884 4.663544 5.987649 35 H 4.923054 5.324880 6.754089 6.299608 6.963269 36 H 1.085130 2.130241 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288238 4.840318 2.737451 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953942 6.157763 5.889761 4.632821 3.404748 41 H 4.484937 3.744547 4.035294 2.679157 2.147676 42 H 2.758849 4.154231 6.485962 6.219221 7.372973 43 H 3.082863 4.119966 6.095539 6.159756 7.451679 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912896 13.228055 13.598473 12.713148 11.340793 33 H 11.050925 12.175544 12.169840 11.034575 9.786468 34 H 6.960830 8.219516 8.620901 7.867431 6.542227 35 H 8.144877 8.962717 8.750740 7.670977 6.703729 36 H 6.255096 7.325345 7.327835 6.258814 4.971146 37 H 2.922572 4.252546 5.282354 5.303569 4.304196 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613424 9.736015 9.783830 8.717449 7.449359 43 H 8.518321 9.747076 10.032145 9.150829 7.832909 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458596 4.166973 0.000000 34 H 10.007320 5.504147 6.080857 0.000000 35 H 9.852626 7.880566 6.996271 4.191200 0.000000 36 H 8.645969 6.865240 4.864263 3.963092 5.178134 37 H 6.621976 9.745318 9.770931 5.004969 7.557738 38 H 4.582942 11.781758 11.257389 6.905425 8.589126 39 H 2.675683 14.045635 13.147817 9.024873 9.916968 40 H 2.676306 13.174995 11.220805 8.448547 7.758121 41 H 4.595894 10.705861 8.914695 6.105162 5.945683 42 H 11.092685 5.195691 2.573310 4.785258 6.272272 43 H 11.397112 4.810913 3.530606 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591433 2.279740 0.000000 39 H 8.314088 4.705929 2.453801 0.000000 40 H 6.590649 6.321160 4.956566 4.303187 0.000000 41 H 4.194747 4.776282 4.296264 4.955353 2.475341 42 H 2.491782 7.491344 8.824375 10.690125 8.997694 43 H 3.227621 6.971418 8.518977 10.597356 9.609563 41 42 43 41 H 0.000000 42 H 6.657696 0.000000 43 H 7.235447 1.775805 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): 0.3258610 0.0643691 0.0619615 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 2863.8724076983 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 = 2863.8382597227 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000016 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 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1197 246. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001324 -0.000000231 -0.000000122 2 9 -0.000000288 -0.000001678 0.000000015 3 9 -0.000001094 0.000001208 0.000000080 4 8 0.000001045 0.000000627 -0.000000001 5 1 0.000001215 0.000000747 -0.000000222 6 7 -0.000000010 0.000001904 0.000000130 7 7 0.000000832 0.000001446 -0.000000143 8 7 0.000000322 0.000001827 0.000000057 9 7 0.000000060 -0.000000184 -0.000000047 10 7 -0.000000964 -0.000001990 0.000000094 11 6 0.000000701 0.000001621 -0.000000236 12 6 -0.000000202 0.000002154 -0.000000013 13 6 0.000000187 0.000001601 0.000000004 14 6 0.000000518 0.000001260 -0.000000006 15 6 -0.000000457 -0.000000102 0.000000027 16 6 0.000000089 -0.000000465 -0.000000011 17 6 -0.000000397 -0.000000864 0.000000044 18 6 -0.000001269 -0.000000971 0.000000192 19 6 -0.000001614 -0.000000075 0.000000110 20 6 -0.000001037 0.000000427 0.000000119 21 6 -0.000000049 0.000000508 0.000000014 22 6 0.000000435 0.000000099 -0.000000044 23 6 0.000001165 -0.000000713 -0.000000109 24 6 0.000000520 -0.000000549 -0.000000038 25 6 0.000000184 -0.000000902 -0.000000000 26 6 0.000000610 -0.000001191 -0.000000034 27 6 0.000000358 -0.000001467 -0.000000097 28 6 -0.000000426 -0.000001402 0.000000121 29 6 -0.000000899 -0.000001174 0.000000142 30 6 -0.000000561 -0.000000787 0.000000067 31 6 -0.000000759 -0.000001687 0.000000029 32 1 0.000001036 0.000001435 -0.000000117 33 1 -0.000000711 0.000002384 0.000000040 34 1 0.000000585 -0.000000592 -0.000000043 35 1 -0.000001608 -0.000001339 0.000000133 36 1 -0.000000416 0.000000944 0.000000013 37 1 0.000001643 -0.000001084 -0.000000127 38 1 0.000001209 -0.000001299 -0.000000127 39 1 0.000000674 -0.000001784 -0.000000050 40 1 -0.000001449 -0.000001024 0.000000154 41 1 -0.000000903 -0.000000538 0.000000083 42 1 -0.000000292 0.000001898 0.000000014 43 1 0.000000692 0.000002006 -0.000000093 ------------------------------------------------------------------- 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 0.000000179 RMS 0.000000048 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 25 67 DE= 1.14D-11 DEPred=-5.44D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00072 0.00160 0.00310 0.00919 0.01091 Eigenvalues --- 0.01223 0.01485 0.01548 0.01620 0.01805 Eigenvalues --- 0.01865 0.01920 0.01965 0.02027 0.02100 Eigenvalues --- 0.02113 0.02152 0.02164 0.02197 0.02202 Eigenvalues --- 0.02210 0.02212 0.02232 0.02253 0.02405 Eigenvalues --- 0.02471 0.02506 0.02565 0.02595 0.02794 Eigenvalues --- 0.02850 0.03554 0.04909 0.05387 0.05477 Eigenvalues --- 0.05799 0.05970 0.06678 0.07084 0.07496 Eigenvalues --- 0.07876 0.08303 0.09202 0.09970 0.12401 Eigenvalues --- 0.13036 0.14426 0.15639 0.15866 0.15966 Eigenvalues --- 0.15999 0.16005 0.16010 0.16042 0.16129 Eigenvalues --- 0.16548 0.17473 0.18161 0.19987 0.21028 Eigenvalues --- 0.21951 0.22283 0.22819 0.22960 0.23855 Eigenvalues --- 0.24070 0.24359 0.24522 0.24753 0.24864 Eigenvalues --- 0.24998 0.25201 0.26013 0.26521 0.27806 Eigenvalues --- 0.28184 0.29756 0.30648 0.31026 0.32289 Eigenvalues --- 0.32308 0.33252 0.34396 0.34820 0.34972 Eigenvalues --- 0.35051 0.35193 0.35261 0.35338 0.35415 Eigenvalues --- 0.35428 0.35489 0.35560 0.35744 0.35804 Eigenvalues --- 0.35980 0.36150 0.36561 0.40109 0.40420 Eigenvalues --- 0.42066 0.42550 0.44104 0.45852 0.46396 Eigenvalues --- 0.46646 0.47802 0.48145 0.48655 0.49047 Eigenvalues --- 0.50409 0.51294 0.51572 0.52726 0.53601 Eigenvalues --- 0.54521 0.56742 0.57233 0.58189 0.60430 Eigenvalues --- 0.64802 0.67719 1.28418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.02432948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65516 0.34484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000010 0.000004 NO Predicted change in Energy=-8.696205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726955 5.241216 7.313467 2 9 0 -1.081504 8.017192 3.886923 3 9 0 3.942233 9.708325 4.065605 4 8 0 3.113873 5.632782 4.849593 5 1 0 3.282213 5.418408 3.910328 6 7 0 5.206597 7.486692 0.927438 7 7 0 4.349667 6.049040 2.434245 8 7 0 4.957404 7.084177 3.062045 9 7 0 2.067104 7.504716 8.473854 10 7 0 -0.540309 9.410994 15.373960 11 6 0 4.523212 6.339424 1.157370 12 6 0 5.457263 7.928536 2.149198 13 6 0 4.960821 7.154154 4.513296 14 6 0 3.562573 6.916580 5.053939 15 6 0 2.450208 8.030540 4.955530 16 6 0 1.092333 7.559631 4.617183 17 6 0 0.152969 8.435586 4.211317 18 6 0 0.395521 9.854174 4.353809 19 6 0 1.685225 10.264600 4.333244 20 6 0 2.693369 9.394639 4.472607 21 6 0 3.119387 7.537976 6.306975 22 6 0 2.338107 6.871786 7.369184 23 6 0 1.066718 5.465521 8.879434 24 6 0 1.345899 6.720248 9.346065 25 6 0 0.942439 7.281840 10.649987 26 6 0 0.409291 6.470504 11.659544 27 6 0 0.024200 7.012950 12.874880 28 6 0 0.174654 8.386441 13.099312 29 6 0 0.712819 9.206876 12.101844 30 6 0 1.092301 8.653144 10.889227 31 6 0 -0.220659 8.953034 14.357303 32 1 0 4.143864 5.700348 0.373407 33 1 0 5.982978 8.833388 2.414336 34 1 0 0.856070 6.508062 4.713173 35 1 0 -0.443267 10.491860 4.628115 36 1 0 3.765242 8.310254 6.711901 37 1 0 0.508612 4.673548 9.356829 38 1 0 0.301113 5.402509 11.506886 39 1 0 -0.386302 6.377533 13.651164 40 1 0 0.829999 10.270098 12.277862 41 1 0 1.509431 9.282303 10.112234 42 1 0 5.360594 8.120245 4.807240 43 1 0 5.603781 6.364124 4.909149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228259 0.000000 3 F 5.950725 5.303753 0.000000 4 O 2.854389 4.920705 4.232123 0.000000 5 H 3.745875 5.079001 4.343170 0.978015 0.000000 6 N 7.611270 6.969949 4.047512 4.816615 4.108367 7 N 5.598036 5.956636 4.027121 2.744880 1.927687 8 N 5.648619 6.165984 2.987282 2.949659 2.510107 9 N 2.566249 5.587155 5.273013 4.211309 5.162842 10 N 9.354095 11.583937 12.168011 11.763937 12.726636 11 C 6.850010 6.455866 4.488302 4.014734 3.157075 12 C 6.914228 6.766315 3.022511 4.249011 3.759410 13 C 4.685955 6.135704 2.785989 2.416378 2.488796 14 C 3.358839 4.913321 2.985764 1.375218 1.905510 15 C 3.723343 3.689863 2.415175 2.490164 2.933925 16 C 3.612166 2.338420 3.611517 2.802389 3.143256 17 C 4.722792 1.343208 3.999953 4.126749 4.357307 18 C 5.640184 2.402933 3.561391 5.045333 5.310903 19 C 5.841049 3.592330 2.339906 4.874566 5.120040 20 C 5.123999 4.060794 1.350449 3.804013 4.058733 21 C 2.868275 4.871734 3.226643 2.398699 3.203592 22 C 1.742231 5.013167 4.640346 2.912951 3.868763 23 C 1.714200 6.004253 7.031566 4.523100 5.440832 24 C 2.542478 6.113639 6.599455 4.952430 5.915347 25 C 3.988982 7.097614 7.631558 6.409296 7.373596 26 C 4.704868 8.064017 8.979592 7.375091 8.331323 27 C 6.080110 9.111227 10.010962 8.709545 9.670595 28 C 6.765950 9.304966 9.876735 9.180387 10.144140 29 C 6.299483 8.492342 8.675351 8.434118 9.383774 30 C 4.982981 7.359493 7.469762 7.048866 7.997766 31 C 8.196733 10.547309 11.127407 10.608474 11.571646 32 H 7.363198 6.709473 5.453151 4.593658 3.651266 33 H 7.417473 7.262341 2.767100 4.940255 4.603717 34 H 3.020740 2.591208 4.492820 2.425365 2.778142 35 H 6.284126 2.660957 4.490318 6.026021 6.335166 36 H 3.733027 5.617592 2.998134 3.325858 4.055231 37 H 2.445800 6.605173 8.070675 5.293646 6.157276 38 H 4.432134 8.173863 9.336513 7.230781 8.160571 39 H 6.776687 9.925331 11.032377 9.501238 10.452837 40 H 7.123160 8.895914 8.800157 9.049859 9.978370 41 H 4.920447 6.860609 6.531596 6.602168 7.519048 42 H 5.270039 6.508320 2.254721 3.352167 3.524776 43 H 4.698026 6.962085 3.828314 2.595776 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618608 6.149664 0.000000 10 N 15.666265 14.235548 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805210 15.400819 12 C 1.323162 2.200120 1.340183 7.188468 14.596673 13 C 3.609621 2.432537 1.452941 4.917572 12.381833 14 C 4.478376 2.869659 2.437475 3.778644 11.382380 15 C 4.911108 3.727086 3.281299 3.577969 10.926688 16 C 5.526907 4.202063 4.193243 3.978330 11.036363 17 C 6.101100 5.144498 5.121497 4.764415 11.226604 18 C 6.363288 5.813694 5.491113 5.028809 11.068691 19 C 5.631727 5.336328 4.736897 4.990736 11.295090 20 C 4.746030 4.253385 3.528991 4.469228 11.370859 21 C 5.770484 4.327651 3.756835 2.409102 9.955491 22 C 7.078307 5.392301 5.045521 1.301667 8.877460 23 C 9.190102 7.256633 7.183280 2.307289 7.767120 24 C 9.293314 7.566135 7.257019 1.377054 6.865378 25 C 10.618520 8.979277 8.586960 2.459695 5.389597 26 C 11.799359 10.040435 9.745713 3.737186 4.831677 27 C 13.031617 11.342207 10.983320 4.876917 3.509229 28 C 13.201686 11.689219 11.194522 5.074807 2.595170 29 C 12.166364 10.800975 10.209815 4.230100 3.509806 30 C 10.840908 9.427540 8.869355 2.846604 4.832451 31 C 14.559071 13.095052 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554877 16.147042 33 H 2.151098 3.228110 2.128630 7.336021 14.520288 34 H 5.849494 4.196359 4.458596 4.074634 11.136843 35 H 7.392361 6.893760 6.575114 5.478567 10.800504 36 H 6.017953 4.873703 4.030628 2.576246 9.735537 37 H 10.051839 8.035412 8.076336 3.350232 7.729780 38 H 11.846194 9.955984 9.788994 4.091122 5.632956 39 H 13.942882 12.180172 11.882087 5.839031 3.491938 40 H 12.479346 11.273961 10.588525 4.862946 3.493083 41 H 10.062491 8.801844 8.150181 2.480948 5.648341 42 H 3.934205 3.308016 2.069228 4.966891 12.171371 43 H 4.155952 2.792353 2.085203 5.149384 12.511816 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612676 1.517839 0.000000 15 C 4.645777 4.114400 2.695701 1.577323 0.000000 16 C 5.022962 5.027887 3.891067 2.589663 1.476502 17 C 5.728832 5.713578 4.984847 3.826590 2.448514 18 C 6.293530 5.847189 5.306365 4.376055 2.812374 19 C 5.792008 4.945252 4.520711 3.905519 2.442020 20 C 4.865538 3.897024 3.187910 2.689654 1.467348 21 C 5.470437 4.785949 2.599131 1.467190 1.586449 22 C 6.606415 6.172042 3.887732 2.619481 2.679739 23 C 8.505371 8.404725 6.089227 4.792627 4.887779 24 C 8.791761 8.376047 6.050751 4.834721 4.713083 25 C 10.189203 9.647034 7.336394 6.189852 5.938076 26 C 11.279946 10.865291 8.500157 7.333225 7.179335 27 C 12.569598 12.058056 9.711141 8.584666 8.344885 28 C 12.872848 12.166373 9.906846 8.852486 8.463214 29 C 11.938295 11.099507 8.935617 7.939743 7.447958 30 C 10.575135 9.796226 7.606899 6.570273 6.118848 31 C 14.267919 13.502823 11.268904 10.247564 9.817222 32 H 1.080241 3.137399 4.463143 4.870780 5.412404 33 H 3.151307 1.079551 2.875807 4.062022 4.425234 34 H 5.110783 5.455519 4.160092 2.758290 2.217645 35 H 7.345387 6.894338 6.352765 5.386158 3.812806 36 H 5.942348 4.881280 2.756781 2.175371 2.211875 37 H 9.280263 9.329203 7.031030 5.733475 5.866057 38 H 11.216792 10.978753 8.584372 7.387155 7.378714 39 H 13.423847 12.994156 10.615814 9.476100 9.294744 40 H 12.359424 11.379117 9.330664 8.420101 7.826700 41 H 9.896110 8.990439 6.912975 5.949654 5.389208 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904367 3.175875 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639094 3.741273 4.074196 3.658813 2.644541 22 C 3.098160 4.146374 4.664844 4.599388 3.857611 23 C 4.748973 5.607810 6.339721 6.639394 6.124058 24 C 4.809489 5.543563 5.970539 6.148654 5.720021 25 C 6.041056 6.588691 6.823334 7.024943 6.759416 26 C 7.158743 7.707356 8.051285 8.348524 8.088241 27 C 8.344419 8.780535 8.989944 9.289337 9.132092 28 C 8.571596 8.888157 8.870561 9.091383 9.043253 29 C 7.673174 7.947875 7.781498 7.900348 7.884357 30 C 6.366656 6.747159 6.681292 6.777113 6.654792 31 C 9.926503 10.166041 10.062884 10.287583 10.314737 32 H 5.547829 6.175624 6.866436 6.523620 5.705713 33 H 5.513021 6.113624 6.001936 4.919477 3.920843 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395127 4.393097 3.715366 2.709103 37 H 5.579825 6.384019 7.202908 7.607936 7.135650 38 H 7.262728 7.902330 8.425720 8.775924 8.434517 39 H 9.230197 9.676626 9.956862 10.306510 10.140672 40 H 8.130280 8.300178 7.946847 7.990519 8.072211 41 H 5.773834 6.113734 5.892987 5.864515 5.763655 42 H 4.309114 5.251088 5.278642 4.281503 2.974921 43 H 4.676286 5.872757 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409644 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400061 31 C 8.829841 7.727398 6.620206 5.705432 4.229643 32 H 6.295527 7.319421 9.048562 9.453962 10.879262 33 H 5.003087 6.456275 8.792590 8.603297 9.779585 34 H 2.953563 3.063188 4.299884 4.663544 5.987650 35 H 4.923058 5.324888 6.754099 6.299621 6.963286 36 H 1.085130 2.130241 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220317 6.865127 5.070743 4.653155 3.404466 40 H 6.953940 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744545 4.035296 2.679158 2.147676 42 H 2.758849 4.154231 6.485961 6.219220 7.372971 43 H 3.082866 4.119967 6.095539 6.159757 7.451680 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912895 13.228053 13.598470 12.713144 11.340790 33 H 11.050931 12.175550 12.169844 11.034577 9.786470 34 H 6.960826 8.219513 8.620903 7.867438 6.542234 35 H 8.144885 8.962727 8.750760 7.671006 6.703758 36 H 6.255099 7.325347 7.327834 6.258810 4.971141 37 H 2.922570 4.252545 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144488 1.083308 42 H 8.613427 9.736017 9.783828 8.717444 7.449354 43 H 8.518326 9.747080 10.032146 9.150826 7.832905 31 32 33 34 35 31 C 0.000000 32 H 15.005945 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007322 5.504140 6.080869 0.000000 35 H 9.852647 7.880539 6.996282 4.191200 0.000000 36 H 8.645968 6.865236 4.864266 3.963091 5.178138 37 H 6.621978 9.745319 9.770935 5.004969 7.557749 38 H 4.582941 11.781757 11.257397 6.905416 8.589126 39 H 2.675683 14.045633 13.147823 9.024867 9.916973 40 H 2.676306 13.174990 11.220806 8.448557 7.758158 41 H 4.595894 10.705858 8.914695 6.105175 5.945723 42 H 11.092684 5.195691 2.573310 4.785261 6.272276 43 H 11.397113 4.810916 3.530601 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591439 2.279734 0.000000 39 H 8.314091 4.705927 2.453800 0.000000 40 H 6.590642 6.321163 4.956566 4.303186 0.000000 41 H 4.194738 4.776285 4.296264 4.955353 2.475341 42 H 2.491783 7.491342 8.824381 10.690129 8.997686 43 H 3.227625 6.971417 8.518987 10.597363 9.609556 41 42 43 41 H 0.000000 42 H 6.657687 0.000000 43 H 7.235438 1.775805 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): 0.3258610 0.0643691 0.0619615 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 2863.8724427507 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 = 2863.8382947744 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000015 -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 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2678 2475. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001304 -0.000000293 -0.000000108 2 9 -0.000000213 -0.000001642 0.000000054 3 9 -0.000001254 0.000001133 0.000000080 4 8 0.000001057 0.000000605 -0.000000141 5 1 0.000001198 0.000000785 -0.000000082 6 7 -0.000000025 0.000002080 -0.000000073 7 7 0.000001002 0.000001415 -0.000000099 8 7 0.000000290 0.000001741 0.000000001 9 7 0.000000063 -0.000000127 0.000000073 10 7 -0.000000963 -0.000001978 0.000000055 11 6 0.000000726 0.000001590 -0.000000050 12 6 -0.000000327 0.000002115 -0.000000015 13 6 0.000000245 0.000001689 -0.000000062 14 6 0.000000412 0.000000954 -0.000000042 15 6 -0.000000238 0.000000165 0.000000047 16 6 -0.000000019 -0.000000450 -0.000000045 17 6 -0.000000549 -0.000001072 0.000000020 18 6 -0.000001303 -0.000000723 0.000000077 19 6 -0.000001465 -0.000000246 0.000000206 20 6 -0.000000954 0.000000519 0.000000081 21 6 0.000000020 0.000000650 -0.000000024 22 6 0.000000394 0.000000046 -0.000000061 23 6 0.000001173 -0.000000678 -0.000000119 24 6 0.000000501 -0.000000605 -0.000000020 25 6 0.000000184 -0.000000884 -0.000000022 26 6 0.000000668 -0.000001230 -0.000000092 27 6 0.000000365 -0.000001687 -0.000000035 28 6 -0.000000397 -0.000001470 -0.000000031 29 6 -0.000000855 -0.000000980 -0.000000067 30 6 -0.000000590 -0.000000832 0.000000043 31 6 -0.000000840 -0.000001605 0.000000345 32 1 0.000001067 0.000001434 -0.000000096 33 1 -0.000000738 0.000002385 0.000000061 34 1 0.000000606 -0.000000650 -0.000000068 35 1 -0.000001638 -0.000001365 0.000000218 36 1 -0.000000409 0.000000902 0.000000050 37 1 0.000001650 -0.000001039 -0.000000163 38 1 0.000001275 -0.000001260 -0.000000074 39 1 0.000000738 -0.000001784 -0.000000019 40 1 -0.000001524 -0.000001002 0.000000144 41 1 -0.000000988 -0.000000530 0.000000094 42 1 -0.000000302 0.000001885 0.000000026 43 1 0.000000654 0.000002041 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000247 RMS 0.000000058 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 25 68 DE= -5.91D-12 DEPred=-8.70D-12 R= 6.80D-01 Trust test= 6.80D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 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 --- 0.00159 0.00202 0.00359 0.00851 0.01082 Eigenvalues --- 0.01212 0.01455 0.01533 0.01580 0.01807 Eigenvalues --- 0.01864 0.01914 0.01961 0.02023 0.02099 Eigenvalues --- 0.02114 0.02131 0.02152 0.02164 0.02198 Eigenvalues --- 0.02208 0.02213 0.02234 0.02255 0.02408 Eigenvalues --- 0.02468 0.02507 0.02557 0.02601 0.02744 Eigenvalues --- 0.02856 0.03535 0.04781 0.05263 0.05463 Eigenvalues --- 0.05701 0.05862 0.06590 0.06961 0.07452 Eigenvalues --- 0.07808 0.08268 0.09225 0.10024 0.12239 Eigenvalues --- 0.13055 0.14332 0.15547 0.15866 0.15966 Eigenvalues --- 0.15999 0.16005 0.16011 0.16039 0.16128 Eigenvalues --- 0.16558 0.17468 0.18066 0.19917 0.21020 Eigenvalues --- 0.21952 0.22216 0.22812 0.22951 0.23846 Eigenvalues --- 0.24053 0.24340 0.24549 0.24762 0.24845 Eigenvalues --- 0.24995 0.25115 0.26000 0.26519 0.27834 Eigenvalues --- 0.28185 0.29790 0.30506 0.31067 0.32055 Eigenvalues --- 0.32259 0.33217 0.34396 0.34768 0.34974 Eigenvalues --- 0.35037 0.35169 0.35260 0.35347 0.35411 Eigenvalues --- 0.35429 0.35488 0.35559 0.35744 0.35783 Eigenvalues --- 0.35981 0.36152 0.36580 0.39950 0.40383 Eigenvalues --- 0.42080 0.42544 0.43394 0.45846 0.46391 Eigenvalues --- 0.46653 0.47795 0.48233 0.48566 0.49025 Eigenvalues --- 0.50366 0.51313 0.51480 0.52719 0.53480 Eigenvalues --- 0.54469 0.56721 0.57082 0.58270 0.60486 Eigenvalues --- 0.64769 0.67704 1.28418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.92705805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58168 0.41832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99795 -0.00000 -0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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-0.00000 -0.00162 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 -3.13890 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 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.188994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726932 5.241225 7.313455 2 9 0 -1.081507 8.017201 3.886912 3 9 0 3.942229 9.708330 4.065597 4 8 0 3.113870 5.632786 4.849591 5 1 0 3.282225 5.418405 3.910330 6 7 0 5.206596 7.486681 0.927441 7 7 0 4.349703 6.049015 2.434255 8 7 0 4.957412 7.084172 3.062050 9 7 0 2.067097 7.504718 8.473851 10 7 0 -0.540282 9.410983 15.373974 11 6 0 4.523242 6.339396 1.157380 12 6 0 5.457249 7.928539 2.149199 13 6 0 4.960819 7.154159 4.513300 14 6 0 3.562569 6.916584 5.053937 15 6 0 2.450205 8.030543 4.955523 16 6 0 1.092330 7.559636 4.617171 17 6 0 0.152966 8.435593 4.211311 18 6 0 0.395518 9.854181 4.353812 19 6 0 1.685222 10.264605 4.333248 20 6 0 2.693366 9.394644 4.472604 21 6 0 3.119378 7.537981 6.306971 22 6 0 2.338094 6.871791 7.369178 23 6 0 1.066698 5.465529 8.879425 24 6 0 1.345889 6.720252 9.346060 25 6 0 0.942435 7.281841 10.649985 26 6 0 0.409295 6.470502 11.659544 27 6 0 0.024211 7.012944 12.874884 28 6 0 0.174665 8.386435 13.099318 29 6 0 0.712822 9.206874 12.101847 30 6 0 1.092297 8.653144 10.889227 31 6 0 -0.220639 8.953026 14.357314 32 1 0 4.143913 5.700305 0.373420 33 1 0 5.982940 8.833406 2.414332 34 1 0 0.856068 6.508066 4.713152 35 1 0 -0.443269 10.491864 4.628125 36 1 0 3.765231 8.310260 6.711899 37 1 0 0.508586 4.673558 9.356817 38 1 0 0.301117 5.402507 11.506885 39 1 0 -0.386284 6.377525 13.651170 40 1 0 0.830002 10.270096 12.277867 41 1 0 1.509421 9.282306 10.112233 42 1 0 5.360588 8.120253 4.807241 43 1 0 5.603781 6.364134 4.909162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228247 0.000000 3 F 5.950727 5.303750 0.000000 4 O 2.854390 4.920709 4.232125 0.000000 5 H 3.745876 5.079020 4.343175 0.978015 0.000000 6 N 7.611262 6.969947 4.047514 4.816606 4.108357 7 N 5.598039 5.956677 4.027145 2.744882 1.927686 8 N 5.648619 6.165994 2.987291 2.949656 2.510102 9 N 2.566249 5.587160 5.273019 4.211309 5.162845 10 N 9.354095 11.583960 12.168020 11.763937 12.726640 11 C 6.850007 6.455896 4.488321 4.014730 3.157069 12 C 6.914222 6.766301 3.022502 4.249003 3.759400 13 C 4.685959 6.135708 2.785993 2.416379 2.488793 14 C 3.358841 4.913323 2.985766 1.375219 1.905511 15 C 3.723340 3.689864 2.415176 2.490164 2.933932 16 C 3.612160 2.338420 3.611516 2.802391 3.143268 17 C 4.722780 1.343208 3.999951 4.126752 4.357324 18 C 5.640169 2.402934 3.561391 5.045336 5.310919 19 C 5.841038 3.592329 2.339906 4.874566 5.120052 20 C 5.123995 4.060794 1.350449 3.804014 4.058742 21 C 2.868275 4.871732 3.226648 2.398699 3.203593 22 C 1.742231 5.013164 4.640350 2.912951 3.868765 23 C 1.714200 6.004248 7.031570 4.523101 5.440835 24 C 2.542478 6.113642 6.599461 4.952431 5.915349 25 C 3.988982 7.097623 7.631565 6.409297 7.373599 26 C 4.704868 8.064030 8.979599 7.375090 8.331324 27 C 6.080110 9.111245 10.010969 8.709544 9.670596 28 C 6.765950 9.304984 9.876743 9.180387 10.144142 29 C 6.299483 8.492355 8.675359 8.434118 9.383778 30 C 4.982981 7.359502 7.469770 7.048867 7.997770 31 C 8.196733 10.547330 11.127416 10.608474 11.571649 32 H 7.363195 6.709519 5.453175 4.593654 3.651262 33 H 7.417464 7.262306 2.767068 4.940245 4.603705 34 H 3.020739 2.591208 4.492817 2.425366 2.778150 35 H 6.284106 2.660959 4.490319 6.026021 6.335182 36 H 3.733029 5.617589 2.998140 3.325857 4.055232 37 H 2.445800 6.605165 8.070678 5.293647 6.157279 38 H 4.432134 8.173877 9.336518 7.230779 8.160570 39 H 6.776687 9.925351 11.032384 9.501237 10.452838 40 H 7.123160 8.895928 8.800166 9.049861 9.978375 41 H 4.920447 6.860614 6.531604 6.602170 7.519053 42 H 5.270044 6.508319 2.254721 3.352167 3.524773 43 H 4.698032 6.962090 3.828316 2.595780 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618616 6.149664 0.000000 10 N 15.666264 14.235557 13.682914 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400827 12 C 1.323162 2.200120 1.340183 7.188461 14.596667 13 C 3.609621 2.432537 1.452941 4.917569 12.381825 14 C 4.478371 2.869667 2.437476 3.778644 11.382379 15 C 4.911102 3.727109 3.281303 3.577974 10.926698 16 C 5.526899 4.202091 4.193248 3.978338 11.036382 17 C 6.101100 5.144539 5.121508 4.764418 11.226621 18 C 6.363297 5.813739 5.491127 5.028805 11.068700 19 C 5.631737 5.336369 4.736911 4.990731 11.295094 20 C 4.746033 4.253417 3.529001 4.469230 11.370867 21 C 5.770481 4.327661 3.756837 2.409102 9.955490 22 C 7.078303 5.392309 5.045521 1.301668 8.877460 23 C 9.190095 7.256637 7.183280 2.307289 7.767120 24 C 9.293310 7.566142 7.257018 1.377054 6.865378 25 C 10.618517 8.979285 8.586960 2.459695 5.389598 26 C 11.799354 10.040439 9.745710 3.737185 4.831677 27 C 13.031613 11.342212 10.983317 4.876916 3.509229 28 C 13.201684 11.689227 11.194521 5.074807 2.595170 29 C 12.166364 10.800987 10.209816 4.230100 3.509806 30 C 10.840907 9.427552 8.869357 2.846605 4.832451 31 C 14.559070 13.095061 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147056 33 H 2.151098 3.228110 2.128630 7.336008 14.520273 34 H 5.849477 4.196377 4.458594 4.074649 11.136869 35 H 7.392372 6.893806 6.575129 5.478558 10.800508 36 H 6.017954 4.873713 4.030631 2.576243 9.735531 37 H 10.051832 8.035416 8.076336 3.350232 7.729780 38 H 11.846187 9.955984 9.788989 4.091121 5.632957 39 H 13.942876 12.180175 11.882083 5.839030 3.491938 40 H 12.479349 11.273975 10.588527 4.862947 3.493083 41 H 10.062493 8.801858 8.150184 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171363 43 H 4.155956 2.792343 2.085203 5.149376 12.511797 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054529 3.612668 1.517839 0.000000 15 C 4.645790 4.114386 2.695700 1.577322 0.000000 16 C 5.022977 5.027871 3.891068 2.589664 1.476503 17 C 5.728862 5.713565 4.984850 3.826591 2.448515 18 C 6.293569 5.847182 5.306368 4.376055 2.812374 19 C 5.792044 4.945246 4.520712 3.905518 2.442019 20 C 4.865563 3.897014 3.187911 2.689655 1.467348 21 C 5.470442 4.785942 2.599131 1.467190 1.586450 22 C 6.606418 6.172036 3.887732 2.619482 2.679740 23 C 8.505370 8.404718 6.089228 4.792628 4.887780 24 C 8.791764 8.376040 6.050749 4.834722 4.713087 25 C 10.189207 9.647027 7.336390 6.189852 5.938082 26 C 11.279948 10.865283 8.500151 7.333224 7.179341 27 C 12.569601 12.058048 9.711134 8.584665 8.344892 28 C 12.872855 12.166366 9.906840 8.852486 8.463222 29 C 11.938304 11.099502 8.935612 7.939743 7.447966 30 C 10.575144 9.796221 7.606896 6.570273 6.118855 31 C 14.267927 13.502816 11.268897 10.247564 9.817232 32 H 1.080241 3.137399 4.463142 4.870785 5.412424 33 H 3.151307 1.079551 2.875808 4.062009 4.425207 34 H 5.110786 5.455498 4.160091 2.758290 2.217646 35 H 7.345428 6.894333 6.352766 5.386156 3.812805 36 H 5.942354 4.881277 2.756781 2.175371 2.211875 37 H 9.280261 9.329197 7.031032 5.733476 5.866056 38 H 11.216789 10.978744 8.584366 7.387153 7.378719 39 H 13.423848 12.994147 10.615806 9.476098 9.294751 40 H 12.359437 11.379113 9.330660 8.420102 7.826709 41 H 9.896122 8.990436 6.912974 5.949656 5.389215 42 H 4.146576 2.666699 1.086073 2.177740 2.915539 43 H 3.904363 3.175883 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741270 4.074190 3.658807 2.644539 22 C 3.098162 4.146371 4.664835 4.599381 3.857609 23 C 4.748973 5.607804 6.339709 6.639384 6.124056 24 C 4.809496 5.543564 5.970532 6.148648 5.720021 25 C 6.041067 6.588697 6.823331 7.024940 6.759419 26 C 7.158755 7.707365 8.051286 8.348522 8.088245 27 C 8.344434 8.780547 8.989948 9.289338 9.132097 28 C 8.571612 8.888169 8.870565 9.091385 9.043259 29 C 7.673187 7.947885 7.781500 7.900348 7.884362 30 C 6.366668 6.747165 6.681291 6.777111 6.654795 31 C 9.926520 10.166056 10.062891 10.287586 10.314744 32 H 5.547855 6.175667 6.866489 6.523668 5.705746 33 H 5.512990 6.113590 6.001904 4.919446 3.920812 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395124 4.393090 3.715358 2.709101 37 H 5.579825 6.384011 7.202895 7.607925 7.135647 38 H 7.262740 7.902339 8.425720 8.775922 8.434520 39 H 9.230213 9.676640 9.956868 10.306512 10.140677 40 H 8.130294 8.300187 7.946849 7.990520 8.072216 41 H 5.773843 6.113737 5.892982 5.864510 5.763659 42 H 4.309112 5.251086 5.278639 4.281499 2.974917 43 H 4.676288 5.872761 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295535 7.319426 9.048563 9.453968 10.879270 33 H 5.003074 6.456263 8.792579 8.603285 9.779572 34 H 2.953567 3.063197 4.299892 4.663559 5.987669 35 H 4.923048 5.324874 6.754080 6.299608 6.963277 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035294 2.679157 2.147676 42 H 2.758850 4.154232 6.485964 6.219219 7.372969 43 H 3.082863 4.119964 6.095539 6.159750 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598482 12.713160 11.340804 33 H 11.050918 12.175536 12.169830 11.034563 9.786456 34 H 6.960847 8.219535 8.620926 7.867459 6.542253 35 H 8.144881 8.962726 8.750759 7.671002 6.703750 36 H 6.255094 7.325342 7.327829 6.258806 4.971138 37 H 2.922572 4.252546 5.282356 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736011 9.783823 8.717440 7.449351 43 H 8.518313 9.747065 10.032131 9.150812 7.832894 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007346 5.504151 6.080838 0.000000 35 H 9.852649 7.880596 6.996251 4.191200 0.000000 36 H 8.645962 6.865245 4.864257 3.963095 5.178126 37 H 6.621978 9.745318 9.770925 5.004976 7.557728 38 H 4.582942 11.781758 11.257384 6.905436 8.589121 39 H 2.675683 14.045639 13.147809 9.024890 9.916974 40 H 2.676306 13.175009 11.220792 8.448578 7.758154 41 H 4.595894 10.705875 8.914682 6.105191 5.945710 42 H 11.092677 5.195692 2.573310 4.785258 6.272271 43 H 11.397095 4.810909 3.530615 4.753936 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591433 2.279738 0.000000 39 H 8.314085 4.705929 2.453801 0.000000 40 H 6.590639 6.321162 4.956566 4.303187 0.000000 41 H 4.194737 4.776283 4.296264 4.955353 2.475341 42 H 2.491784 7.491346 8.824376 10.690122 8.997682 43 H 3.227620 6.971419 8.518974 10.597346 9.609543 41 42 43 41 H 0.000000 42 H 6.657686 0.000000 43 H 7.235430 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8718926772 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 = 2863.8377447148 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000030 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 3.89D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3200 1150. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001357 -0.000000252 -0.000000091 2 9 -0.000000245 -0.000001671 0.000000048 3 9 -0.000001181 0.000001202 0.000000126 4 8 0.000001111 0.000000614 -0.000000131 5 1 0.000001186 0.000000764 -0.000000110 6 7 0.000000122 0.000001922 0.000000039 7 7 0.000000573 0.000001604 -0.000000114 8 7 0.000000307 0.000001763 0.000000014 9 7 0.000000009 -0.000000118 -0.000000110 10 7 -0.000001064 -0.000001914 0.000000172 11 6 0.000000622 0.000001691 -0.000000137 12 6 -0.000000036 0.000002006 -0.000000051 13 6 0.000000297 0.000001684 0.000000004 14 6 0.000000364 0.000000901 0.000000009 15 6 -0.000000262 0.000000313 0.000000005 16 6 0.000000035 -0.000000453 0.000000018 17 6 -0.000000501 -0.000000974 0.000000056 18 6 -0.000001223 -0.000000980 0.000000141 19 6 -0.000001399 -0.000000062 0.000000081 20 6 -0.000001189 0.000000348 0.000000075 21 6 0.000000004 0.000000582 -0.000000028 22 6 0.000000443 0.000000066 0.000000006 23 6 0.000001249 -0.000000741 -0.000000102 24 6 0.000000482 -0.000000603 -0.000000036 25 6 0.000000216 -0.000000856 -0.000000021 26 6 0.000000622 -0.000001235 -0.000000008 27 6 0.000000321 -0.000001308 0.000000008 28 6 -0.000000483 -0.000001403 0.000000154 29 6 -0.000000938 -0.000001187 0.000000242 30 6 -0.000000565 -0.000000789 0.000000088 31 6 -0.000000593 -0.000001863 -0.000000243 32 1 0.000000969 0.000001481 -0.000000106 33 1 -0.000000657 0.000002338 0.000000068 34 1 0.000000583 -0.000000631 -0.000000010 35 1 -0.000001671 -0.000001327 0.000000118 36 1 -0.000000415 0.000000908 0.000000040 37 1 0.000001638 -0.000001069 -0.000000131 38 1 0.000001222 -0.000001309 -0.000000131 39 1 0.000000683 -0.000001773 -0.000000096 40 1 -0.000001473 -0.000001047 0.000000128 41 1 -0.000000905 -0.000000534 0.000000083 42 1 -0.000000303 0.000001903 0.000000020 43 1 0.000000690 0.000002010 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 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 0.000000494 RMS 0.000000099 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 25 69 DE= 4.55D-13 DEPred=-2.19D-11 R=-2.08D-02 Trust test=-2.08D-02 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 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 --- 0.00081 0.00178 0.00275 0.00941 0.01089 Eigenvalues --- 0.01221 0.01477 0.01537 0.01602 0.01805 Eigenvalues --- 0.01868 0.01925 0.01973 0.02029 0.02101 Eigenvalues --- 0.02127 0.02152 0.02166 0.02191 0.02200 Eigenvalues --- 0.02210 0.02225 0.02227 0.02258 0.02420 Eigenvalues --- 0.02490 0.02510 0.02555 0.02633 0.02773 Eigenvalues --- 0.02824 0.03550 0.04896 0.05410 0.05476 Eigenvalues --- 0.05797 0.05909 0.06619 0.06999 0.07452 Eigenvalues --- 0.07827 0.08316 0.09216 0.09995 0.12410 Eigenvalues --- 0.12973 0.14538 0.15623 0.15862 0.15966 Eigenvalues --- 0.15999 0.16005 0.16010 0.16043 0.16138 Eigenvalues --- 0.16598 0.17563 0.18191 0.20088 0.21042 Eigenvalues --- 0.21986 0.22233 0.22906 0.22959 0.23867 Eigenvalues --- 0.24130 0.24362 0.24585 0.24807 0.24891 Eigenvalues --- 0.24997 0.25118 0.26000 0.26558 0.27869 Eigenvalues --- 0.28254 0.29722 0.30578 0.31178 0.32294 Eigenvalues --- 0.32383 0.33225 0.34399 0.34791 0.34976 Eigenvalues --- 0.35059 0.35179 0.35265 0.35341 0.35414 Eigenvalues --- 0.35428 0.35490 0.35566 0.35748 0.35791 Eigenvalues --- 0.35982 0.36155 0.36605 0.40280 0.41359 Eigenvalues --- 0.42055 0.42557 0.44340 0.45856 0.46599 Eigenvalues --- 0.46695 0.47795 0.48267 0.48768 0.49123 Eigenvalues --- 0.50355 0.51345 0.51690 0.52768 0.53578 Eigenvalues --- 0.54469 0.56734 0.57260 0.58380 0.60569 Eigenvalues --- 0.64843 0.67895 1.28414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.97940007D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49411 0.50589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 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 0.000138 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.902689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726973 5.241207 7.313473 2 9 0 -1.081503 8.017217 3.886952 3 9 0 3.942245 9.708319 4.065603 4 8 0 3.113868 5.632780 4.849588 5 1 0 3.282202 5.418410 3.910321 6 7 0 5.206589 7.486689 0.927431 7 7 0 4.349651 6.049040 2.434236 8 7 0 4.957400 7.084171 3.062037 9 7 0 2.067109 7.504713 8.473853 10 7 0 -0.540340 9.411000 15.373943 11 6 0 4.523196 6.339426 1.157362 12 6 0 5.457262 7.928528 2.149191 13 6 0 4.960822 7.154144 4.513288 14 6 0 3.562575 6.916575 5.053937 15 6 0 2.450216 8.030542 4.955537 16 6 0 1.092336 7.559641 4.617196 17 6 0 0.152974 8.435602 4.211340 18 6 0 0.395535 9.854189 4.353833 19 6 0 1.685242 10.264607 4.333261 20 6 0 2.693381 9.394641 4.472615 21 6 0 3.119398 7.537970 6.306976 22 6 0 2.338117 6.871781 7.369186 23 6 0 1.066734 5.465514 8.879439 24 6 0 1.345907 6.720244 9.346065 25 6 0 0.942439 7.281838 10.649984 26 6 0 0.409316 6.470499 11.659551 27 6 0 0.024217 7.012946 12.874884 28 6 0 0.174638 8.386443 13.099302 29 6 0 0.712779 9.206882 12.101824 30 6 0 1.092270 8.653148 10.889211 31 6 0 -0.220683 8.953039 14.357290 32 1 0 4.143840 5.700355 0.373399 33 1 0 5.982986 8.833374 2.414329 34 1 0 0.856068 6.508073 4.713185 35 1 0 -0.443247 10.491879 4.628147 36 1 0 3.765260 8.310243 6.711902 37 1 0 0.508629 4.673540 9.356835 38 1 0 0.301164 5.402500 11.506904 39 1 0 -0.386266 6.377526 13.651176 40 1 0 0.829934 10.270109 12.277832 41 1 0 1.509382 9.282310 10.112210 42 1 0 5.360600 8.120233 4.807233 43 1 0 5.603781 6.364111 4.909137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228271 0.000000 3 F 5.950728 5.303752 0.000000 4 O 2.854388 4.920706 4.232122 0.000000 5 H 3.745874 5.079003 4.343166 0.978015 0.000000 6 N 7.611271 6.969959 4.047510 4.816615 4.108367 7 N 5.598034 5.956639 4.027115 2.744879 1.927685 8 N 5.648617 6.165988 2.987279 2.949658 2.510106 9 N 2.566249 5.587136 5.273015 4.211310 5.162842 10 N 9.354094 11.583888 12.168012 11.763938 12.726635 11 C 6.850010 6.455873 4.488297 4.014734 3.157074 12 C 6.914228 6.766324 3.022510 4.249012 3.759410 13 C 4.685951 6.135706 2.785988 2.416378 2.488796 14 C 3.358838 4.913322 2.985764 1.375218 1.905509 15 C 3.723349 3.689863 2.415175 2.490165 2.933924 16 C 3.612175 2.338420 3.611516 2.802390 3.143256 17 C 4.722802 1.343208 3.999952 4.126750 4.357308 18 C 5.640194 2.402934 3.561390 5.045334 5.310903 19 C 5.841057 3.592330 2.339906 4.874565 5.120038 20 C 5.124005 4.060795 1.350449 3.804012 4.058731 21 C 2.868275 4.871732 3.226646 2.398699 3.203591 22 C 1.742231 5.013161 4.640348 2.912951 3.868763 23 C 1.714200 6.004252 7.031569 4.523100 5.440832 24 C 2.542478 6.113623 6.599458 4.952430 5.915346 25 C 3.988982 7.097586 7.631560 6.409297 7.373595 26 C 4.704868 8.064005 8.979594 7.375091 8.331322 27 C 6.080110 9.111207 10.010964 8.709545 9.670594 28 C 6.765950 9.304924 9.876737 9.180387 10.144138 29 C 6.299482 8.492284 8.675352 8.434118 9.383772 30 C 4.982980 7.359439 7.469763 7.048867 7.997764 31 C 8.196732 10.547263 11.127409 10.608475 11.571645 32 H 7.363198 6.709480 5.453145 4.593657 3.651265 33 H 7.417473 7.262351 2.767103 4.940256 4.603717 34 H 3.020748 2.591208 4.492819 2.425366 2.778144 35 H 6.284137 2.660957 4.490318 6.026022 6.335166 36 H 3.733025 5.617590 2.998139 3.325858 4.055231 37 H 2.445800 6.605174 8.070678 5.293645 6.157276 38 H 4.432134 8.173872 9.336514 7.230780 8.160570 39 H 6.776687 9.925322 11.032379 9.501238 10.452837 40 H 7.123159 8.895841 8.800158 9.049860 9.978368 41 H 4.920446 6.860539 6.531597 6.602169 7.519046 42 H 5.270035 6.508320 2.254721 3.352167 3.524775 43 H 4.698018 6.962086 3.828312 2.595777 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618607 6.149666 0.000000 10 N 15.666266 14.235548 13.682921 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805210 15.400816 12 C 1.323162 2.200120 1.340183 7.188471 14.596679 13 C 3.609621 2.432538 1.452941 4.917575 12.381842 14 C 4.478377 2.869658 2.437476 3.778644 11.382382 15 C 4.911111 3.727085 3.281300 3.577962 10.926677 16 C 5.526914 4.202063 4.193246 3.978317 11.036338 17 C 6.101108 5.144500 5.121500 4.764398 11.226567 18 C 6.363296 5.813695 5.491115 5.028794 11.068654 19 C 5.631732 5.336327 4.736898 4.990726 11.295066 20 C 4.746033 4.253382 3.528991 4.469223 11.370848 21 C 5.770486 4.327649 3.756836 2.409102 9.955492 22 C 7.078309 5.392300 5.045521 1.301668 8.877460 23 C 9.190103 7.256631 7.183279 2.307289 7.767119 24 C 9.293316 7.566133 7.257020 1.377054 6.865378 25 C 10.618521 8.979276 8.586962 2.459695 5.389597 26 C 11.799360 10.040434 9.745712 3.737185 4.831677 27 C 13.031617 11.342205 10.983320 4.876916 3.509229 28 C 13.201687 11.689218 11.194526 5.074807 2.595170 29 C 12.166366 10.800975 10.209821 4.230102 3.509806 30 C 10.840909 9.427540 8.869361 2.846606 4.832451 31 C 14.559072 13.095051 12.565347 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554875 16.147036 33 H 2.151098 3.228110 2.128630 7.336025 14.520297 34 H 5.849501 4.196361 4.458598 4.074621 11.136818 35 H 7.392369 6.893760 6.575116 5.478549 10.800456 36 H 6.017955 4.873702 4.030628 2.576250 9.735544 37 H 10.051840 8.035410 8.076334 3.350232 7.729778 38 H 11.846193 9.955981 9.788990 4.091119 5.632957 39 H 13.942882 12.180170 11.882086 5.839029 3.491938 40 H 12.479349 11.273961 10.588534 4.862949 3.493083 41 H 10.062494 8.801844 8.150189 2.480953 5.648341 42 H 3.934205 3.308016 2.069228 4.966896 12.171382 43 H 4.155951 2.792355 2.085204 5.149390 12.511831 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612677 1.517839 0.000000 15 C 4.645778 4.114404 2.695700 1.577323 0.000000 16 C 5.022965 5.027893 3.891068 2.589664 1.476502 17 C 5.728837 5.713585 4.984848 3.826590 2.448514 18 C 6.293534 5.847196 5.306365 4.376055 2.812374 19 C 5.792009 4.945257 4.520710 3.905518 2.442020 20 C 4.865538 3.897027 3.187909 2.689654 1.467348 21 C 5.470437 4.785951 2.599131 1.467190 1.586449 22 C 6.606415 6.172044 3.887732 2.619481 2.679738 23 C 8.505370 8.404726 6.089225 4.792627 4.887780 24 C 8.791760 8.376049 6.050753 4.834721 4.713079 25 C 10.189201 9.647037 7.336398 6.189853 5.938070 26 C 11.279945 10.865292 8.500156 7.333224 7.179332 27 C 12.569596 12.058058 9.711143 8.584665 8.344880 28 C 12.872846 12.166377 9.906854 8.852487 8.463204 29 C 11.938292 11.099514 8.935630 7.939746 7.447944 30 C 10.575133 9.796233 7.606911 6.570275 6.118835 31 C 14.267917 13.502828 11.268912 10.247566 9.817212 32 H 1.080241 3.137399 4.463143 4.870780 5.412405 33 H 3.151307 1.079551 2.875806 4.062024 4.425240 34 H 5.110787 5.455524 4.160092 2.758290 2.217645 35 H 7.345391 6.894346 6.352765 5.386158 3.812806 36 H 5.942348 4.881282 2.756780 2.175371 2.211875 37 H 9.280262 9.329204 7.031028 5.733474 5.866058 38 H 11.216791 10.978750 8.584366 7.387152 7.378715 39 H 13.423846 12.994156 10.615812 9.476098 9.294741 40 H 12.359421 11.379127 9.330681 8.420106 7.826683 41 H 9.896108 8.990449 6.912992 5.949659 5.389190 42 H 4.146574 2.666699 1.086073 2.177740 2.915541 43 H 3.904368 3.175873 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639092 3.741271 4.074195 3.658812 2.644541 22 C 3.098156 4.146370 4.664841 4.599387 3.857611 23 C 4.748972 5.607810 6.339722 6.639396 6.124060 24 C 4.809479 5.543550 5.970527 6.148647 5.720018 25 C 6.041040 6.588670 6.823314 7.024931 6.759410 26 C 7.158736 7.707347 8.051277 8.348519 8.088239 27 C 8.344408 8.780520 8.989930 9.289328 9.132088 28 C 8.571574 8.888125 8.870530 9.091364 9.043244 29 C 7.673142 7.947830 7.781453 7.900318 7.884343 30 C 6.366626 6.747116 6.681250 6.777086 6.654778 31 C 9.926479 10.166005 10.062849 10.287561 10.314727 32 H 5.547832 6.175628 6.866439 6.523620 5.705712 33 H 5.513028 6.113633 6.001945 4.919485 3.920849 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395126 4.393097 3.715367 2.709105 37 H 5.579827 6.384021 7.202912 7.607939 7.135653 38 H 7.262732 7.902337 8.425726 8.775928 8.434519 39 H 9.230192 9.676619 9.956855 10.306506 10.140670 40 H 8.130241 8.300120 7.946788 7.990481 8.072193 41 H 5.773794 6.113676 5.892929 5.864477 5.763637 42 H 4.309114 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872758 6.294031 5.558818 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864820 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028401 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521982 4.950443 3.765425 2.422061 30 C 5.133200 4.137146 3.768401 2.486312 1.400061 31 C 8.829842 7.727399 6.620205 5.705432 4.229643 32 H 6.295526 7.319420 9.048561 9.453959 10.879258 33 H 5.003090 6.456278 8.792591 8.603301 9.779590 34 H 2.953561 3.063184 4.299881 4.663533 5.987633 35 H 4.923056 5.324884 6.754100 6.299607 6.963261 36 H 1.085130 2.130242 4.480261 3.914100 4.953223 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288237 4.840317 2.737451 2.738094 2.162743 39 H 8.220315 6.865125 5.070744 4.653155 3.404466 40 H 6.953945 6.157764 5.889760 4.632821 3.404748 41 H 4.484939 3.744548 4.035293 2.679158 2.147676 42 H 2.758849 4.154232 6.485960 6.219223 7.372977 43 H 3.082865 4.119967 6.095537 6.159761 7.451688 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912893 13.228050 13.598465 12.713138 11.340784 33 H 11.050932 12.175553 12.169852 11.034588 9.786481 34 H 6.960819 8.219501 8.620880 7.867407 6.542204 35 H 8.144876 8.962709 8.750720 7.670949 6.703705 36 H 6.255098 7.325348 7.327840 6.258822 4.971153 37 H 2.922572 4.252546 5.282354 5.303568 4.304195 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613426 9.736019 9.783837 8.717460 7.449369 43 H 8.518326 9.747084 10.032159 9.150846 7.832924 31 32 33 34 35 31 C 0.000000 32 H 15.005940 0.000000 33 H 13.458608 4.166973 0.000000 34 H 10.007298 5.504144 6.080876 0.000000 35 H 9.852603 7.880543 6.996292 4.191200 0.000000 36 H 8.645975 6.865236 4.864269 3.963090 5.178137 37 H 6.621975 9.745318 9.770936 5.004968 7.557752 38 H 4.582941 11.781758 11.257394 6.905420 8.589133 39 H 2.675683 14.045632 13.147824 9.024861 9.916964 40 H 2.676306 13.174982 11.220821 8.448519 7.758083 41 H 4.595894 10.705850 8.914710 6.105136 5.945651 42 H 11.092694 5.195691 2.573310 4.785260 6.272274 43 H 11.397127 4.810917 3.530598 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591432 2.279741 0.000000 39 H 8.314089 4.705929 2.453801 0.000000 40 H 6.590659 6.321159 4.956566 4.303187 0.000000 41 H 4.194758 4.776281 4.296264 4.955353 2.475341 42 H 2.491782 7.491341 8.824373 10.690127 8.997708 43 H 3.227623 6.971414 8.518977 10.597362 9.609583 41 42 43 41 H 0.000000 42 H 6.657709 0.000000 43 H 7.235465 1.775805 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): 0.3258616 0.0643692 0.0619615 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 2863.8728185151 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 = 2863.8386705292 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000025 -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 2.89D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1911 73. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 -0.000000283 -0.000000114 2 9 -0.000000197 -0.000001635 0.000000056 3 9 -0.000001114 0.000001253 0.000000083 4 8 0.000001030 0.000000673 0.000000009 5 1 0.000001205 0.000000645 -0.000000265 6 7 -0.000000063 0.000001961 -0.000000000 7 7 0.000000994 0.000001538 -0.000000178 8 7 0.000000358 0.000001793 0.000000300 9 7 0.000000068 -0.000000180 0.000000008 10 7 -0.000000930 -0.000002009 0.000000084 11 6 0.000000698 0.000001590 -0.000000222 12 6 -0.000000292 0.000002056 -0.000000077 13 6 0.000000220 0.000001661 -0.000000044 14 6 0.000000400 0.000001192 -0.000000006 15 6 -0.000000384 -0.000000033 -0.000000012 16 6 0.000000028 -0.000000464 0.000000005 17 6 -0.000000515 -0.000001000 -0.000000017 18 6 -0.000001261 -0.000000814 0.000000123 19 6 -0.000001560 -0.000000220 0.000000179 20 6 -0.000001063 0.000000500 0.000000092 21 6 0.000000026 0.000000577 0.000000045 22 6 0.000000399 0.000000109 -0.000000064 23 6 0.000001111 -0.000000655 -0.000000167 24 6 0.000000564 -0.000000583 0.000000013 25 6 0.000000184 -0.000000917 -0.000000002 26 6 0.000000637 -0.000001166 -0.000000073 27 6 0.000000358 -0.000001515 -0.000000100 28 6 -0.000000396 -0.000001430 0.000000086 29 6 -0.000000865 -0.000001145 0.000000073 30 6 -0.000000590 -0.000000815 0.000000067 31 6 -0.000000837 -0.000001626 0.000000122 32 1 0.000001057 0.000001436 -0.000000130 33 1 -0.000000726 0.000002407 0.000000057 34 1 0.000000600 -0.000000629 -0.000000059 35 1 -0.000001621 -0.000001352 0.000000174 36 1 -0.000000418 0.000000937 0.000000053 37 1 0.000001625 -0.000001064 -0.000000128 38 1 0.000001220 -0.000001298 -0.000000124 39 1 0.000000680 -0.000001776 -0.000000032 40 1 -0.000001460 -0.000001020 0.000000171 41 1 -0.000000909 -0.000000540 0.000000079 42 1 -0.000000300 0.000001850 0.000000017 43 1 0.000000687 0.000001990 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 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 0.000000195 RMS 0.000000062 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 25 70 DE= 2.00D-11 DEPred=-4.90D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 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 --- 0.00089 0.00150 0.00331 0.00922 0.01081 Eigenvalues --- 0.01200 0.01488 0.01548 0.01610 0.01808 Eigenvalues --- 0.01872 0.01936 0.01971 0.02043 0.02100 Eigenvalues --- 0.02119 0.02152 0.02164 0.02193 0.02202 Eigenvalues --- 0.02212 0.02225 0.02235 0.02261 0.02422 Eigenvalues --- 0.02474 0.02508 0.02585 0.02608 0.02801 Eigenvalues --- 0.02874 0.03555 0.04942 0.05429 0.05485 Eigenvalues --- 0.05811 0.05899 0.06669 0.07079 0.07503 Eigenvalues --- 0.07869 0.08289 0.09207 0.09918 0.12337 Eigenvalues --- 0.13097 0.14718 0.15629 0.15856 0.15966 Eigenvalues --- 0.16000 0.16006 0.16012 0.16031 0.16137 Eigenvalues --- 0.16584 0.17516 0.18152 0.19990 0.21035 Eigenvalues --- 0.21944 0.22317 0.22817 0.22956 0.23833 Eigenvalues --- 0.24063 0.24347 0.24562 0.24779 0.24884 Eigenvalues --- 0.25001 0.25192 0.26000 0.26742 0.27915 Eigenvalues --- 0.28260 0.29844 0.30632 0.31011 0.32228 Eigenvalues --- 0.32312 0.33235 0.34398 0.34797 0.34973 Eigenvalues --- 0.35048 0.35194 0.35262 0.35346 0.35417 Eigenvalues --- 0.35429 0.35488 0.35558 0.35745 0.35795 Eigenvalues --- 0.35981 0.36153 0.36569 0.40109 0.40468 Eigenvalues --- 0.42091 0.42547 0.43619 0.45849 0.46338 Eigenvalues --- 0.46666 0.47818 0.48334 0.48629 0.48972 Eigenvalues --- 0.50368 0.51289 0.51572 0.52707 0.53551 Eigenvalues --- 0.54488 0.56748 0.57184 0.58194 0.60462 Eigenvalues --- 0.64777 0.67720 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.82279702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.31248 0.30582 0.38170 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.02182 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.945710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726953 5.241216 7.313465 2 9 0 -1.081506 8.017202 3.886931 3 9 0 3.942234 9.708325 4.065600 4 8 0 3.113871 5.632782 4.849591 5 1 0 3.282213 5.418407 3.910326 6 7 0 5.206596 7.486689 0.927437 7 7 0 4.349673 6.049033 2.434244 8 7 0 4.957406 7.084174 3.062044 9 7 0 2.067104 7.504715 8.473853 10 7 0 -0.540311 9.410994 15.373958 11 6 0 4.523217 6.339417 1.157370 12 6 0 5.457260 7.928535 2.149196 13 6 0 4.960821 7.154152 4.513295 14 6 0 3.562572 6.916580 5.053937 15 6 0 2.450209 8.030541 4.955530 16 6 0 1.092333 7.559635 4.617183 17 6 0 0.152969 8.435592 4.211324 18 6 0 0.395523 9.854180 4.353821 19 6 0 1.685228 10.264603 4.333253 20 6 0 2.693371 9.394641 4.472608 21 6 0 3.119388 7.537976 6.306974 22 6 0 2.338106 6.871786 7.369183 23 6 0 1.066716 5.465522 8.879432 24 6 0 1.345899 6.720248 9.346063 25 6 0 0.942438 7.281840 10.649985 26 6 0 0.409300 6.470502 11.659546 27 6 0 0.024208 7.012948 12.874882 28 6 0 0.174652 8.386441 13.099310 29 6 0 0.712808 9.206878 12.101838 30 6 0 1.092291 8.653145 10.889222 31 6 0 -0.220661 8.953034 14.357301 32 1 0 4.143872 5.700340 0.373407 33 1 0 5.982971 8.833389 2.414334 34 1 0 0.856070 6.508065 4.713168 35 1 0 -0.443262 10.491865 4.628135 36 1 0 3.765244 8.310252 6.711900 37 1 0 0.508609 4.673549 9.356826 38 1 0 0.301129 5.402506 11.506891 39 1 0 -0.386287 6.377530 13.651169 40 1 0 0.829981 10.270101 12.277854 41 1 0 1.509414 9.282306 10.112226 42 1 0 5.360595 8.120243 4.807239 43 1 0 5.603781 6.364122 4.909149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228257 0.000000 3 F 5.950727 5.303752 0.000000 4 O 2.854389 4.920707 4.232124 0.000000 5 H 3.745875 5.079008 4.343171 0.978015 0.000000 6 N 7.611269 6.969955 4.047511 4.816613 4.108365 7 N 5.598037 5.956650 4.027125 2.744881 1.927687 8 N 5.648619 6.165990 2.987284 2.949658 2.510106 9 N 2.566249 5.587149 5.273016 4.211310 5.162843 10 N 9.354095 11.583926 12.168015 11.763938 12.726637 11 C 6.850010 6.455879 4.488305 4.014733 3.157074 12 C 6.914227 6.766316 3.022508 4.249010 3.759408 13 C 4.685955 6.135707 2.785992 2.416379 2.488796 14 C 3.358840 4.913322 2.985765 1.375219 1.905510 15 C 3.723344 3.689864 2.415175 2.490164 2.933926 16 C 3.612166 2.338420 3.611516 2.802390 3.143259 17 C 4.722790 1.343208 3.999952 4.126750 4.357313 18 C 5.640180 2.402934 3.561391 5.045334 5.310908 19 C 5.841046 3.592329 2.339906 4.874566 5.120044 20 C 5.123999 4.060794 1.350449 3.804013 4.058735 21 C 2.868275 4.871732 3.226647 2.398699 3.203592 22 C 1.742231 5.013163 4.640349 2.912951 3.868764 23 C 1.714200 6.004249 7.031569 4.523101 5.440833 24 C 2.542478 6.113633 6.599459 4.952431 5.915348 25 C 3.988982 7.097606 7.631562 6.409297 7.373597 26 C 4.704868 8.064014 8.979596 7.375091 8.331323 27 C 6.080110 9.111223 10.010966 8.709545 9.670595 28 C 6.765950 9.304956 9.876739 9.180387 10.144140 29 C 6.299483 8.492325 8.675354 8.434118 9.383774 30 C 4.982981 7.359477 7.469765 7.048866 7.997767 31 C 8.196733 10.547298 11.127411 10.608475 11.571647 32 H 7.363198 6.709491 5.453154 4.593657 3.651265 33 H 7.417471 7.262337 2.767092 4.940253 4.603715 34 H 3.020743 2.591208 4.492818 2.425365 2.778144 35 H 6.284119 2.660958 4.490318 6.026021 6.335171 36 H 3.733027 5.617590 2.998139 3.325858 4.055232 37 H 2.445800 6.605167 8.070677 5.293646 6.157277 38 H 4.432134 8.173867 9.336516 7.230781 8.160571 39 H 6.776687 9.925331 11.032380 9.501238 10.452838 40 H 7.123160 8.895893 8.800160 9.049860 9.978371 41 H 4.920447 6.860587 6.531600 6.602169 7.519049 42 H 5.270040 6.508321 2.254723 3.352167 3.524775 43 H 4.698026 6.962087 3.828316 2.595777 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618610 6.149665 0.000000 10 N 15.666265 14.235551 13.682917 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400820 12 C 1.323162 2.200120 1.340183 7.188467 14.596673 13 C 3.609621 2.432537 1.452941 4.917572 12.381833 14 C 4.478375 2.869661 2.437476 3.778644 11.382380 15 C 4.911107 3.727092 3.281301 3.577969 10.926688 16 C 5.526907 4.202071 4.193246 3.978329 11.036361 17 C 6.101105 5.144512 5.121503 4.764409 11.226595 18 C 6.363296 5.813709 5.491120 5.028800 11.068677 19 C 5.631734 5.336340 4.736903 4.990729 11.295080 20 C 4.746032 4.253393 3.528995 4.469227 11.370857 21 C 5.770484 4.327653 3.756836 2.409102 9.955491 22 C 7.078307 5.392303 5.045521 1.301668 8.877460 23 C 9.190101 7.256634 7.183280 2.307289 7.767120 24 C 9.293314 7.566137 7.257019 1.377054 6.865378 25 C 10.618519 8.979279 8.586961 2.459695 5.389597 26 C 11.799358 10.040437 9.745712 3.737185 4.831677 27 C 13.031616 11.342208 10.983319 4.876917 3.509229 28 C 13.201686 11.689221 11.194523 5.074807 2.595170 29 C 12.166364 10.800978 10.209817 4.230101 3.509806 30 C 10.840908 9.427543 8.869357 2.846605 4.832451 31 C 14.559071 13.095055 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147045 33 H 2.151098 3.228110 2.128630 7.336018 14.520286 34 H 5.849491 4.196364 4.458595 4.074637 11.136845 35 H 7.392371 6.893775 6.575121 5.478554 10.800482 36 H 6.017954 4.873706 4.030629 2.576246 9.735537 37 H 10.051838 8.035414 8.076336 3.350232 7.729779 38 H 11.846192 9.955984 9.788992 4.091121 5.632956 39 H 13.942881 12.180173 11.882086 5.839030 3.491938 40 H 12.479347 11.273965 10.588528 4.862947 3.493083 41 H 10.062492 8.801847 8.150184 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966892 12.171372 43 H 4.155953 2.792351 2.085203 5.149383 12.511815 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612674 1.517839 0.000000 15 C 4.645780 4.114397 2.695700 1.577322 0.000000 16 C 5.022967 5.027885 3.891068 2.589664 1.476503 17 C 5.728844 5.713579 4.984849 3.826590 2.448515 18 C 6.293545 5.847192 5.306367 4.376055 2.812374 19 C 5.792020 4.945255 4.520712 3.905518 2.442020 20 C 4.865545 3.897023 3.187911 2.689654 1.467348 21 C 5.470438 4.785948 2.599131 1.467190 1.586449 22 C 6.606417 6.172041 3.887732 2.619482 2.679739 23 C 8.505371 8.404724 6.089227 4.792628 4.887779 24 C 8.791762 8.376046 6.050751 4.834722 4.713083 25 C 10.189204 9.647033 7.336394 6.189852 5.938076 26 C 11.279947 10.865289 8.500155 7.333225 7.179336 27 C 12.569599 12.058055 9.711139 8.584666 8.344886 28 C 12.872849 12.166372 9.906846 8.852486 8.463213 29 C 11.938297 11.099507 8.935619 7.939744 7.447956 30 C 10.575137 9.796227 7.606902 6.570274 6.118846 31 C 14.267920 13.502822 11.268904 10.247565 9.817222 32 H 1.080241 3.137399 4.463143 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062019 4.425229 34 H 5.110784 5.455514 4.160092 2.758290 2.217646 35 H 7.345403 6.894342 6.352766 5.386157 3.812805 36 H 5.942350 4.881280 2.756781 2.175371 2.211875 37 H 9.280263 9.329202 7.031030 5.733475 5.866057 38 H 11.216792 10.978750 8.584369 7.387154 7.378716 39 H 13.423848 12.994153 10.615811 9.476099 9.294745 40 H 12.359426 11.379118 9.330668 8.420103 7.826698 41 H 9.896113 8.990440 6.912979 5.949656 5.389205 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904366 3.175877 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098159 4.146371 4.664838 4.599383 3.857610 23 C 4.748972 5.607806 6.339714 6.639389 6.124058 24 C 4.809488 5.543558 5.970530 6.148647 5.720020 25 C 6.041055 6.588685 6.823323 7.024935 6.759414 26 C 7.158745 7.707353 8.051278 8.348518 8.088241 27 C 8.344420 8.780531 8.989936 9.289331 9.132092 28 C 8.571594 8.888148 8.870548 9.091374 9.043251 29 C 7.673168 7.947862 7.781480 7.900335 7.884354 30 C 6.366651 6.747146 6.681275 6.777101 6.654788 31 C 9.926501 10.166032 10.062871 10.287573 10.314735 32 H 5.547837 6.175639 6.866455 6.523635 5.705722 33 H 5.513015 6.113620 6.001933 4.919474 3.920837 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395125 4.393093 3.715362 2.709103 37 H 5.579825 6.384015 7.202901 7.607931 7.135649 38 H 7.262733 7.902332 8.425718 8.775921 8.434518 39 H 9.230200 9.676626 9.956857 10.306506 10.140672 40 H 8.130273 8.300161 7.946825 7.990504 8.072206 41 H 5.773825 6.113715 5.892964 5.864499 5.763650 42 H 4.309114 5.251088 5.278642 4.281502 2.974920 43 H 4.676287 5.872759 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133198 4.137146 3.768402 2.486312 1.400061 31 C 8.829841 7.727398 6.620206 5.705432 4.229643 32 H 6.295529 7.319423 9.048563 9.453963 10.879264 33 H 5.003084 6.456273 8.792587 8.603295 9.779583 34 H 2.953564 3.063191 4.299887 4.663547 5.987652 35 H 4.923052 5.324878 6.754087 6.299607 6.963269 36 H 1.085130 2.130241 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889762 4.632820 3.404748 41 H 4.484936 3.744546 4.035294 2.679157 2.147676 42 H 2.758849 4.154231 6.485962 6.219220 7.372972 43 H 3.082865 4.119966 6.095539 6.159756 7.451679 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228055 13.598472 12.713147 11.340792 33 H 11.050928 12.175547 12.169842 11.034575 9.786469 34 H 6.960832 8.219517 8.620904 7.867436 6.542232 35 H 8.144874 8.962713 8.750739 7.670980 6.703732 36 H 6.255097 7.325346 7.327834 6.258812 4.971143 37 H 2.922571 4.252546 5.282355 5.303570 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613425 9.736015 9.783829 8.717447 7.449357 43 H 8.518322 9.747077 10.032145 9.150828 7.832907 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458597 4.166973 0.000000 34 H 10.007323 5.504143 6.080863 0.000000 35 H 9.852626 7.880560 6.996280 4.191200 0.000000 36 H 8.645968 6.865238 4.864264 3.963093 5.178131 37 H 6.621977 9.745320 9.770933 5.004972 7.557737 38 H 4.582942 11.781759 11.257393 6.905424 8.589120 39 H 2.675683 14.045635 13.147819 9.024873 9.916962 40 H 2.676306 13.174993 11.220806 8.448553 7.758126 41 H 4.595894 10.705860 8.914695 6.105169 5.945691 42 H 11.092685 5.195691 2.573310 4.785260 6.272274 43 H 11.397112 4.810914 3.530604 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591435 2.279738 0.000000 39 H 8.314089 4.705929 2.453801 0.000000 40 H 6.590646 6.321161 4.956566 4.303187 0.000000 41 H 4.194743 4.776283 4.296264 4.955353 2.475341 42 H 2.491783 7.491343 8.824377 10.690126 8.997691 43 H 3.227623 6.971417 8.518980 10.597358 9.609560 41 42 43 41 H 0.000000 42 H 6.657693 0.000000 43 H 7.235443 1.775805 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): 0.3258610 0.0643691 0.0619615 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 2863.8724104114 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 = 2863.8382624341 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2310 1575. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 0.000001343 -0.000000292 -0.000000101 2 9 -0.000000177 -0.000001631 0.000000055 3 9 -0.000001251 0.000001101 0.000000114 4 8 0.000001087 0.000000570 -0.000000120 5 1 0.000001192 0.000000826 -0.000000078 6 7 0.000000063 0.000002032 0.000000036 7 7 0.000000794 0.000001474 -0.000000110 8 7 0.000000310 0.000001740 -0.000000069 9 7 0.000000006 -0.000000109 0.000000009 10 7 -0.000001001 -0.000001963 0.000000052 11 6 0.000000654 0.000001610 -0.000000037 12 6 -0.000000193 0.000002111 -0.000000036 13 6 0.000000276 0.000001706 -0.000000074 14 6 0.000000375 0.000000824 -0.000000046 15 6 -0.000000188 0.000000395 -0.000000014 16 6 -0.000000024 -0.000000499 0.000000003 17 6 -0.000000636 -0.000001065 0.000000044 18 6 -0.000001190 -0.000000826 0.000000121 19 6 -0.000001358 -0.000000243 0.000000151 20 6 -0.000001121 0.000000523 0.000000064 21 6 0.000000007 0.000000604 0.000000016 22 6 0.000000393 0.000000042 -0.000000033 23 6 0.000001221 -0.000000691 -0.000000100 24 6 0.000000491 -0.000000614 -0.000000053 25 6 0.000000196 -0.000000865 -0.000000023 26 6 0.000000676 -0.000001223 -0.000000054 27 6 0.000000358 -0.000001592 -0.000000025 28 6 -0.000000418 -0.000001474 -0.000000015 29 6 -0.000000887 -0.000001036 -0.000000005 30 6 -0.000000599 -0.000000820 0.000000047 31 6 -0.000000778 -0.000001658 0.000000258 32 1 0.000001017 0.000001453 -0.000000110 33 1 -0.000000690 0.000002351 0.000000053 34 1 0.000000596 -0.000000649 -0.000000042 35 1 -0.000001688 -0.000001322 0.000000155 36 1 -0.000000407 0.000000912 0.000000039 37 1 0.000001662 -0.000001046 -0.000000150 38 1 0.000001276 -0.000001284 -0.000000089 39 1 0.000000727 -0.000001777 -0.000000032 40 1 -0.000001525 -0.000001007 0.000000144 41 1 -0.000000967 -0.000000533 0.000000091 42 1 -0.000000297 0.000001923 0.000000026 43 1 0.000000673 0.000002024 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 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 0.000000197 RMS 0.000000059 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 25 71 DE= -2.05D-11 DEPred=-1.95D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 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 --- 0.00166 0.00221 0.00252 0.00863 0.01080 Eigenvalues --- 0.01209 0.01474 0.01538 0.01586 0.01807 Eigenvalues --- 0.01869 0.01931 0.01971 0.02030 0.02100 Eigenvalues --- 0.02124 0.02152 0.02163 0.02167 0.02200 Eigenvalues --- 0.02210 0.02217 0.02228 0.02256 0.02425 Eigenvalues --- 0.02482 0.02516 0.02564 0.02631 0.02755 Eigenvalues --- 0.02863 0.03528 0.04774 0.05336 0.05514 Eigenvalues --- 0.05781 0.05861 0.06593 0.06904 0.07422 Eigenvalues --- 0.07737 0.08309 0.09219 0.10011 0.12288 Eigenvalues --- 0.12996 0.14321 0.15611 0.15860 0.15966 Eigenvalues --- 0.15999 0.16005 0.16011 0.16037 0.16139 Eigenvalues --- 0.16569 0.17523 0.18158 0.19995 0.21037 Eigenvalues --- 0.21969 0.22223 0.22768 0.22935 0.23838 Eigenvalues --- 0.24095 0.24346 0.24586 0.24781 0.24918 Eigenvalues --- 0.24997 0.25131 0.25996 0.26631 0.27884 Eigenvalues --- 0.28317 0.29749 0.30520 0.31057 0.32133 Eigenvalues --- 0.32411 0.33211 0.34392 0.34788 0.34978 Eigenvalues --- 0.35041 0.35175 0.35257 0.35350 0.35415 Eigenvalues --- 0.35428 0.35493 0.35564 0.35746 0.35793 Eigenvalues --- 0.35983 0.36158 0.36695 0.40343 0.40967 Eigenvalues --- 0.42108 0.42553 0.43593 0.45851 0.46390 Eigenvalues --- 0.46642 0.47778 0.48311 0.48725 0.48970 Eigenvalues --- 0.50289 0.51430 0.51614 0.52744 0.53487 Eigenvalues --- 0.54520 0.56722 0.57142 0.58457 0.60540 Eigenvalues --- 0.64823 0.68089 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.90039043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49852 0.50148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99795 -0.00000 -0.00000 0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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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 -3.13890 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 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.301353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726961 5.241212 7.313467 2 9 0 -1.081504 8.017217 3.886943 3 9 0 3.942242 9.708323 4.065603 4 8 0 3.113867 5.632782 4.849588 5 1 0 3.282208 5.418407 3.910323 6 7 0 5.206589 7.486686 0.927433 7 7 0 4.349669 6.049030 2.434241 8 7 0 4.957404 7.084170 3.062041 9 7 0 2.067106 7.504714 8.473852 10 7 0 -0.540325 9.410995 15.373951 11 6 0 4.523210 6.339415 1.157367 12 6 0 5.457256 7.928531 2.149193 13 6 0 4.960821 7.154146 4.513291 14 6 0 3.562573 6.916577 5.053936 15 6 0 2.450214 8.030542 4.955533 16 6 0 1.092334 7.559641 4.617189 17 6 0 0.152972 8.435603 4.211334 18 6 0 0.395532 9.854189 4.353831 19 6 0 1.685238 10.264608 4.333261 20 6 0 2.693379 9.394642 4.472613 21 6 0 3.119393 7.537972 6.306975 22 6 0 2.338111 6.871783 7.369183 23 6 0 1.066722 5.465519 8.879434 24 6 0 1.345902 6.720246 9.346063 25 6 0 0.942438 7.281839 10.649984 26 6 0 0.409315 6.470499 11.659551 27 6 0 0.024220 7.012945 12.874885 28 6 0 0.174645 8.386441 13.099305 29 6 0 0.712785 9.206881 12.101828 30 6 0 1.092272 8.653148 10.889213 31 6 0 -0.220672 8.953035 14.357295 32 1 0 4.143863 5.700338 0.373404 33 1 0 5.982968 8.833385 2.414330 34 1 0 0.856068 6.508073 4.713174 35 1 0 -0.443250 10.491878 4.628147 36 1 0 3.765253 8.310246 6.711901 37 1 0 0.508615 4.673546 9.356829 38 1 0 0.301161 5.402500 11.506901 39 1 0 -0.386262 6.377525 13.651177 40 1 0 0.829943 10.270107 12.277837 41 1 0 1.509384 9.282310 10.112212 42 1 0 5.360598 8.120236 4.807236 43 1 0 5.603780 6.364115 4.909144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228264 0.000000 3 F 5.950728 5.303752 0.000000 4 O 2.854388 4.920707 4.232124 0.000000 5 H 3.745875 5.079011 4.343171 0.978015 0.000000 6 N 7.611267 6.969955 4.047511 4.816612 4.108364 7 N 5.598036 5.956656 4.027128 2.744881 1.927686 8 N 5.648617 6.165991 2.987284 2.949658 2.510105 9 N 2.566249 5.587141 5.273015 4.211310 5.162843 10 N 9.354094 11.583905 12.168014 11.763938 12.726637 11 C 6.850009 6.455883 4.488307 4.014733 3.157073 12 C 6.914225 6.766315 3.022507 4.249008 3.759406 13 C 4.685953 6.135707 2.785991 2.416379 2.488795 14 C 3.358839 4.913322 2.985765 1.375219 1.905510 15 C 3.723347 3.689864 2.415175 2.490164 2.933928 16 C 3.612171 2.338420 3.611517 2.802390 3.143262 17 C 4.722796 1.343208 3.999952 4.126751 4.357315 18 C 5.640186 2.402934 3.561391 5.045335 5.310910 19 C 5.841051 3.592330 2.339906 4.874566 5.120045 20 C 5.124002 4.060794 1.350449 3.804013 4.058736 21 C 2.868275 4.871732 3.226647 2.398699 3.203593 22 C 1.742231 5.013161 4.640349 2.912951 3.868764 23 C 1.714200 6.004249 7.031570 4.523100 5.440833 24 C 2.542478 6.113626 6.599458 4.952430 5.915347 25 C 3.988982 7.097594 7.631561 6.409296 7.373597 26 C 4.704868 8.064013 8.979595 7.375090 8.331323 27 C 6.080110 9.111218 10.010965 8.709544 9.670595 28 C 6.765950 9.304937 9.876738 9.180387 10.144140 29 C 6.299482 8.492297 8.675353 8.434118 9.383774 30 C 4.982980 7.359450 7.469764 7.048867 7.997766 31 C 8.196733 10.547278 11.127410 10.608474 11.571646 32 H 7.363198 6.709497 5.453157 4.593656 3.651264 33 H 7.417469 7.262333 2.767088 4.940252 4.603713 34 H 3.020747 2.591208 4.492819 2.425366 2.778147 35 H 6.284126 2.660958 4.490318 6.026021 6.335173 36 H 3.733026 5.617589 2.998139 3.325858 4.055232 37 H 2.445800 6.605170 8.070678 5.293646 6.157277 38 H 4.432134 8.173878 9.336515 7.230779 8.160570 39 H 6.776687 9.925332 11.032380 9.501237 10.452837 40 H 7.123159 8.895856 8.800159 9.049861 9.978371 41 H 4.920446 6.860550 6.531598 6.602169 7.519048 42 H 5.270037 6.508321 2.254722 3.352167 3.524775 43 H 4.698021 6.962088 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618611 6.149665 0.000000 10 N 15.666265 14.235552 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400820 12 C 1.323162 2.200120 1.340183 7.188467 14.596674 13 C 3.609621 2.432537 1.452941 4.917574 12.381838 14 C 4.478374 2.869662 2.437476 3.778644 11.382381 15 C 4.911107 3.727095 3.281301 3.577965 10.926683 16 C 5.526908 4.202075 4.193247 3.978322 11.036350 17 C 6.101105 5.144516 5.121504 4.764402 11.226579 18 C 6.363296 5.813713 5.491121 5.028794 11.068662 19 C 5.631734 5.336344 4.736904 4.990725 11.295071 20 C 4.746032 4.253396 3.528995 4.469224 11.370852 21 C 5.770484 4.327654 3.756836 2.409102 9.955492 22 C 7.078306 5.392304 5.045521 1.301668 8.877460 23 C 9.190099 7.256634 7.183279 2.307289 7.767119 24 C 9.293313 7.566137 7.257019 1.377054 6.865378 25 C 10.618518 8.979280 8.586961 2.459695 5.389597 26 C 11.799357 10.040436 9.745711 3.737184 4.831677 27 C 13.031615 11.342208 10.983319 4.876916 3.509229 28 C 13.201685 11.689222 11.194525 5.074807 2.595170 29 C 12.166365 10.800980 10.209821 4.230102 3.509806 30 C 10.840908 9.427545 8.869361 2.846606 4.832451 31 C 14.559071 13.095056 12.565346 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147043 33 H 2.151098 3.228110 2.128630 7.336018 14.520288 34 H 5.849491 4.196368 4.458597 4.074630 11.136832 35 H 7.392370 6.893780 6.575122 5.478547 10.800464 36 H 6.017954 4.873707 4.030629 2.576248 9.735541 37 H 10.051837 8.035413 8.076335 3.350232 7.729778 38 H 11.846189 9.955982 9.788988 4.091119 5.632957 39 H 13.942879 12.180172 11.882084 5.839029 3.491938 40 H 12.479348 11.273967 10.588533 4.862949 3.493083 41 H 10.062493 8.801850 8.150189 2.480953 5.648341 42 H 3.934205 3.308017 2.069228 4.966894 12.171378 43 H 4.155953 2.792349 2.085203 5.149386 12.511822 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645782 4.114396 2.695700 1.577322 0.000000 16 C 5.022970 5.027884 3.891068 2.589664 1.476503 17 C 5.728848 5.713577 4.984849 3.826590 2.448515 18 C 6.293548 5.847190 5.306367 4.376055 2.812374 19 C 5.792023 4.945253 4.520711 3.905518 2.442020 20 C 4.865548 3.897022 3.187911 2.689655 1.467348 21 C 5.470439 4.785947 2.599131 1.467190 1.586449 22 C 6.606417 6.172040 3.887732 2.619482 2.679738 23 C 8.505370 8.404723 6.089226 4.792627 4.887780 24 C 8.791761 8.376045 6.050752 4.834721 4.713081 25 C 10.189203 9.647033 7.336396 6.189852 5.938073 26 C 11.279946 10.865287 8.500153 7.333223 7.179335 27 C 12.569598 12.058053 9.711139 8.584665 8.344884 28 C 12.872849 12.166373 9.906850 8.852487 8.463209 29 C 11.938296 11.099510 8.935626 7.939745 7.447950 30 C 10.575137 9.796229 7.606908 6.570275 6.118840 31 C 14.267920 13.502823 11.268908 10.247566 9.817217 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062017 4.425226 34 H 5.110787 5.455514 4.160092 2.758290 2.217646 35 H 7.345406 6.894340 6.352766 5.386157 3.812805 36 H 5.942350 4.881279 2.756780 2.175371 2.211875 37 H 9.280262 9.329201 7.031029 5.733475 5.866058 38 H 11.216790 10.978746 8.584363 7.387151 7.378717 39 H 13.423847 12.994151 10.615809 9.476098 9.294745 40 H 12.359427 11.379123 9.330677 8.420105 7.826689 41 H 9.896112 8.990444 6.912989 5.949659 5.389195 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904366 3.175878 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741271 4.074193 3.658810 2.644541 22 C 3.098158 4.146369 4.664837 4.599384 3.857610 23 C 4.748972 5.607807 6.339717 6.639391 6.124059 24 C 4.809483 5.543553 5.970526 6.148645 5.720018 25 C 6.041048 6.588675 6.823315 7.024931 6.759411 26 C 7.158743 7.707353 8.051279 8.348519 8.088241 27 C 8.344417 8.780527 8.989933 9.289329 9.132090 28 C 8.571584 8.888134 8.870535 9.091366 9.043247 29 C 7.673152 7.947840 7.781459 7.900321 7.884346 30 C 6.366635 6.747124 6.681254 6.777088 6.654781 31 C 9.926490 10.166016 10.062856 10.287564 10.314730 32 H 5.547842 6.175645 6.866460 6.523639 5.705726 33 H 5.513012 6.113616 6.001928 4.919469 3.920833 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395125 4.393094 3.715363 2.709103 37 H 5.579826 6.384017 7.202905 7.607934 7.135650 38 H 7.262737 7.902340 8.425726 8.775926 8.434520 39 H 9.230200 9.676627 9.956859 10.306507 10.140672 40 H 8.130252 8.300131 7.946796 7.990485 8.072197 41 H 5.773803 6.113685 5.892933 5.864479 5.763640 42 H 4.309114 5.251088 5.278641 4.281502 2.974919 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950443 3.765425 2.422061 30 C 5.133200 4.137146 3.768401 2.486312 1.400061 31 C 8.829842 7.727399 6.620206 5.705432 4.229643 32 H 6.295530 7.319423 9.048562 9.453963 10.879263 33 H 5.003083 6.456271 8.792586 8.603294 9.779582 34 H 2.953563 3.063188 4.299885 4.663541 5.987644 35 H 4.923052 5.324878 6.754090 6.299603 6.963260 36 H 1.085130 2.130242 4.480261 3.914099 4.953221 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288236 4.840317 2.737452 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632821 3.404748 41 H 4.484939 3.744548 4.035293 2.679157 2.147676 42 H 2.758849 4.154232 6.485961 6.219222 7.372975 43 H 3.082864 4.119966 6.095537 6.159757 7.451682 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912896 13.228054 13.598471 12.713145 11.340790 33 H 11.050925 12.175545 12.169843 11.034579 9.786472 34 H 6.960829 8.219513 8.620893 7.867420 6.542216 35 H 8.144875 8.962711 8.750724 7.670954 6.703708 36 H 6.255096 7.325345 7.327837 6.258819 4.971150 37 H 2.922572 4.252546 5.282354 5.303568 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613423 9.736016 9.783834 8.717456 7.449366 43 H 8.518320 9.747077 10.032151 9.150839 7.832918 31 32 33 34 35 31 C 0.000000 32 H 15.005946 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007312 5.504147 6.080860 0.000000 35 H 9.852609 7.880565 6.996275 4.191200 0.000000 36 H 8.645972 6.865240 4.864263 3.963092 5.178131 37 H 6.621976 9.745319 9.770931 5.004971 7.557742 38 H 4.582942 11.781758 11.257387 6.905428 8.589131 39 H 2.675683 14.045635 13.147816 9.024872 9.916966 40 H 2.676306 13.174991 11.220812 8.448533 7.758090 41 H 4.595894 10.705858 8.914701 6.105148 5.945654 42 H 11.092690 5.195692 2.573310 4.785260 6.272274 43 H 11.397119 4.810914 3.530606 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591430 2.279742 0.000000 39 H 8.314087 4.705930 2.453801 0.000000 40 H 6.590655 6.321158 4.956566 4.303187 0.000000 41 H 4.194755 4.776280 4.296264 4.955353 2.475341 42 H 2.491783 7.491342 8.824371 10.690124 8.997704 43 H 3.227622 6.971415 8.518972 10.597355 9.609575 41 42 43 41 H 0.000000 42 H 6.657706 0.000000 43 H 7.235459 1.775805 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): 0.3258612 0.0643691 0.0619615 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 2863.8725479979 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 = 2863.8384000171 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000007 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 2.89D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3331 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 362. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001295 -0.000000233 -0.000000130 2 9 -0.000000255 -0.000001669 0.000000018 3 9 -0.000001202 0.000001172 0.000000116 4 8 0.000001095 0.000000641 -0.000000075 5 1 0.000001210 0.000000780 -0.000000139 6 7 0.000000041 0.000001988 0.000000023 7 7 0.000000838 0.000001467 -0.000000092 8 7 0.000000294 0.000001774 0.000000005 9 7 0.000000118 -0.000000165 -0.000000023 10 7 -0.000000978 -0.000001946 0.000000155 11 6 0.000000723 0.000001623 -0.000000124 12 6 -0.000000237 0.000002099 -0.000000043 13 6 0.000000207 0.000001676 -0.000000037 14 6 0.000000399 0.000000970 0.000000007 15 6 -0.000000316 0.000000169 0.000000038 16 6 -0.000000002 -0.000000445 -0.000000016 17 6 -0.000000424 -0.000001000 0.000000058 18 6 -0.000001297 -0.000000881 0.000000119 19 6 -0.000001541 -0.000000096 0.000000130 20 6 -0.000000970 0.000000371 0.000000106 21 6 -0.000000022 0.000000588 -0.000000026 22 6 0.000000433 0.000000073 -0.000000039 23 6 0.000001186 -0.000000727 -0.000000118 24 6 0.000000483 -0.000000578 -0.000000031 25 6 0.000000187 -0.000000871 -0.000000023 26 6 0.000000567 -0.000001214 -0.000000043 27 6 0.000000302 -0.000001427 -0.000000034 28 6 -0.000000428 -0.000001406 0.000000110 29 6 -0.000000851 -0.000001149 0.000000179 30 6 -0.000000532 -0.000000798 0.000000092 31 6 -0.000000710 -0.000001783 -0.000000088 32 1 0.000001039 0.000001442 -0.000000102 33 1 -0.000000715 0.000002369 0.000000057 34 1 0.000000602 -0.000000610 -0.000000053 35 1 -0.000001633 -0.000001348 0.000000151 36 1 -0.000000431 0.000000910 0.000000036 37 1 0.000001632 -0.000001062 -0.000000142 38 1 0.000001174 -0.000001283 -0.000000138 39 1 0.000000652 -0.000001767 -0.000000086 40 1 -0.000001421 -0.000001047 0.000000162 41 1 -0.000000886 -0.000000542 0.000000102 42 1 -0.000000304 0.000001904 0.000000021 43 1 0.000000676 0.000002028 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 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 0.000000388 RMS 0.000000083 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 25 72 DE= -4.55D-12 DEPred=-1.30D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 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 --- 0.00021 0.00164 0.00408 0.00921 0.01094 Eigenvalues --- 0.01225 0.01507 0.01558 0.01667 0.01811 Eigenvalues --- 0.01871 0.01931 0.01969 0.02062 0.02101 Eigenvalues --- 0.02120 0.02152 0.02165 0.02198 0.02208 Eigenvalues --- 0.02214 0.02217 0.02243 0.02265 0.02418 Eigenvalues --- 0.02471 0.02516 0.02582 0.02613 0.02861 Eigenvalues --- 0.02883 0.03581 0.04976 0.05521 0.05691 Eigenvalues --- 0.05879 0.06142 0.06729 0.07101 0.07619 Eigenvalues --- 0.08231 0.08396 0.09240 0.10016 0.12445 Eigenvalues --- 0.13130 0.14737 0.15681 0.15865 0.15966 Eigenvalues --- 0.16000 0.16006 0.16011 0.16060 0.16148 Eigenvalues --- 0.16650 0.17521 0.18221 0.20101 0.21051 Eigenvalues --- 0.21975 0.22395 0.22828 0.22956 0.23865 Eigenvalues --- 0.24087 0.24369 0.24649 0.24781 0.24924 Eigenvalues --- 0.25005 0.25402 0.26019 0.26786 0.28152 Eigenvalues --- 0.28476 0.29779 0.30727 0.31364 0.32309 Eigenvalues --- 0.32519 0.33271 0.34408 0.34842 0.34978 Eigenvalues --- 0.35069 0.35215 0.35262 0.35339 0.35423 Eigenvalues --- 0.35430 0.35491 0.35584 0.35746 0.35814 Eigenvalues --- 0.35982 0.36167 0.36562 0.40226 0.40611 Eigenvalues --- 0.42071 0.42552 0.44303 0.45853 0.46495 Eigenvalues --- 0.46669 0.47805 0.48423 0.48782 0.49153 Eigenvalues --- 0.50636 0.51318 0.51834 0.52679 0.53649 Eigenvalues --- 0.54730 0.56800 0.57419 0.58220 0.60594 Eigenvalues --- 0.64824 0.68098 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.05057152D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28888 0.71112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99795 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 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 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.620442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726965 5.241211 7.313469 2 9 0 -1.081506 8.017210 3.886946 3 9 0 3.942239 9.708322 4.065600 4 8 0 3.113869 5.632781 4.849589 5 1 0 3.282206 5.418408 3.910323 6 7 0 5.206595 7.486688 0.927433 7 7 0 4.349660 6.049038 2.434239 8 7 0 4.957403 7.084172 3.062040 9 7 0 2.067107 7.504714 8.473853 10 7 0 -0.540328 9.410997 15.373950 11 6 0 4.523206 6.339422 1.157365 12 6 0 5.457264 7.928530 2.149193 13 6 0 4.960821 7.154147 4.513291 14 6 0 3.562573 6.916577 5.053936 15 6 0 2.450213 8.030541 4.955533 16 6 0 1.092334 7.559638 4.617191 17 6 0 0.152971 8.435598 4.211334 18 6 0 0.395529 9.854185 4.353830 19 6 0 1.685235 10.264605 4.333259 20 6 0 2.693376 9.394641 4.472611 21 6 0 3.119394 7.537973 6.306975 22 6 0 2.338113 6.871783 7.369184 23 6 0 1.066726 5.465518 8.879436 24 6 0 1.345904 6.720246 9.346064 25 6 0 0.942439 7.281839 10.649984 26 6 0 0.409309 6.470500 11.659549 27 6 0 0.024213 7.012947 12.874883 28 6 0 0.174644 8.386442 13.099305 29 6 0 0.712792 9.206880 12.101830 30 6 0 1.092280 8.653147 10.889216 31 6 0 -0.220674 8.953037 14.357295 32 1 0 4.143854 5.700349 0.373402 33 1 0 5.982983 8.833379 2.414331 34 1 0 0.856069 6.508069 4.713178 35 1 0 -0.443254 10.491872 4.628146 36 1 0 3.765252 8.310248 6.711901 37 1 0 0.508620 4.673544 9.356831 38 1 0 0.301149 5.402503 11.506898 39 1 0 -0.386275 6.377528 13.651172 40 1 0 0.829955 10.270106 12.277841 41 1 0 1.509396 9.282308 10.112217 42 1 0 5.360598 8.120237 4.807236 43 1 0 5.603780 6.364115 4.909142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228263 0.000000 3 F 5.950728 5.303752 0.000000 4 O 2.854388 4.920707 4.232123 0.000000 5 H 3.745874 5.079006 4.343169 0.978015 0.000000 6 N 7.611270 6.969963 4.047511 4.816615 4.108368 7 N 5.598035 5.956645 4.027119 2.744880 1.927687 8 N 5.648618 6.165991 2.987282 2.949659 2.510107 9 N 2.566249 5.587140 5.273016 4.211310 5.162842 10 N 9.354094 11.583902 12.168015 11.763938 12.726636 11 C 6.850010 6.455879 4.488300 4.014734 3.157076 12 C 6.914228 6.766325 3.022511 4.249012 3.759410 13 C 4.685952 6.135707 2.785991 2.416379 2.488797 14 C 3.358839 4.913322 2.985765 1.375219 1.905510 15 C 3.723346 3.689863 2.415175 2.490164 2.933925 16 C 3.612170 2.338420 3.611517 2.802390 3.143258 17 C 4.722796 1.343208 3.999953 4.126750 4.357311 18 C 5.640187 2.402934 3.561391 5.045334 5.310906 19 C 5.841051 3.592330 2.339906 4.874565 5.120041 20 C 5.124002 4.060795 1.350449 3.804013 4.058733 21 C 2.868275 4.871731 3.226647 2.398699 3.203592 22 C 1.742231 5.013161 4.640349 2.912951 3.868763 23 C 1.714200 6.004248 7.031570 4.523100 5.440832 24 C 2.542478 6.113625 6.599459 4.952430 5.915347 25 C 3.988982 7.097592 7.631562 6.409296 7.373596 26 C 4.704868 8.064006 8.979596 7.375091 8.331322 27 C 6.080110 9.111211 10.010966 8.709544 9.670594 28 C 6.765950 9.304935 9.876739 9.180387 10.144139 29 C 6.299483 8.492299 8.675354 8.434118 9.383773 30 C 4.982981 7.359453 7.469765 7.048866 7.997765 31 C 8.196733 10.547275 11.127411 10.608474 11.571645 32 H 7.363199 6.709488 5.453148 4.593658 3.651266 33 H 7.417473 7.262350 2.767101 4.940256 4.603717 34 H 3.020746 2.591208 4.492819 2.425366 2.778144 35 H 6.284127 2.660958 4.490318 6.026021 6.335169 36 H 3.733026 5.617589 2.998140 3.325858 4.055232 37 H 2.445800 6.605168 8.070678 5.293645 6.157276 38 H 4.432134 8.173867 9.336516 7.230780 8.160570 39 H 6.776687 9.925323 11.032380 9.501237 10.452837 40 H 7.123159 8.895861 8.800160 9.049860 9.978370 41 H 4.920446 6.860558 6.531599 6.602168 7.519047 42 H 5.270036 6.508322 2.254724 3.352167 3.524776 43 H 4.698021 6.962087 3.828316 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618608 6.149665 0.000000 10 N 15.666267 14.235549 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400819 12 C 1.323162 2.200120 1.340183 7.188470 14.596678 13 C 3.609621 2.432538 1.452941 4.917574 12.381839 14 C 4.478377 2.869659 2.437476 3.778644 11.382381 15 C 4.911111 3.727087 3.281301 3.577966 10.926683 16 C 5.526914 4.202067 4.193247 3.978322 11.036348 17 C 6.101111 5.144506 5.121504 4.764402 11.226577 18 C 6.363301 5.813702 5.491119 5.028794 11.068662 19 C 5.631736 5.336333 4.736902 4.990726 11.295071 20 C 4.746034 4.253386 3.528993 4.469225 11.370853 21 C 5.770486 4.327651 3.756836 2.409102 9.955492 22 C 7.078309 5.392301 5.045521 1.301667 8.877460 23 C 9.190102 7.256632 7.183279 2.307289 7.767119 24 C 9.293316 7.566135 7.257019 1.377054 6.865378 25 C 10.618521 8.979277 8.586961 2.459695 5.389598 26 C 11.799360 10.040435 9.745712 3.737185 4.831677 27 C 13.031618 11.342206 10.983320 4.876916 3.509229 28 C 13.201687 11.689219 11.194525 5.074807 2.595170 29 C 12.166366 10.800976 10.209820 4.230101 3.509806 30 C 10.840910 9.427541 8.869360 2.846606 4.832451 31 C 14.559073 13.095053 12.565346 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554877 16.147040 33 H 2.151098 3.228110 2.128630 7.336023 14.520294 34 H 5.849499 4.196362 4.458598 4.074628 11.136830 35 H 7.392375 6.893768 6.575120 5.478548 10.800463 36 H 6.017955 4.873704 4.030629 2.576249 9.735541 37 H 10.051840 8.035412 8.076335 3.350232 7.729778 38 H 11.846193 9.955982 9.788991 4.091120 5.632957 39 H 13.942882 12.180171 11.882086 5.839030 3.491938 40 H 12.479349 11.273963 10.588531 4.862948 3.493083 41 H 10.062494 8.801845 8.150187 2.480951 5.648341 42 H 3.934205 3.308016 2.069228 4.966894 12.171378 43 H 4.155951 2.792353 2.085203 5.149387 12.511824 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612676 1.517839 0.000000 15 C 4.645779 4.114402 2.695700 1.577322 0.000000 16 C 5.022967 5.027893 3.891068 2.589663 1.476503 17 C 5.728843 5.713586 4.984849 3.826590 2.448515 18 C 6.293541 5.847198 5.306366 4.376055 2.812374 19 C 5.792015 4.945260 4.520711 3.905518 2.442020 20 C 4.865541 3.897028 3.187911 2.689654 1.467348 21 C 5.470438 4.785950 2.599131 1.467190 1.586449 22 C 6.606416 6.172044 3.887732 2.619482 2.679738 23 C 8.505371 8.404725 6.089226 4.792627 4.887780 24 C 8.791761 8.376048 6.050752 4.834721 4.713081 25 C 10.189203 9.647036 7.336396 6.189852 5.938073 26 C 11.279946 10.865291 8.500155 7.333224 7.179334 27 C 12.569598 12.058057 9.711141 8.584665 8.344883 28 C 12.872848 12.166376 9.906850 8.852487 8.463209 29 C 11.938295 11.099512 8.935625 7.939745 7.447950 30 C 10.575135 9.796231 7.606907 6.570275 6.118840 31 C 14.267919 13.502827 11.268909 10.247566 9.817217 32 H 1.080241 3.137399 4.463143 4.870781 5.412407 33 H 3.151307 1.079551 2.875807 4.062022 4.425237 34 H 5.110787 5.455522 4.160092 2.758290 2.217646 35 H 7.345399 6.894349 6.352766 5.386157 3.812805 36 H 5.942349 4.881282 2.756781 2.175372 2.211875 37 H 9.280263 9.329204 7.031029 5.733474 5.866058 38 H 11.216791 10.978751 8.584366 7.387152 7.378715 39 H 13.423847 12.994155 10.615812 9.476098 9.294743 40 H 12.359424 11.379124 9.330675 8.420104 7.826690 41 H 9.896110 8.990446 6.912986 5.949657 5.389197 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904367 3.175874 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741271 4.074193 3.658810 2.644541 22 C 3.098157 4.146369 4.664838 4.599384 3.857610 23 C 4.748971 5.607806 6.339717 6.639392 6.124059 24 C 4.809482 5.543552 5.970526 6.148646 5.720019 25 C 6.041046 6.588674 6.823315 7.024932 6.759412 26 C 7.158740 7.707348 8.051275 8.348518 8.088240 27 C 8.344413 8.780523 8.989930 9.289328 9.132090 28 C 8.571583 8.888133 8.870535 9.091367 9.043247 29 C 7.673153 7.947842 7.781462 7.900324 7.884348 30 C 6.366636 6.747127 6.681258 6.777091 6.654783 31 C 9.926489 10.166015 10.062856 10.287565 10.314731 32 H 5.547835 6.175635 6.866448 6.523627 5.705716 33 H 5.513026 6.113632 6.001945 4.919485 3.920847 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477890 4.395125 4.393094 3.715364 2.709104 37 H 5.579825 6.384016 7.202905 7.607934 7.135651 38 H 7.262732 7.902333 8.425720 8.775924 8.434519 39 H 9.230195 9.676620 9.956853 10.306505 10.140671 40 H 8.130255 8.300136 7.946802 7.990490 8.072199 41 H 5.773807 6.113692 5.892941 5.864485 5.763643 42 H 4.309115 5.251089 5.278642 4.281503 2.974921 43 H 4.676287 5.872759 6.294032 5.558818 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492868 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400060 31 C 8.829842 7.727399 6.620206 5.705432 4.229644 32 H 6.295528 7.319422 9.048562 9.453961 10.879261 33 H 5.003088 6.456276 8.792590 8.603299 9.779588 34 H 2.953563 3.063187 4.299883 4.663539 5.987642 35 H 4.923053 5.324879 6.754091 6.299603 6.963260 36 H 1.085130 2.130242 4.480261 3.914099 4.953221 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288238 4.840318 2.737451 2.738094 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953943 6.157763 5.889761 4.632821 3.404748 41 H 4.484938 3.744547 4.035294 2.679157 2.147676 42 H 2.758849 4.154231 6.485960 6.219221 7.372974 43 H 3.082864 4.119966 6.095537 6.159758 7.451683 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912895 13.228053 13.598468 12.713142 11.340788 33 H 11.050931 12.175551 12.169849 11.034584 9.786477 34 H 6.960824 8.219508 8.620891 7.867420 6.542217 35 H 8.144871 8.962707 8.750724 7.670958 6.703713 36 H 6.255097 7.325347 7.327838 6.258818 4.971149 37 H 2.922571 4.252545 5.282354 5.303569 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613425 9.736017 9.783834 8.717454 7.449363 43 H 8.518323 9.747080 10.032153 9.150838 7.832916 31 32 33 34 35 31 C 0.000000 32 H 15.005944 0.000000 33 H 13.458605 4.166973 0.000000 34 H 10.007309 5.504144 6.080873 0.000000 35 H 9.852608 7.880553 6.996292 4.191200 0.000000 36 H 8.645972 6.865237 4.864267 3.963091 5.178132 37 H 6.621976 9.745320 9.770935 5.004969 7.557742 38 H 4.582942 11.781758 11.257394 6.905422 8.589124 39 H 2.675683 14.045634 13.147823 9.024866 9.916959 40 H 2.676306 13.174987 11.220816 8.448535 7.758097 41 H 4.595894 10.705855 8.914705 6.105151 5.945664 42 H 11.092690 5.195691 2.573310 4.785261 6.272275 43 H 11.397121 4.810916 3.530600 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591433 2.279740 0.000000 39 H 8.314089 4.705929 2.453801 0.000000 40 H 6.590653 6.321159 4.956566 4.303187 0.000000 41 H 4.194751 4.776282 4.296264 4.955353 2.475341 42 H 2.491783 7.491341 8.824374 10.690126 8.997700 43 H 3.227623 6.971414 8.518977 10.597359 9.609573 41 42 43 41 H 0.000000 42 H 6.657702 0.000000 43 H 7.235455 1.775806 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): 0.3258613 0.0643691 0.0619615 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 2863.8726010020 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 = 2863.8384530206 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000010 -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 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001334 -0.000000241 -0.000000110 2 9 -0.000000292 -0.000001668 0.000000006 3 9 -0.000001189 0.000001121 0.000000104 4 8 0.000001057 0.000000651 -0.000000084 5 1 0.000001210 0.000000796 -0.000000126 6 7 -0.000000084 0.000002048 -0.000000015 7 7 0.000001000 0.000001361 -0.000000072 8 7 0.000000276 0.000001771 -0.000000021 9 7 0.000000107 -0.000000152 0.000000022 10 7 -0.000000966 -0.000001963 0.000000114 11 6 0.000000746 0.000001620 -0.000000139 12 6 -0.000000284 0.000002145 0.000000005 13 6 0.000000203 0.000001678 -0.000000019 14 6 0.000000501 0.000000963 -0.000000019 15 6 -0.000000338 0.000000123 0.000000067 16 6 0.000000023 -0.000000497 -0.000000013 17 6 -0.000000394 -0.000000935 0.000000070 18 6 -0.000001345 -0.000000841 0.000000102 19 6 -0.000001626 -0.000000102 0.000000177 20 6 -0.000000876 0.000000385 0.000000107 21 6 -0.000000031 0.000000597 -0.000000089 22 6 0.000000391 0.000000072 -0.000000062 23 6 0.000001130 -0.000000741 -0.000000091 24 6 0.000000512 -0.000000570 -0.000000054 25 6 0.000000174 -0.000000906 -0.000000006 26 6 0.000000620 -0.000001243 -0.000000032 27 6 0.000000366 -0.000001600 -0.000000040 28 6 -0.000000409 -0.000001409 0.000000044 29 6 -0.000000885 -0.000001051 0.000000044 30 6 -0.000000575 -0.000000757 0.000000077 31 6 -0.000000770 -0.000001707 0.000000078 32 1 0.000001067 0.000001433 -0.000000085 33 1 -0.000000744 0.000002384 0.000000048 34 1 0.000000609 -0.000000589 -0.000000059 35 1 -0.000001610 -0.000001368 0.000000154 36 1 -0.000000417 0.000000900 0.000000026 37 1 0.000001646 -0.000001056 -0.000000154 38 1 0.000001245 -0.000001262 -0.000000090 39 1 0.000000719 -0.000001785 -0.000000046 40 1 -0.000001490 -0.000001022 0.000000138 41 1 -0.000000963 -0.000000529 0.000000099 42 1 -0.000000306 0.000001890 0.000000013 43 1 0.000000655 0.000002054 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 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 0.000000264 RMS 0.000000054 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 25 73 DE= -9.09D-12 DEPred=-7.62D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 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 --- 0.00067 0.00159 0.00360 0.00862 0.01061 Eigenvalues --- 0.01156 0.01478 0.01535 0.01588 0.01809 Eigenvalues --- 0.01870 0.01926 0.01970 0.02041 0.02100 Eigenvalues --- 0.02121 0.02145 0.02152 0.02165 0.02199 Eigenvalues --- 0.02210 0.02216 0.02240 0.02262 0.02413 Eigenvalues --- 0.02463 0.02507 0.02571 0.02608 0.02793 Eigenvalues --- 0.02902 0.03545 0.04782 0.05353 0.05567 Eigenvalues --- 0.05788 0.05964 0.06618 0.07104 0.07514 Eigenvalues --- 0.07807 0.08272 0.09245 0.09940 0.12257 Eigenvalues --- 0.13110 0.14557 0.15590 0.15874 0.15965 Eigenvalues --- 0.16000 0.16006 0.16012 0.16055 0.16141 Eigenvalues --- 0.16627 0.17544 0.18250 0.19962 0.21053 Eigenvalues --- 0.21903 0.22194 0.22845 0.22947 0.23785 Eigenvalues --- 0.24094 0.24325 0.24587 0.24794 0.24932 Eigenvalues --- 0.25001 0.25267 0.26006 0.26738 0.27917 Eigenvalues --- 0.28407 0.29814 0.30546 0.30956 0.32155 Eigenvalues --- 0.32375 0.33223 0.34408 0.34821 0.34972 Eigenvalues --- 0.35043 0.35175 0.35262 0.35349 0.35413 Eigenvalues --- 0.35430 0.35491 0.35570 0.35746 0.35797 Eigenvalues --- 0.35983 0.36165 0.36633 0.40415 0.41011 Eigenvalues --- 0.42089 0.42545 0.43386 0.45851 0.46496 Eigenvalues --- 0.46660 0.47797 0.48373 0.48608 0.49065 Eigenvalues --- 0.50481 0.51360 0.51559 0.52742 0.53453 Eigenvalues --- 0.54467 0.56715 0.56898 0.58300 0.60395 Eigenvalues --- 0.64848 0.67840 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.82614246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.17868 -0.17868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59878 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.200442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726946 5.241217 7.313461 2 9 0 -1.081493 8.017228 3.886911 3 9 0 3.942255 9.708330 4.065631 4 8 0 3.113862 5.632785 4.849588 5 1 0 3.282220 5.418403 3.910327 6 7 0 5.206559 7.486686 0.927436 7 7 0 4.349703 6.049001 2.434253 8 7 0 4.957407 7.084163 3.062046 9 7 0 2.067101 7.504714 8.473853 10 7 0 -0.540305 9.410985 15.373964 11 6 0 4.523224 6.339391 1.157377 12 6 0 5.457220 7.928542 2.149193 13 6 0 4.960822 7.154145 4.513296 14 6 0 3.562572 6.916578 5.053939 15 6 0 2.450214 8.030550 4.955534 16 6 0 1.092337 7.559650 4.617181 17 6 0 0.152981 8.435612 4.211313 18 6 0 0.395542 9.854199 4.353807 19 6 0 1.685248 10.264619 4.333254 20 6 0 2.693385 9.394649 4.472620 21 6 0 3.119389 7.537974 6.306976 22 6 0 2.338102 6.871785 7.369182 23 6 0 1.066707 5.465523 8.879429 24 6 0 1.345893 6.720247 9.346062 25 6 0 0.942435 7.281838 10.649985 26 6 0 0.409324 6.470495 11.659555 27 6 0 0.024235 7.012938 12.874893 28 6 0 0.174652 8.386435 13.099312 29 6 0 0.712780 9.206879 12.101830 30 6 0 1.092262 8.653148 10.889212 31 6 0 -0.220658 8.953027 14.357305 32 1 0 4.143894 5.700299 0.373418 33 1 0 5.982903 8.833414 2.414324 34 1 0 0.856067 6.508083 4.713167 35 1 0 -0.443245 10.491889 4.628106 36 1 0 3.765250 8.310245 6.711906 37 1 0 0.508596 4.673552 9.356822 38 1 0 0.301177 5.402495 11.506907 39 1 0 -0.386237 6.377515 13.651188 40 1 0 0.829932 10.270105 12.277839 41 1 0 1.509364 9.282313 10.112209 42 1 0 5.360598 8.120236 4.807238 43 1 0 5.603779 6.364114 4.909152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228271 0.000000 3 F 5.950723 5.303755 0.000000 4 O 2.854389 4.920703 4.232126 0.000000 5 H 3.745877 5.079019 4.343183 0.978016 0.000000 6 N 7.611252 6.969905 4.047522 4.816597 4.108347 7 N 5.598039 5.956679 4.027170 2.744882 1.927684 8 N 5.648616 6.165981 2.987301 2.949654 2.510097 9 N 2.566249 5.587160 5.273002 4.211309 5.162845 10 N 9.354094 11.583947 12.167997 11.763937 12.726640 11 C 6.850003 6.455877 4.488343 4.014725 3.157063 12 C 6.914213 6.766262 3.022499 4.248995 3.759390 13 C 4.685955 6.135702 2.785991 2.416379 2.488790 14 C 3.358839 4.913321 2.985765 1.375217 1.905511 15 C 3.723347 3.689862 2.415174 2.490166 2.933939 16 C 3.612172 2.338420 3.611519 2.802389 3.143273 17 C 4.722801 1.343208 3.999954 4.126748 4.357325 18 C 5.640194 2.402932 3.561391 5.045334 5.310920 19 C 5.841056 3.592331 2.339906 4.874568 5.120058 20 C 5.124001 4.060794 1.350450 3.804014 4.058748 21 C 2.868275 4.871736 3.226637 2.398698 3.203594 22 C 1.742231 5.013171 4.640339 2.912950 3.868766 23 C 1.714200 6.004265 7.031561 4.523101 5.440835 24 C 2.542478 6.113648 6.599446 4.952430 5.915350 25 C 3.988982 7.097623 7.631547 6.409296 7.373599 26 C 4.704868 8.064052 8.979581 7.375089 8.331324 27 C 6.080110 9.111259 10.010950 8.709543 9.670597 28 C 6.765950 9.304974 9.876722 9.180386 10.144143 29 C 6.299482 8.492325 8.675336 8.434118 9.383778 30 C 4.982980 7.359472 7.469748 7.048867 7.997770 31 C 8.196733 10.547318 11.127394 10.608474 11.571649 32 H 7.363192 6.709505 5.453202 4.593650 3.651256 33 H 7.417452 7.262256 2.767044 4.940236 4.603696 34 H 3.020746 2.591208 4.492822 2.425365 2.778160 35 H 6.284140 2.660954 4.490318 6.026023 6.335184 36 H 3.733026 5.617595 2.998124 3.325856 4.055232 37 H 2.445801 6.605186 8.070670 5.293647 6.157280 38 H 4.432134 8.173919 9.336502 7.230777 8.160570 39 H 6.776687 9.925379 11.032365 9.501236 10.452839 40 H 7.123159 8.895880 8.800143 9.049861 9.978376 41 H 4.920445 6.860562 6.531582 6.602169 7.519052 42 H 5.270041 6.508314 2.254711 3.352167 3.524770 43 H 4.698025 6.962085 3.828312 2.595780 2.698454 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173428 6.618620 6.149665 0.000000 10 N 15.666255 14.235562 13.682918 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323161 2.200120 1.340183 7.188453 14.596661 13 C 3.609621 2.432536 1.452940 4.917573 12.381834 14 C 4.478364 2.869673 2.437475 3.778643 11.382380 15 C 4.911090 3.727124 3.281305 3.577966 10.926686 16 C 5.526877 4.202103 4.193244 3.978329 11.036364 17 C 6.101062 5.144543 5.121497 4.764418 11.226610 18 C 6.363256 5.813743 5.491116 5.028814 11.068699 19 C 5.631708 5.336381 4.736907 4.990735 11.295089 20 C 4.746019 4.253433 3.529003 4.469223 11.370854 21 C 5.770473 4.327666 3.756837 2.409102 9.955491 22 C 7.078294 5.392313 5.045521 1.301668 8.877460 23 C 9.190085 7.256638 7.183278 2.307289 7.767119 24 C 9.293300 7.566144 7.257018 1.377054 6.865378 25 C 10.618506 8.979288 8.586960 2.459695 5.389597 26 C 11.799343 10.040440 9.745707 3.737183 4.831677 27 C 13.031602 11.342213 10.983315 4.876915 3.509229 28 C 13.201674 11.689231 11.194523 5.074807 2.595170 29 C 12.166355 10.800992 10.209822 4.230102 3.509806 30 C 10.840898 9.427558 8.869362 2.846607 4.832451 31 C 14.559060 13.095065 12.565344 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147051 33 H 2.151097 3.228111 2.128630 7.335996 14.520265 34 H 5.849462 4.196391 4.458594 4.074633 11.136843 35 H 7.392327 6.893808 6.575118 5.478578 10.800520 36 H 6.017949 4.873718 4.030632 2.576246 9.735537 37 H 10.051822 8.035417 8.076333 3.350232 7.729777 38 H 11.846174 9.955982 9.788982 4.091116 5.632957 39 H 13.942865 12.180176 11.882079 5.839028 3.491938 40 H 12.479340 11.273983 10.588537 4.862950 3.493083 41 H 10.062484 8.801865 8.150193 2.480955 5.648342 42 H 3.934206 3.308018 2.069229 4.966895 12.171375 43 H 4.155961 2.792334 2.085202 5.149383 12.511813 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612661 1.517839 0.000000 15 C 4.645793 4.114371 2.695702 1.577326 0.000000 16 C 5.022973 5.027848 3.891066 2.589664 1.476502 17 C 5.728847 5.713529 4.984845 3.826590 2.448514 18 C 6.293552 5.847142 5.306365 4.376058 2.812374 19 C 5.792039 4.945215 4.520712 3.905522 2.442022 20 C 4.865568 3.896995 3.187912 2.689657 1.467347 21 C 5.470441 4.785933 2.599131 1.467189 1.586449 22 C 6.606415 6.172027 3.887733 2.619481 2.679739 23 C 8.505365 8.404710 6.089227 4.792627 4.887781 24 C 8.791760 8.376032 6.050751 4.834721 4.713082 25 C 10.189203 9.647019 7.336394 6.189851 5.938075 26 C 11.279943 10.865273 8.500149 7.333221 7.179338 27 C 12.569596 12.058039 9.711134 8.584662 8.344887 28 C 12.872850 12.166359 9.906847 8.852485 8.463211 29 C 11.938300 11.099497 8.935626 7.939745 7.447950 30 C 10.575140 9.796217 7.606909 6.570275 6.118840 31 C 14.267923 13.502810 11.268905 10.247564 9.817220 32 H 1.080241 3.137398 4.463141 4.870785 5.412431 33 H 3.151306 1.079551 2.875809 4.061998 4.425182 34 H 5.110787 5.455482 4.160091 2.758290 2.217645 35 H 7.345408 6.894291 6.352767 5.386163 3.812808 36 H 5.942355 4.881272 2.756781 2.175371 2.211875 37 H 9.280256 9.329189 7.031031 5.733475 5.866059 38 H 11.216784 10.978730 8.584356 7.387147 7.378721 39 H 13.423844 12.994136 10.615802 9.476095 9.294750 40 H 12.359433 11.379112 9.330679 8.420106 7.826689 41 H 9.896118 8.990433 6.912993 5.949660 5.389193 42 H 4.146576 2.666700 1.086073 2.177740 2.915540 43 H 3.904360 3.175892 1.092815 2.119600 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446211 0.000000 19 C 2.783705 2.389137 1.353592 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639094 3.741275 4.074201 3.658815 2.644539 22 C 3.098161 4.146378 4.664849 4.599391 3.857609 23 C 4.748977 5.607819 6.339731 6.639399 6.124058 24 C 4.809491 5.543570 5.970546 6.148656 5.720017 25 C 6.041057 6.588697 6.823341 7.024944 6.759411 26 C 7.158757 7.707381 8.051311 8.348536 8.088242 27 C 8.344432 8.780558 8.989968 9.289348 9.132092 28 C 8.571596 8.888162 8.870568 9.091383 9.043248 29 C 7.673161 7.947861 7.781486 7.900334 7.884345 30 C 6.366641 6.747141 6.681277 6.777098 6.654779 31 C 9.926504 10.166046 10.062892 10.287582 10.314731 32 H 5.547856 6.175658 6.866478 6.523669 5.705756 33 H 5.512956 6.113542 6.001850 4.919398 3.920777 34 H 1.082050 2.112240 3.396722 3.865674 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326644 36 H 3.477891 4.395130 4.393103 3.715369 2.709101 37 H 5.579831 6.384029 7.202919 7.607941 7.135649 38 H 7.262753 7.902371 8.425759 8.775944 8.434522 39 H 9.230217 9.676661 9.956897 10.306528 10.140675 40 H 8.130259 8.300149 7.946820 7.990496 8.072195 41 H 5.773804 6.113694 5.892949 5.864484 5.763635 42 H 4.309110 5.251082 5.278638 4.281499 2.974916 43 H 4.676287 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217091 1.367488 0.000000 25 C 4.864819 3.588829 2.539549 1.475933 0.000000 26 C 6.093773 4.721072 3.028403 2.508345 1.400613 27 C 7.279641 5.973839 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521982 4.950442 3.765425 2.422060 30 C 5.133201 4.137147 3.768400 2.486312 1.400061 31 C 8.829841 7.727398 6.620206 5.705432 4.229643 32 H 6.295535 7.319425 9.048559 9.453964 10.879266 33 H 5.003061 6.456251 8.792568 8.603274 9.779561 34 H 2.953562 3.063188 4.299888 4.663545 5.987650 35 H 4.923066 5.324898 6.754114 6.299635 6.963301 36 H 1.085130 2.130241 4.480260 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288233 4.840315 2.737453 2.738094 2.162743 39 H 8.220312 6.865124 5.070746 4.653155 3.404466 40 H 6.953946 6.157765 5.889759 4.632821 3.404748 41 H 4.484941 3.744549 4.035291 2.679157 2.147676 42 H 2.758851 4.154235 6.485964 6.219223 7.372975 43 H 3.082864 4.119966 6.095538 6.159755 7.451678 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598477 12.713154 11.340798 33 H 11.050904 12.175523 12.169820 11.034557 9.786450 34 H 6.960840 8.219524 8.620902 7.867424 6.542219 35 H 8.144923 8.962763 8.750775 7.670997 6.703746 36 H 6.255090 7.325340 7.327834 6.258818 4.971150 37 H 2.922574 4.252547 5.282353 5.303566 4.304193 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613420 9.736012 9.783832 8.717458 7.449369 43 H 8.518311 9.747067 10.032144 9.150835 7.832916 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458576 4.166973 0.000000 34 H 10.007321 5.504157 6.080814 0.000000 35 H 9.852662 7.880580 6.996195 4.191200 0.000000 36 H 8.645968 6.865247 4.864247 3.963091 5.178148 37 H 6.621975 9.745314 9.770914 5.004974 7.557764 38 H 4.582942 11.781755 11.257366 6.905442 8.589179 39 H 2.675683 14.045636 13.147794 9.024887 9.917022 40 H 2.676306 13.175003 11.220789 8.448536 7.758130 41 H 4.595895 10.705868 8.914678 6.105145 5.945683 42 H 11.092688 5.195693 2.573311 4.785257 6.272274 43 H 11.397110 4.810904 3.530630 4.753936 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591422 2.279748 0.000000 39 H 8.314080 4.705932 2.453802 0.000000 40 H 6.590656 6.321156 4.956566 4.303186 0.000000 41 H 4.194758 4.776277 4.296264 4.955353 2.475341 42 H 2.491786 7.491346 8.824365 10.690118 8.997708 43 H 3.227620 6.971417 8.518959 10.597342 9.609574 41 42 43 41 H 0.000000 42 H 6.657713 0.000000 43 H 7.235462 1.775805 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): 0.3258606 0.0643691 0.0619615 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 2863.8721680723 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 = 2863.8380201027 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000041 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 4.00D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3270 1783. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001152 -0.000000297 -0.000000048 2 9 -0.000000290 -0.000001739 0.000000014 3 9 -0.000001277 0.000001181 0.000000113 4 8 0.000001039 0.000000350 -0.000000415 5 1 0.000001163 0.000000781 0.000000126 6 7 0.000000199 0.000001986 -0.000000213 7 7 0.000000764 0.000001679 -0.000000225 8 7 0.000000171 0.000001934 -0.000000290 9 7 0.000000042 -0.000000091 -0.000000019 10 7 -0.000001057 -0.000001922 0.000000147 11 6 0.000000489 0.000001256 -0.000000020 12 6 -0.000000121 0.000002168 0.000000504 13 6 0.000000384 0.000001579 0.000000118 14 6 0.000000372 0.000001599 -0.000000046 15 6 -0.000000199 -0.000000337 0.000000002 16 6 0.000000029 -0.000000210 -0.000000011 17 6 -0.000000476 -0.000001089 -0.000000021 18 6 -0.000001281 -0.000000794 0.000000277 19 6 -0.000001455 -0.000000249 -0.000000020 20 6 -0.000001000 0.000000626 0.000000040 21 6 -0.000000032 0.000000515 0.000000222 22 6 0.000000645 0.000000164 -0.000000141 23 6 0.000001300 -0.000000711 -0.000000089 24 6 0.000000420 -0.000000665 0.000000002 25 6 0.000000209 -0.000000802 -0.000000021 26 6 0.000000687 -0.000001296 -0.000000139 27 6 0.000000266 -0.000001444 0.000000117 28 6 -0.000000438 -0.000001541 -0.000000071 29 6 -0.000000867 -0.000000929 0.000000196 30 6 -0.000000584 -0.000000953 0.000000009 31 6 -0.000000644 -0.000001741 0.000000072 32 1 0.000001015 0.000001454 -0.000000130 33 1 -0.000000721 0.000002354 0.000000089 34 1 0.000000602 -0.000000661 -0.000000058 35 1 -0.000001606 -0.000001347 0.000000202 36 1 -0.000000421 0.000000935 -0.000000032 37 1 0.000001653 -0.000001071 -0.000000164 38 1 0.000001193 -0.000001261 -0.000000104 39 1 0.000000686 -0.000001782 -0.000000107 40 1 -0.000001468 -0.000001058 0.000000123 41 1 -0.000000930 -0.000000507 0.000000116 42 1 -0.000000302 0.000001858 0.000000018 43 1 0.000000686 0.000002075 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 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 0.000000312 RMS 0.000000076 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 25 74 DE= 2.41D-11 DEPred=-2.20D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 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 --- 0.00061 0.00183 0.00273 0.00897 0.01092 Eigenvalues --- 0.01219 0.01480 0.01543 0.01618 0.01807 Eigenvalues --- 0.01874 0.01934 0.01971 0.02047 0.02101 Eigenvalues --- 0.02121 0.02152 0.02165 0.02192 0.02201 Eigenvalues --- 0.02211 0.02219 0.02229 0.02267 0.02421 Eigenvalues --- 0.02484 0.02501 0.02575 0.02603 0.02803 Eigenvalues --- 0.02896 0.03537 0.04831 0.05416 0.05606 Eigenvalues --- 0.05835 0.05971 0.06663 0.07082 0.07509 Eigenvalues --- 0.08019 0.08289 0.09251 0.10018 0.12327 Eigenvalues --- 0.12972 0.14485 0.15659 0.15859 0.15966 Eigenvalues --- 0.16000 0.16007 0.16012 0.16038 0.16150 Eigenvalues --- 0.16624 0.17551 0.18237 0.20021 0.21041 Eigenvalues --- 0.21990 0.22271 0.22761 0.22949 0.23873 Eigenvalues --- 0.24082 0.24375 0.24598 0.24813 0.24955 Eigenvalues --- 0.25002 0.25281 0.26002 0.26653 0.27892 Eigenvalues --- 0.28450 0.29754 0.30624 0.31165 0.32220 Eigenvalues --- 0.32334 0.33231 0.34382 0.34800 0.34977 Eigenvalues --- 0.35051 0.35185 0.35261 0.35345 0.35418 Eigenvalues --- 0.35429 0.35495 0.35565 0.35747 0.35803 Eigenvalues --- 0.35984 0.36167 0.36543 0.40418 0.41023 Eigenvalues --- 0.42105 0.42551 0.44060 0.45852 0.46392 Eigenvalues --- 0.46642 0.47794 0.48107 0.48786 0.49093 Eigenvalues --- 0.50358 0.51282 0.51556 0.52705 0.53589 Eigenvalues --- 0.54449 0.56693 0.57344 0.58275 0.60574 Eigenvalues --- 0.64816 0.67928 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.67925153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23761 0.76239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59878 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00001 -0.00000 -0.00001 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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1.86624 A3 1.79424 0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 -0.00000 0.00000 -0.00000 2.00030 A10 2.15898 0.00000 -0.00000 0.00000 -0.00000 2.15898 A11 2.12390 0.00000 0.00000 -0.00000 0.00000 2.12391 A12 1.92612 -0.00000 -0.00000 0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 -0.00000 0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 -0.00000 0.00000 1.90538 A18 1.96266 0.00000 -0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 -0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 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-0.00162 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 -3.13890 -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 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.123411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726922 5.241230 7.313453 2 9 0 -1.081503 8.017197 3.886890 3 9 0 3.942231 9.708333 4.065606 4 8 0 3.113870 5.632788 4.849594 5 1 0 3.282230 5.418403 3.910335 6 7 0 5.206589 7.486683 0.927445 7 7 0 4.349714 6.049008 2.434261 8 7 0 4.957414 7.084172 3.062055 9 7 0 2.067094 7.504720 8.473852 10 7 0 -0.540267 9.410977 15.373983 11 6 0 4.523249 6.339390 1.157385 12 6 0 5.457239 7.928545 2.149202 13 6 0 4.960819 7.154160 4.513305 14 6 0 3.562568 6.916586 5.053939 15 6 0 2.450202 8.030545 4.955521 16 6 0 1.092330 7.559636 4.617163 17 6 0 0.152967 8.435591 4.211295 18 6 0 0.395517 9.854179 4.353794 19 6 0 1.685221 10.264606 4.333238 20 6 0 2.693365 9.394646 4.472602 21 6 0 3.119373 7.537984 6.306971 22 6 0 2.338088 6.871794 7.369178 23 6 0 1.066690 5.465533 8.879423 24 6 0 1.345884 6.720253 9.346060 25 6 0 0.942434 7.281841 10.649987 26 6 0 0.409291 6.470502 11.659545 27 6 0 0.024212 7.012943 12.874886 28 6 0 0.174672 8.386433 13.099323 29 6 0 0.712831 9.206871 12.101854 30 6 0 1.092302 8.653143 10.889233 31 6 0 -0.220628 8.953022 14.357321 32 1 0 4.143925 5.700295 0.373426 33 1 0 5.982920 8.833417 2.414334 34 1 0 0.856069 6.508065 4.713145 35 1 0 -0.443273 10.491863 4.628100 36 1 0 3.765224 8.310264 6.711900 37 1 0 0.508577 4.673561 9.356814 38 1 0 0.301109 5.402508 11.506883 39 1 0 -0.386285 6.377523 13.651171 40 1 0 0.830016 10.270092 12.277877 41 1 0 1.509428 9.282305 10.112239 42 1 0 5.360587 8.120255 4.807245 43 1 0 5.603780 6.364136 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228248 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854390 4.920707 4.232126 0.000000 5 H 3.745876 5.079020 4.343179 0.978015 0.000000 6 N 7.611257 6.969925 4.047516 4.816602 4.108353 7 N 5.598040 5.956679 4.027156 2.744883 1.927687 8 N 5.648619 6.165988 2.987295 2.949656 2.510100 9 N 2.566249 5.587174 5.273015 4.211308 5.162845 10 N 9.354095 11.583992 12.168016 11.763936 12.726640 11 C 6.850005 6.455887 4.488330 4.014728 3.157067 12 C 6.914218 6.766281 3.022499 4.248999 3.759396 13 C 4.685960 6.135706 2.785992 2.416379 2.488792 14 C 3.358841 4.913323 2.985766 1.375219 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933934 16 C 3.612159 2.338420 3.611517 2.802390 3.143270 17 C 4.722781 1.343208 3.999952 4.126751 4.357325 18 C 5.640170 2.402933 3.561391 5.045335 5.310920 19 C 5.841038 3.592329 2.339906 4.874566 5.120055 20 C 5.123993 4.060794 1.350449 3.804014 4.058745 21 C 2.868276 4.871734 3.226644 2.398698 3.203594 22 C 1.742231 5.013171 4.640346 2.912950 3.868765 23 C 1.714200 6.004257 7.031566 4.523101 5.440834 24 C 2.542478 6.113657 6.599457 4.952430 5.915350 25 C 3.988982 7.097644 7.631561 6.409296 7.373599 26 C 4.704868 8.064049 8.979595 7.375089 8.331323 27 C 6.080110 9.111268 10.010965 8.709543 9.670596 28 C 6.765950 9.305011 9.876739 9.180386 10.144143 29 C 6.299483 8.492385 8.675355 8.434118 9.383779 30 C 4.982981 7.359528 7.469766 7.048867 7.997771 31 C 8.196733 10.547360 11.127412 10.608473 11.571650 32 H 7.363193 6.709513 5.453186 4.593653 3.651260 33 H 7.417459 7.262280 2.767054 4.940240 4.603701 34 H 3.020738 2.591208 4.492818 2.425365 2.778152 35 H 6.284108 2.660958 4.490318 6.026021 6.335183 36 H 3.733029 5.617591 2.998133 3.325857 4.055232 37 H 2.445800 6.605174 8.070675 5.293647 6.157278 38 H 4.432134 8.173891 9.336514 7.230778 8.160569 39 H 6.776687 9.925373 11.032380 9.501236 10.452838 40 H 7.123160 8.895960 8.800162 9.049860 9.978377 41 H 4.920447 6.860641 6.531601 6.602170 7.519055 42 H 5.270046 6.508318 2.254718 3.352167 3.524772 43 H 4.698034 6.962088 3.828315 2.595779 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618619 6.149664 0.000000 10 N 15.666261 14.235560 13.682913 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400828 12 C 1.323162 2.200120 1.340183 7.188457 14.596661 13 C 3.609621 2.432536 1.452941 4.917568 12.381822 14 C 4.478367 2.869670 2.437475 3.778643 11.382379 15 C 4.911095 3.727115 3.281303 3.577976 10.926703 16 C 5.526886 4.202096 4.193245 3.978345 11.036395 17 C 6.101081 5.144542 5.121503 4.764430 11.226645 18 C 6.363279 5.813744 5.491123 5.028818 11.068726 19 C 5.631724 5.336376 4.736910 4.990739 11.295111 20 C 4.746025 4.253425 3.529002 4.469232 11.370873 21 C 5.770477 4.327664 3.756837 2.409101 9.955489 22 C 7.078298 5.392311 5.045521 1.301668 8.877460 23 C 9.190090 7.256638 7.183279 2.307289 7.767120 24 C 9.293306 7.566144 7.257018 1.377054 6.865378 25 C 10.618512 8.979287 8.586959 2.459695 5.389598 26 C 11.799350 10.040441 9.745709 3.737185 4.831677 27 C 13.031608 11.342213 10.983316 4.876917 3.509229 28 C 13.201680 11.689230 11.194520 5.074807 2.595170 29 C 12.166361 10.800990 10.209815 4.230100 3.509806 30 C 10.840904 9.427555 8.869356 2.846605 4.832451 31 C 14.559066 13.095063 12.565340 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147059 33 H 2.151098 3.228110 2.128630 7.336000 14.520264 34 H 5.849465 4.196380 4.458591 4.074655 11.136881 35 H 7.392353 6.893810 6.575125 5.478574 10.800543 36 H 6.017952 4.873716 4.030632 2.576242 9.735528 37 H 10.051827 8.035417 8.076335 3.350232 7.729781 38 H 11.846182 9.955985 9.788988 4.091121 5.632957 39 H 13.942872 12.180176 11.882081 5.839030 3.491938 40 H 12.479346 11.273979 10.588526 4.862947 3.493083 41 H 10.062490 8.801862 8.150184 2.480950 5.648341 42 H 3.934206 3.308018 2.069228 4.966889 12.171360 43 H 4.155959 2.792338 2.085202 5.149374 12.511790 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612664 1.517839 0.000000 15 C 4.645790 4.114377 2.695701 1.577323 0.000000 16 C 5.022974 5.027858 3.891068 2.589664 1.476503 17 C 5.728855 5.713547 4.984848 3.826591 2.448514 18 C 6.293563 5.847163 5.306367 4.376056 2.812374 19 C 5.792043 4.945231 4.520712 3.905518 2.442020 20 C 4.865565 3.897004 3.187912 2.689655 1.467348 21 C 5.470442 4.785938 2.599132 1.467190 1.586450 22 C 6.606417 6.172031 3.887732 2.619482 2.679741 23 C 8.505368 8.404714 6.089228 4.792628 4.887780 24 C 8.791763 8.376035 6.050748 4.834721 4.713089 25 C 10.189207 9.647022 7.336388 6.189852 5.938086 26 C 11.279946 10.865279 8.500150 7.333223 7.179344 27 C 12.569600 12.058044 9.711132 8.584664 8.344896 28 C 12.872855 12.166361 9.906837 8.852485 8.463227 29 C 11.938306 11.099496 8.935609 7.939743 7.447972 30 C 10.575145 9.796216 7.606894 6.570273 6.118860 31 C 14.267927 13.502811 11.268894 10.247563 9.817237 32 H 1.080241 3.137399 4.463142 4.870785 5.412426 33 H 3.151307 1.079551 2.875808 4.062003 4.425193 34 H 5.110782 5.455486 4.160090 2.758290 2.217646 35 H 7.345422 6.894314 6.352766 5.386158 3.812806 36 H 5.942355 4.881275 2.756782 2.175371 2.211875 37 H 9.280259 9.329193 7.031032 5.733476 5.866057 38 H 11.216787 10.978740 8.584365 7.387153 7.378721 39 H 13.423847 12.994142 10.615804 9.476097 9.294755 40 H 12.359439 11.379108 9.330657 8.420102 7.826715 41 H 9.896124 8.990430 6.912971 5.949656 5.389221 42 H 4.146576 2.666700 1.086073 2.177740 2.915540 43 H 3.904361 3.175888 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644539 22 C 3.098165 4.146376 4.664841 4.599384 3.857609 23 C 4.748977 5.607811 6.339717 6.639388 6.124056 24 C 4.809503 5.543576 5.970545 6.148655 5.720023 25 C 6.041077 6.588714 6.823349 7.024951 6.759422 26 C 7.158764 7.707379 8.051301 8.348532 8.088248 27 C 8.344444 8.780565 8.989967 9.289350 9.132101 28 C 8.571624 8.888191 8.870588 9.091399 9.043264 29 C 7.673201 7.947908 7.781525 7.900364 7.884368 30 C 6.366680 6.747187 6.681314 6.777125 6.654801 31 C 9.926534 10.166078 10.062916 10.287602 10.314749 32 H 5.547854 6.175664 6.866487 6.523670 5.705751 33 H 5.512971 6.113566 6.001878 4.919422 3.920794 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310008 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715360 2.709100 37 H 5.579828 6.384018 7.202902 7.607929 7.135647 38 H 7.262745 7.902350 8.425732 8.775929 8.434522 39 H 9.230222 9.676657 9.956885 10.306523 10.140680 40 H 8.130309 8.300213 7.946878 7.990538 8.072223 41 H 5.773857 6.113759 5.893007 5.864527 5.763665 42 H 4.309112 5.251085 5.278639 4.281500 2.974917 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400614 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295535 7.319426 9.048561 9.453968 10.879271 33 H 5.003067 6.456256 8.792573 8.603278 9.779565 34 H 2.953567 3.063199 4.299896 4.663565 5.987677 35 H 4.923053 5.324883 6.754090 6.299624 6.963300 36 H 1.085130 2.130240 4.480261 3.914094 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653156 3.404466 40 H 6.953940 6.157763 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758851 4.154233 6.485965 6.219219 7.372968 43 H 3.082864 4.119964 6.095539 6.159748 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598484 12.713163 11.340807 33 H 11.050911 12.175529 12.169822 11.034554 9.786448 34 H 6.960854 8.219544 8.620936 7.867470 6.542264 35 H 8.144902 8.962752 8.750790 7.671036 6.703780 36 H 6.255093 7.325340 7.327826 6.258803 4.971135 37 H 2.922571 4.252546 5.282356 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613421 9.736010 9.783820 8.717437 7.449349 43 H 8.518310 9.747061 10.032125 9.150806 7.832889 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458576 4.166973 0.000000 34 H 10.007358 5.504149 6.080823 0.000000 35 H 9.852683 7.880593 6.996224 4.191200 0.000000 36 H 8.645959 6.865246 4.864252 3.963095 5.178131 37 H 6.621978 9.745316 9.770919 5.004979 7.557737 38 H 4.582942 11.781756 11.257379 6.905440 8.589138 39 H 2.675683 14.045638 13.147802 9.024898 9.916998 40 H 2.676306 13.175014 11.220782 8.448591 7.758192 41 H 4.595894 10.705879 8.914672 6.105202 5.945743 42 H 11.092674 5.195693 2.573310 4.785258 6.272273 43 H 11.397089 4.810906 3.530623 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591433 2.279738 0.000000 39 H 8.314084 4.705929 2.453800 0.000000 40 H 6.590635 6.321162 4.956566 4.303187 0.000000 41 H 4.194733 4.776284 4.296264 4.955353 2.475341 42 H 2.491786 7.491347 8.824376 10.690121 8.997679 43 H 3.227622 6.971419 8.518972 10.597343 9.609536 41 42 43 41 H 0.000000 42 H 6.657684 0.000000 43 H 7.235425 1.775805 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): 0.3258600 0.0643690 0.0619615 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 2863.8716790885 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 = 2863.8375311297 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 2.89D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2416 2036. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2463 1707. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001316 -0.000000263 -0.000000126 2 9 -0.000000178 -0.000001665 0.000000066 3 9 -0.000001386 0.000001145 0.000000181 4 8 0.000001113 0.000000572 -0.000000158 5 1 0.000001199 0.000000787 -0.000000072 6 7 0.000000001 0.000001964 -0.000000106 7 7 0.000000919 0.000001581 -0.000000079 8 7 0.000000100 0.000001667 -0.000000004 9 7 -0.000000030 -0.000000125 -0.000000010 10 7 -0.000001056 -0.000001914 0.000000184 11 6 0.000000619 0.000001631 -0.000000057 12 6 -0.000000110 0.000002047 0.000000147 13 6 0.000000405 0.000001707 -0.000000107 14 6 0.000000340 0.000000756 -0.000000080 15 6 -0.000000204 0.000000489 -0.000000037 16 6 -0.000000018 -0.000000473 -0.000000003 17 6 -0.000000632 -0.000000952 0.000000034 18 6 -0.000001285 -0.000001100 0.000000161 19 6 -0.000001266 -0.000000029 0.000000139 20 6 -0.000001002 0.000000454 -0.000000054 21 6 0.000000040 0.000000555 0.000000106 22 6 0.000000430 0.000000018 -0.000000013 23 6 0.000001292 -0.000000671 -0.000000092 24 6 0.000000469 -0.000000601 -0.000000038 25 6 0.000000217 -0.000000848 -0.000000025 26 6 0.000000715 -0.000001218 -0.000000047 27 6 0.000000388 -0.000001277 0.000000055 28 6 -0.000000491 -0.000001426 0.000000160 29 6 -0.000001007 -0.000001175 0.000000220 30 6 -0.000000644 -0.000000849 0.000000045 31 6 -0.000000597 -0.000001864 -0.000000255 32 1 0.000001015 0.000001451 -0.000000135 33 1 -0.000000709 0.000002452 0.000000059 34 1 0.000000582 -0.000000688 -0.000000014 35 1 -0.000001687 -0.000001296 0.000000124 36 1 -0.000000379 0.000000937 0.000000035 37 1 0.000001629 -0.000001068 -0.000000137 38 1 0.000001295 -0.000001329 -0.000000106 39 1 0.000000753 -0.000001788 -0.000000064 40 1 -0.000001545 -0.000001031 0.000000101 41 1 -0.000000973 -0.000000514 0.000000055 42 1 -0.000000323 0.000001920 0.000000026 43 1 0.000000683 0.000002031 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 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 0.000000302 RMS 0.000000082 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 25 75 DE= 5.00D-12 DEPred=-3.12D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 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 --- 0.00139 0.00238 0.00302 0.00920 0.01086 Eigenvalues --- 0.01209 0.01477 0.01531 0.01587 0.01809 Eigenvalues --- 0.01874 0.01938 0.01985 0.02039 0.02100 Eigenvalues --- 0.02123 0.02151 0.02153 0.02165 0.02200 Eigenvalues --- 0.02210 0.02221 0.02236 0.02266 0.02429 Eigenvalues --- 0.02485 0.02513 0.02575 0.02619 0.02752 Eigenvalues --- 0.02888 0.03533 0.04787 0.05175 0.05549 Eigenvalues --- 0.05776 0.05888 0.06574 0.07043 0.07450 Eigenvalues --- 0.07901 0.08303 0.09222 0.10014 0.12334 Eigenvalues --- 0.13028 0.14626 0.15609 0.15866 0.15965 Eigenvalues --- 0.15999 0.16006 0.16011 0.16040 0.16153 Eigenvalues --- 0.16592 0.17617 0.18191 0.19919 0.21040 Eigenvalues --- 0.21951 0.22157 0.22861 0.22956 0.23874 Eigenvalues --- 0.24076 0.24339 0.24580 0.24860 0.24963 Eigenvalues --- 0.25000 0.25097 0.25988 0.26627 0.27996 Eigenvalues --- 0.28347 0.29754 0.30307 0.31170 0.32082 Eigenvalues --- 0.32378 0.33232 0.34383 0.34727 0.34975 Eigenvalues --- 0.35012 0.35183 0.35268 0.35357 0.35416 Eigenvalues --- 0.35431 0.35493 0.35563 0.35751 0.35802 Eigenvalues --- 0.35983 0.36167 0.36733 0.39267 0.40376 Eigenvalues --- 0.42076 0.42548 0.43666 0.45853 0.46499 Eigenvalues --- 0.46660 0.47805 0.48345 0.48760 0.49050 Eigenvalues --- 0.50298 0.51369 0.51507 0.52768 0.53472 Eigenvalues --- 0.54447 0.56754 0.57207 0.58448 0.60694 Eigenvalues --- 0.64819 0.67875 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.51943270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36105 0.63895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 -0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 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0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000158 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.401074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726959 5.241213 7.313466 2 9 0 -1.081503 8.017222 3.886940 3 9 0 3.942244 9.708323 4.065603 4 8 0 3.113865 5.632783 4.849588 5 1 0 3.282208 5.418407 3.910324 6 7 0 5.206588 7.486683 0.927433 7 7 0 4.349671 6.049026 2.434243 8 7 0 4.957404 7.084168 3.062041 9 7 0 2.067105 7.504715 8.473852 10 7 0 -0.540323 9.410992 15.373953 11 6 0 4.523212 6.339410 1.157368 12 6 0 5.457254 7.928530 2.149192 13 6 0 4.960821 7.154145 4.513292 14 6 0 3.562572 6.916578 5.053936 15 6 0 2.450214 8.030544 4.955533 16 6 0 1.092335 7.559644 4.617188 17 6 0 0.152974 8.435606 4.211332 18 6 0 0.395535 9.854193 4.353831 19 6 0 1.685241 10.264611 4.333261 20 6 0 2.693381 9.394644 4.472613 21 6 0 3.119393 7.537973 6.306975 22 6 0 2.338109 6.871784 7.369183 23 6 0 1.066721 5.465519 8.879433 24 6 0 1.345900 6.720247 9.346063 25 6 0 0.942437 7.281839 10.649984 26 6 0 0.409321 6.470497 11.659553 27 6 0 0.024226 7.012943 12.874888 28 6 0 0.174645 8.386440 13.099306 29 6 0 0.712779 9.206881 12.101826 30 6 0 1.092265 8.653149 10.889211 31 6 0 -0.220670 8.953033 14.357297 32 1 0 4.143867 5.700331 0.373406 33 1 0 5.982963 8.833385 2.414329 34 1 0 0.856067 6.508076 4.713173 35 1 0 -0.443248 10.491882 4.628146 36 1 0 3.765253 8.310246 6.711902 37 1 0 0.508613 4.673547 9.356828 38 1 0 0.301171 5.402498 11.506905 39 1 0 -0.386251 6.377521 13.651181 40 1 0 0.829932 10.270108 12.277835 41 1 0 1.509371 9.282312 10.112209 42 1 0 5.360598 8.120235 4.807235 43 1 0 5.603779 6.364114 4.909145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228266 0.000000 3 F 5.950729 5.303752 0.000000 4 O 2.854388 4.920707 4.232124 0.000000 5 H 3.745874 5.079012 4.343172 0.978015 0.000000 6 N 7.611266 6.969953 4.047513 4.816610 4.108362 7 N 5.598035 5.956659 4.027132 2.744881 1.927686 8 N 5.648616 6.165991 2.987286 2.949657 2.510104 9 N 2.566249 5.587142 5.273016 4.211309 5.162843 10 N 9.354094 11.583908 12.168015 11.763937 12.726637 11 C 6.850008 6.455885 4.488311 4.014732 3.157072 12 C 6.914224 6.766312 3.022507 4.249007 3.759405 13 C 4.685952 6.135707 2.785991 2.416379 2.488795 14 C 3.358839 4.913322 2.985766 1.375219 1.905510 15 C 3.723347 3.689863 2.415175 2.490164 2.933929 16 C 3.612172 2.338420 3.611517 2.802390 3.143263 17 C 4.722797 1.343208 3.999952 4.126751 4.357317 18 C 5.640187 2.402934 3.561391 5.045335 5.310911 19 C 5.841052 3.592330 2.339906 4.874566 5.120046 20 C 5.124003 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871732 3.226647 2.398699 3.203593 22 C 1.742231 5.013162 4.640349 2.912950 3.868764 23 C 1.714200 6.004252 7.031570 4.523099 5.440832 24 C 2.542478 6.113628 6.599459 4.952430 5.915347 25 C 3.988982 7.097596 7.631562 6.409296 7.373596 26 C 4.704867 8.064020 8.979595 7.375089 8.331322 27 C 6.080110 9.111224 10.010966 8.709543 9.670594 28 C 6.765950 9.304940 9.876739 9.180386 10.144139 29 C 6.299482 8.492296 8.675354 8.434118 9.383774 30 C 4.982980 7.359447 7.469765 7.048867 7.997767 31 C 8.196732 10.547281 11.127411 10.608474 11.571646 32 H 7.363197 6.709501 5.453162 4.593656 3.651264 33 H 7.417467 7.262327 2.767085 4.940250 4.603711 34 H 3.020748 2.591208 4.492819 2.425366 2.778148 35 H 6.284127 2.660958 4.490318 6.026021 6.335175 36 H 3.733026 5.617590 2.998140 3.325858 4.055232 37 H 2.445800 6.605172 8.070679 5.293645 6.157276 38 H 4.432134 8.173887 9.336515 7.230777 8.160568 39 H 6.776687 9.925341 11.032380 9.501236 10.452837 40 H 7.123159 8.895852 8.800161 9.049861 9.978371 41 H 4.920446 6.860543 6.531600 6.602170 7.519049 42 H 5.270038 6.508320 2.254721 3.352167 3.524774 43 H 4.698021 6.962088 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149666 0.000000 10 N 15.666266 14.235553 13.682920 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400821 12 C 1.323162 2.200120 1.340183 7.188466 14.596675 13 C 3.609621 2.432537 1.452941 4.917574 12.381838 14 C 4.478374 2.869663 2.437476 3.778644 11.382381 15 C 4.911107 3.727098 3.281302 3.577966 10.926684 16 C 5.526906 4.202078 4.193247 3.978323 11.036352 17 C 6.101104 5.144520 5.121504 4.764403 11.226582 18 C 6.363296 5.813718 5.491121 5.028794 11.068665 19 C 5.631734 5.336349 4.736905 4.990725 11.295073 20 C 4.746033 4.253400 3.528996 4.469224 11.370854 21 C 5.770484 4.327656 3.756836 2.409102 9.955492 22 C 7.078306 5.392305 5.045521 1.301668 8.877460 23 C 9.190098 7.256633 7.183278 2.307289 7.767119 24 C 9.293312 7.566137 7.257019 1.377054 6.865378 25 C 10.618518 8.979280 8.586961 2.459695 5.389597 26 C 11.799356 10.040436 9.745710 3.737184 4.831677 27 C 13.031614 11.342208 10.983318 4.876916 3.509229 28 C 13.201686 11.689223 11.194525 5.074807 2.595170 29 C 12.166366 10.800982 10.209822 4.230102 3.509806 30 C 10.840909 9.427547 8.869362 2.846607 4.832451 31 C 14.559071 13.095057 12.565346 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147045 33 H 2.151098 3.228110 2.128630 7.336017 14.520288 34 H 5.849489 4.196370 4.458596 4.074630 11.136834 35 H 7.392370 6.893784 6.575122 5.478548 10.800468 36 H 6.017955 4.873708 4.030630 2.576248 9.735541 37 H 10.051835 8.035412 8.076334 3.350232 7.729777 38 H 11.846188 9.955981 9.788986 4.091118 5.632957 39 H 13.942878 12.180171 11.882082 5.839029 3.491938 40 H 12.479350 11.273970 10.588536 4.862950 3.493083 41 H 10.062494 8.801853 8.150192 2.480954 5.648341 42 H 3.934205 3.308017 2.069228 4.966895 12.171378 43 H 4.155953 2.792348 2.085203 5.149386 12.511821 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645785 4.114395 2.695700 1.577322 0.000000 16 C 5.022972 5.027882 3.891068 2.589664 1.476503 17 C 5.728850 5.713575 4.984849 3.826590 2.448515 18 C 6.293552 5.847188 5.306366 4.376055 2.812374 19 C 5.792027 4.945251 4.520711 3.905518 2.442020 20 C 4.865551 3.897021 3.187911 2.689655 1.467348 21 C 5.470440 4.785946 2.599131 1.467190 1.586449 22 C 6.606417 6.172040 3.887732 2.619482 2.679739 23 C 8.505370 8.404721 6.089226 4.792627 4.887781 24 C 8.791761 8.376044 6.050752 4.834721 4.713082 25 C 10.189204 9.647032 7.336396 6.189852 5.938074 26 C 11.279946 10.865286 8.500152 7.333222 7.179336 27 C 12.569598 12.058052 9.711138 8.584664 8.344885 28 C 12.872850 12.166373 9.906850 8.852487 8.463210 29 C 11.938298 11.099511 8.935628 7.939746 7.447950 30 C 10.575138 9.796230 7.606910 6.570276 6.118839 31 C 14.267921 13.502824 11.268908 10.247565 9.817218 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062016 4.425222 34 H 5.110788 5.455511 4.160092 2.758290 2.217646 35 H 7.345410 6.894338 6.352766 5.386157 3.812805 36 H 5.942352 4.881280 2.756781 2.175372 2.211875 37 H 9.280261 9.329200 7.031029 5.733474 5.866058 38 H 11.216789 10.978743 8.584360 7.387150 7.378718 39 H 13.423846 12.994149 10.615807 9.476096 9.294747 40 H 12.359429 11.379125 9.330680 8.420107 7.826689 41 H 9.896115 8.990447 6.912993 5.949660 5.389194 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175878 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741271 4.074193 3.658810 2.644541 22 C 3.098158 4.146370 4.664837 4.599384 3.857610 23 C 4.748974 5.607809 6.339718 6.639392 6.124060 24 C 4.809484 5.543554 5.970527 6.148646 5.720019 25 C 6.041049 6.588677 6.823316 7.024932 6.759412 26 C 7.158746 7.707357 8.051283 8.348522 8.088242 27 C 8.344420 8.780532 8.989938 9.289332 9.132092 28 C 8.571585 8.888137 8.870537 9.091368 9.043248 29 C 7.673152 7.947839 7.781458 7.900321 7.884347 30 C 6.366634 6.747122 6.681252 6.777087 6.654781 31 C 9.926492 10.166019 10.062859 10.287567 10.314732 32 H 5.547845 6.175649 6.866465 6.523645 5.705730 33 H 5.513008 6.113610 6.001923 4.919464 3.920829 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395125 4.393094 3.715363 2.709104 37 H 5.579828 6.384019 7.202906 7.607935 7.135651 38 H 7.262742 7.902347 8.425732 8.775930 8.434522 39 H 9.230204 9.676633 9.956865 10.306511 10.140674 40 H 8.130251 8.300128 7.946793 7.990484 8.072197 41 H 5.773799 6.113679 5.892928 5.864476 5.763639 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521982 4.950442 3.765425 2.422061 30 C 5.133201 4.137147 3.768400 2.486312 1.400060 31 C 8.829842 7.727399 6.620205 5.705432 4.229643 32 H 6.295531 7.319423 9.048562 9.453963 10.879263 33 H 5.003081 6.456270 8.792584 8.603293 9.779582 34 H 2.953563 3.063188 4.299887 4.663542 5.987645 35 H 4.923052 5.324879 6.754092 6.299604 6.963262 36 H 1.085130 2.130242 4.480261 3.914099 4.953221 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288235 4.840316 2.737452 2.738094 2.162743 39 H 8.220313 6.865125 5.070745 4.653155 3.404466 40 H 6.953945 6.157764 5.889760 4.632821 3.404748 41 H 4.484941 3.744548 4.035292 2.679157 2.147676 42 H 2.758850 4.154232 6.485962 6.219222 7.372976 43 H 3.082864 4.119965 6.095536 6.159757 7.451682 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912896 13.228055 13.598472 12.713147 11.340792 33 H 11.050923 12.175543 12.169843 11.034580 9.786473 34 H 6.960832 8.219516 8.620894 7.867419 6.542215 35 H 8.144880 8.962717 8.750727 7.670952 6.703705 36 H 6.255094 7.325344 7.327837 6.258820 4.971152 37 H 2.922573 4.252546 5.282353 5.303567 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736015 9.783834 8.717458 7.449369 43 H 8.518317 9.747074 10.032150 9.150840 7.832920 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007313 5.504149 6.080856 0.000000 35 H 9.852612 7.880570 6.996270 4.191200 0.000000 36 H 8.645971 6.865241 4.864263 3.963092 5.178132 37 H 6.621975 9.745318 9.770929 5.004973 7.557743 38 H 4.582942 11.781758 11.257384 6.905433 8.589138 39 H 2.675683 14.045635 13.147814 9.024876 9.916974 40 H 2.676306 13.174993 11.220814 8.448531 7.758086 41 H 4.595894 10.705860 8.914702 6.105144 5.945647 42 H 11.092691 5.195692 2.573310 4.785259 6.272273 43 H 11.397118 4.810912 3.530607 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591427 2.279744 0.000000 39 H 8.314085 4.705931 2.453801 0.000000 40 H 6.590658 6.321157 4.956566 4.303187 0.000000 41 H 4.194759 4.776279 4.296264 4.955353 2.475341 42 H 2.491784 7.491343 8.824368 10.690122 8.997708 43 H 3.227622 6.971414 8.518967 10.597350 9.609578 41 42 43 41 H 0.000000 42 H 6.657711 0.000000 43 H 7.235463 1.775805 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): 0.3258612 0.0643691 0.0619615 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 2863.8724583897 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 = 2863.8383104110 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000013 -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 3.11D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2429 2002. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 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 0.000001305 -0.000000254 -0.000000118 2 9 -0.000000328 -0.000001690 0.000000006 3 9 -0.000001065 0.000001181 0.000000064 4 8 0.000001058 0.000000694 -0.000000049 5 1 0.000001215 0.000000731 -0.000000192 6 7 0.000000009 0.000001987 0.000000004 7 7 0.000000888 0.000001425 -0.000000132 8 7 0.000000351 0.000001839 0.000000073 9 7 0.000000117 -0.000000149 -0.000000012 10 7 -0.000000971 -0.000001967 0.000000110 11 6 0.000000652 0.000001618 -0.000000172 12 6 -0.000000247 0.000002122 -0.000000019 13 6 0.000000181 0.000001658 0.000000032 14 6 0.000000464 0.000001077 -0.000000006 15 6 -0.000000384 0.000000006 -0.000000008 16 6 0.000000093 -0.000000494 0.000000050 17 6 -0.000000388 -0.000000895 0.000000069 18 6 -0.000001340 -0.000000871 0.000000105 19 6 -0.000001660 -0.000000037 0.000000116 20 6 -0.000001011 0.000000308 0.000000218 21 6 0.000000010 0.000000547 -0.000000050 22 6 0.000000409 0.000000109 -0.000000057 23 6 0.000001138 -0.000000756 -0.000000133 24 6 0.000000536 -0.000000558 -0.000000051 25 6 0.000000164 -0.000000904 0.000000008 26 6 0.000000594 -0.000001245 -0.000000021 27 6 0.000000337 -0.000001506 -0.000000059 28 6 -0.000000421 -0.000001396 0.000000085 29 6 -0.000000878 -0.000001109 0.000000121 30 6 -0.000000552 -0.000000749 0.000000079 31 6 -0.000000752 -0.000001725 0.000000025 32 1 0.000001066 0.000001448 -0.000000095 33 1 -0.000000737 0.000002371 0.000000048 34 1 0.000000607 -0.000000572 -0.000000061 35 1 -0.000001598 -0.000001373 0.000000151 36 1 -0.000000433 0.000000922 0.000000018 37 1 0.000001647 -0.000001060 -0.000000138 38 1 0.000001217 -0.000001272 -0.000000118 39 1 0.000000678 -0.000001783 -0.000000063 40 1 -0.000001446 -0.000001036 0.000000148 41 1 -0.000000910 -0.000000537 0.000000092 42 1 -0.000000305 0.000001873 0.000000003 43 1 0.000000692 0.000002024 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 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 0.000000188 RMS 0.000000056 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 25 76 DE= 1.82D-12 DEPred=-4.40D-11 R=-4.13D-02 Trust test=-4.13D-02 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00083 0.00178 0.00343 0.00915 0.01094 Eigenvalues --- 0.01217 0.01505 0.01541 0.01625 0.01805 Eigenvalues --- 0.01865 0.01933 0.01983 0.02035 0.02101 Eigenvalues --- 0.02120 0.02152 0.02165 0.02196 0.02200 Eigenvalues --- 0.02210 0.02216 0.02229 0.02266 0.02413 Eigenvalues --- 0.02477 0.02506 0.02570 0.02613 0.02820 Eigenvalues --- 0.02894 0.03540 0.04802 0.05317 0.05558 Eigenvalues --- 0.05830 0.06028 0.06687 0.07128 0.07531 Eigenvalues --- 0.07894 0.08290 0.09259 0.10046 0.12415 Eigenvalues --- 0.13034 0.14376 0.15694 0.15860 0.15965 Eigenvalues --- 0.15999 0.16006 0.16011 0.16043 0.16154 Eigenvalues --- 0.16602 0.17600 0.18083 0.20042 0.21053 Eigenvalues --- 0.21969 0.22245 0.22775 0.22955 0.23882 Eigenvalues --- 0.24100 0.24374 0.24574 0.24842 0.24958 Eigenvalues --- 0.25001 0.25227 0.26005 0.26615 0.27948 Eigenvalues --- 0.28501 0.29661 0.30623 0.31120 0.32265 Eigenvalues --- 0.32317 0.33263 0.34388 0.34791 0.34974 Eigenvalues --- 0.35059 0.35188 0.35263 0.35338 0.35420 Eigenvalues --- 0.35429 0.35493 0.35564 0.35746 0.35819 Eigenvalues --- 0.35983 0.36163 0.36545 0.40397 0.40590 Eigenvalues --- 0.42097 0.42550 0.44123 0.45852 0.46364 Eigenvalues --- 0.46628 0.47783 0.48171 0.48776 0.49067 Eigenvalues --- 0.50408 0.51226 0.51592 0.52668 0.53604 Eigenvalues --- 0.54466 0.56727 0.57351 0.58181 0.60443 Eigenvalues --- 0.64832 0.67944 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.69993409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62010 0.37990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.539167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726946 5.241218 7.313463 2 9 0 -1.081497 8.017209 3.886912 3 9 0 3.942245 9.708328 4.065619 4 8 0 3.113868 5.632783 4.849592 5 1 0 3.282218 5.418404 3.910329 6 7 0 5.206576 7.486691 0.927438 7 7 0 4.349688 6.049019 2.434250 8 7 0 4.957406 7.084170 3.062047 9 7 0 2.067102 7.504715 8.473854 10 7 0 -0.540303 9.410988 15.373964 11 6 0 4.523219 6.339407 1.157374 12 6 0 5.457238 7.928542 2.149197 13 6 0 4.960822 7.154149 4.513297 14 6 0 3.562573 6.916579 5.053940 15 6 0 2.450211 8.030544 4.955531 16 6 0 1.092336 7.559639 4.617179 17 6 0 0.152976 8.435598 4.211312 18 6 0 0.395532 9.854185 4.353806 19 6 0 1.685237 10.264609 4.333248 20 6 0 2.693377 9.394644 4.472612 21 6 0 3.119387 7.537975 6.306975 22 6 0 2.338103 6.871786 7.369183 23 6 0 1.066709 5.465524 8.879431 24 6 0 1.345895 6.720248 9.346063 25 6 0 0.942436 7.281839 10.649986 26 6 0 0.409308 6.470500 11.659550 27 6 0 0.024218 7.012944 12.874887 28 6 0 0.174655 8.386438 13.099313 29 6 0 0.712801 9.206877 12.101838 30 6 0 1.092282 8.653146 10.889221 31 6 0 -0.220655 8.953030 14.357306 32 1 0 4.143882 5.700323 0.373413 33 1 0 5.982934 8.833405 2.414332 34 1 0 0.856070 6.508071 4.713166 35 1 0 -0.443256 10.491873 4.628109 36 1 0 3.765244 8.310251 6.711903 37 1 0 0.508599 4.673552 9.356824 38 1 0 0.301144 5.402503 11.506897 39 1 0 -0.386268 6.377524 13.651177 40 1 0 0.829968 10.270102 12.277852 41 1 0 1.509397 9.282308 10.112222 42 1 0 5.360598 8.120239 4.807241 43 1 0 5.603780 6.364118 4.909151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228262 0.000000 3 F 5.950723 5.303754 0.000000 4 O 2.854389 4.920704 4.232125 0.000000 5 H 3.745876 5.079011 4.343178 0.978015 0.000000 6 N 7.611260 6.969921 4.047515 4.816605 4.108357 7 N 5.598039 5.956658 4.027147 2.744882 1.927687 8 N 5.648618 6.165980 2.987291 2.949656 2.510102 9 N 2.566249 5.587161 5.273007 4.211309 5.162844 10 N 9.354094 11.583949 12.168004 11.763937 12.726638 11 C 6.850006 6.455869 4.488323 4.014730 3.157070 12 C 6.914220 6.766283 3.022502 4.249002 3.759400 13 C 4.685956 6.135703 2.785990 2.416378 2.488793 14 C 3.358840 4.913321 2.985764 1.375218 1.905511 15 C 3.723344 3.689863 2.415175 2.490164 2.933932 16 C 3.612167 2.338420 3.611518 2.802389 3.143264 17 C 4.722794 1.343208 3.999954 4.126749 4.357317 18 C 5.640186 2.402933 3.561391 5.045333 5.310912 19 C 5.841050 3.592331 2.339906 4.874567 5.120049 20 C 5.123999 4.060794 1.350449 3.804013 4.058741 21 C 2.868275 4.871735 3.226639 2.398698 3.203593 22 C 1.742231 5.013170 4.640342 2.912950 3.868765 23 C 1.714200 6.004259 7.031563 4.523101 5.440834 24 C 2.542478 6.113646 6.599450 4.952430 5.915348 25 C 3.988982 7.097623 7.631552 6.409296 7.373598 26 C 4.704868 8.064038 8.979586 7.375090 8.331323 27 C 6.080110 9.111249 10.010956 8.709543 9.670596 28 C 6.765950 9.304976 9.876728 9.180386 10.144141 29 C 6.299483 8.492339 8.675343 8.434118 9.383776 30 C 4.982981 7.359488 7.469755 7.048867 7.997769 31 C 8.196733 10.547320 11.127400 10.608474 11.571647 32 H 7.363195 6.709487 5.453177 4.593655 3.651262 33 H 7.417461 7.262290 2.767065 4.940244 4.603706 34 H 3.020742 2.591208 4.492821 2.425365 2.778150 35 H 6.284128 2.660956 4.490318 6.026021 6.335175 36 H 3.733028 5.617593 2.998127 3.325857 4.055232 37 H 2.445800 6.605178 8.070671 5.293646 6.157278 38 H 4.432134 8.173895 9.336507 7.230779 8.160570 39 H 6.776687 9.925361 11.032370 9.501236 10.452838 40 H 7.123159 8.895903 8.800149 9.049860 9.978373 41 H 4.920446 6.860591 6.531588 6.602169 7.519051 42 H 5.270041 6.508318 2.254717 3.352167 3.524773 43 H 4.698028 6.962084 3.828313 2.595777 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173433 6.618615 6.149664 0.000000 10 N 15.666258 14.235556 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400821 12 C 1.323162 2.200120 1.340183 7.188459 14.596665 13 C 3.609621 2.432537 1.452941 4.917572 12.381833 14 C 4.478369 2.869667 2.437475 3.778644 11.382380 15 C 4.911095 3.727105 3.281300 3.577969 10.926690 16 C 5.526887 4.202082 4.193241 3.978333 11.036369 17 C 6.101075 5.144521 5.121495 4.764419 11.226613 18 C 6.363267 5.813720 5.491113 5.028812 11.068699 19 C 5.631713 5.336355 4.736901 4.990736 11.295092 20 C 4.746020 4.253409 3.528995 4.469226 11.370858 21 C 5.770477 4.327659 3.756836 2.409102 9.955490 22 C 7.078299 5.392308 5.045520 1.301668 8.877460 23 C 9.190092 7.256637 7.183279 2.307289 7.767119 24 C 9.293306 7.566141 7.257018 1.377054 6.865378 25 C 10.618511 8.979284 8.586960 2.459695 5.389597 26 C 11.799350 10.040439 9.745710 3.737184 4.831677 27 C 13.031608 11.342211 10.983317 4.876916 3.509229 28 C 13.201678 11.689226 11.194522 5.074807 2.595170 29 C 12.166358 10.800985 10.209818 4.230101 3.509806 30 C 10.840901 9.427550 8.869358 2.846606 4.832451 31 C 14.559063 13.095060 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147048 33 H 2.151098 3.228110 2.128630 7.336005 14.520272 34 H 5.849473 4.196374 4.458592 4.074638 11.136849 35 H 7.392339 6.893785 6.575114 5.478573 10.800515 36 H 6.017950 4.873711 4.030630 2.576246 9.735536 37 H 10.051829 8.035416 8.076335 3.350232 7.729779 38 H 11.846183 9.955984 9.788988 4.091119 5.632956 39 H 13.942872 12.180174 11.882082 5.839029 3.491938 40 H 12.479341 11.273973 10.588530 4.862948 3.493083 41 H 10.062486 8.801856 8.150187 2.480952 5.648341 42 H 3.934206 3.308017 2.069228 4.966893 12.171372 43 H 4.155957 2.792342 2.085203 5.149384 12.511814 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612666 1.517839 0.000000 15 C 4.645783 4.114381 2.695701 1.577324 0.000000 16 C 5.022965 5.027862 3.891067 2.589663 1.476502 17 C 5.728837 5.713547 4.984846 3.826590 2.448514 18 C 6.293540 5.847160 5.306365 4.376056 2.812374 19 C 5.792022 4.945228 4.520712 3.905520 2.442021 20 C 4.865552 3.897005 3.187911 2.689655 1.467347 21 C 5.470439 4.785939 2.599132 1.467190 1.586450 22 C 6.606415 6.172033 3.887733 2.619481 2.679739 23 C 8.505368 8.404716 6.089228 4.792628 4.887780 24 C 8.791760 8.376037 6.050752 4.834721 4.713084 25 C 10.189203 9.647024 7.336394 6.189852 5.938077 26 C 11.279944 10.865280 8.500152 7.333223 7.179338 27 C 12.569597 12.058045 9.711137 8.584664 8.344888 28 C 12.872849 12.166364 9.906846 8.852486 8.463215 29 C 11.938298 11.099500 8.935622 7.939744 7.447957 30 C 10.575138 9.796219 7.606905 6.570274 6.118846 31 C 14.267921 13.502814 11.268904 10.247564 9.817224 32 H 1.080241 3.137399 4.463142 4.870783 5.412416 33 H 3.151307 1.079551 2.875808 4.062007 4.425202 34 H 5.110781 5.455495 4.160091 2.758290 2.217645 35 H 7.345396 6.894309 6.352766 5.386160 3.812807 36 H 5.942351 4.881274 2.756782 2.175371 2.211875 37 H 9.280260 9.329195 7.031031 5.733475 5.866057 38 H 11.216788 10.978740 8.584364 7.387151 7.378718 39 H 13.423845 12.994144 10.615807 9.476097 9.294749 40 H 12.359429 11.379112 9.330672 8.420104 7.826698 41 H 9.896115 8.990434 6.912985 5.949658 5.389203 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904363 3.175885 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783704 2.389137 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639094 3.741274 4.074198 3.658813 2.644539 22 C 3.098162 4.146377 4.664846 4.599389 3.857609 23 C 4.748976 5.607815 6.339724 6.639395 6.124057 24 C 4.809492 5.543569 5.970543 6.148655 5.720019 25 C 6.041060 6.588698 6.823339 7.024945 6.759414 26 C 7.158753 7.707372 8.051299 8.348531 8.088242 27 C 8.344429 8.780550 8.989958 9.289344 9.132093 28 C 8.571601 8.888164 8.870567 9.091385 9.043252 29 C 7.673172 7.947873 7.781495 7.900343 7.884353 30 C 6.366653 6.747154 6.681287 6.777107 6.654787 31 C 9.926508 10.166048 10.062891 10.287585 10.314736 32 H 5.547841 6.175639 6.866457 6.523644 5.705734 33 H 5.512982 6.113575 6.001884 4.919429 3.920803 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326643 36 H 3.477891 4.395128 4.393098 3.715365 2.709101 37 H 5.579828 6.384023 7.202911 7.607937 7.135649 38 H 7.262743 7.902353 8.425740 8.775935 8.434520 39 H 9.230211 9.676648 9.956882 10.306520 10.140674 40 H 8.130274 8.300168 7.946837 7.990510 8.072204 41 H 5.773823 6.113718 5.892970 5.864501 5.763647 42 H 4.309113 5.251086 5.278641 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209118 4.270231 2.794428 29 C 6.492867 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727398 6.620206 5.705432 4.229643 32 H 6.295531 7.319423 9.048561 9.453963 10.879264 33 H 5.003071 6.456260 8.792576 8.603282 9.779569 34 H 2.953563 3.063191 4.299888 4.663548 5.987655 35 H 4.923060 5.324891 6.754103 6.299627 6.963294 36 H 1.085130 2.130241 4.480261 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288237 4.840318 2.737451 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953943 6.157764 5.889761 4.632820 3.404748 41 H 4.484938 3.744547 4.035293 2.679158 2.147676 42 H 2.758851 4.154233 6.485963 6.219222 7.372973 43 H 3.082866 4.119967 6.095540 6.159757 7.451679 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720396 32 H 11.912896 13.228055 13.598474 12.713150 11.340795 33 H 11.050914 12.175533 12.169828 11.034562 9.786456 34 H 6.960838 8.219524 8.620908 7.867437 6.542232 35 H 8.144905 8.962747 8.750770 7.671004 6.703753 36 H 6.255094 7.325343 7.327833 6.258813 4.971145 37 H 2.922572 4.252546 5.282354 5.303569 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613423 9.736014 9.783830 8.717451 7.449361 43 H 8.518319 9.747073 10.032145 9.150831 7.832911 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007327 5.504145 6.080835 0.000000 35 H 9.852658 7.880559 6.996230 4.191200 0.000000 36 H 8.645967 6.865242 4.864253 3.963092 5.178140 37 H 6.621976 9.745317 9.770922 5.004973 7.557753 38 H 4.582941 11.781757 11.257379 6.905433 8.589152 39 H 2.675683 14.045635 13.147805 9.024882 9.916999 40 H 2.676306 13.174998 11.220793 8.448552 7.758147 41 H 4.595894 10.705864 8.914682 6.105165 5.945704 42 H 11.092685 5.195692 2.573310 4.785260 6.272276 43 H 11.397111 4.810909 3.530618 4.753934 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591430 2.279742 0.000000 39 H 8.314085 4.705930 2.453801 0.000000 40 H 6.590648 6.321159 4.956566 4.303187 0.000000 41 H 4.194748 4.776281 4.296264 4.955353 2.475341 42 H 2.491786 7.491345 8.824373 10.690123 8.997697 43 H 3.227625 6.971419 8.518973 10.597352 9.609565 41 42 43 41 H 0.000000 42 H 6.657700 0.000000 43 H 7.235451 1.775805 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): 0.3258609 0.0643691 0.0619615 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 2863.8723710947 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 = 2863.8382231160 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 1088. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1772 1245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1989 744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001343 -0.000000318 -0.000000106 2 9 -0.000000192 -0.000001639 0.000000080 3 9 -0.000001215 0.000001130 0.000000024 4 8 0.000001115 0.000000595 -0.000000110 5 1 0.000001180 0.000000807 -0.000000098 6 7 0.000000160 0.000001963 0.000000006 7 7 0.000000651 0.000001574 -0.000000103 8 7 0.000000283 0.000001760 -0.000000061 9 7 -0.000000006 -0.000000115 0.000000034 10 7 -0.000000979 -0.000001993 0.000000001 11 6 0.000000670 0.000001612 -0.000000051 12 6 -0.000000135 0.000002065 -0.000000017 13 6 0.000000227 0.000001707 -0.000000016 14 6 0.000000301 0.000000890 -0.000000086 15 6 -0.000000122 0.000000206 0.000000104 16 6 -0.000000067 -0.000000451 -0.000000069 17 6 -0.000000569 -0.000001128 -0.000000002 18 6 -0.000001186 -0.000000662 0.000000148 19 6 -0.000001549 -0.000000351 0.000000160 20 6 -0.000001061 0.000000617 0.000000056 21 6 0.000000021 0.000000622 -0.000000009 22 6 0.000000398 0.000000062 -0.000000044 23 6 0.000001224 -0.000000665 -0.000000098 24 6 0.000000490 -0.000000606 -0.000000017 25 6 0.000000191 -0.000000871 -0.000000016 26 6 0.000000708 -0.000001212 -0.000000115 27 6 0.000000344 -0.000001676 -0.000000049 28 6 -0.000000394 -0.000001504 -0.000000073 29 6 -0.000000843 -0.000000981 -0.000000068 30 6 -0.000000605 -0.000000883 0.000000013 31 6 -0.000000858 -0.000001554 0.000000467 32 1 0.000001013 0.000001457 -0.000000109 33 1 -0.000000665 0.000002340 0.000000057 34 1 0.000000600 -0.000000661 -0.000000067 35 1 -0.000001641 -0.000001365 0.000000231 36 1 -0.000000390 0.000000911 0.000000058 37 1 0.000001660 -0.000001046 -0.000000147 38 1 0.000001273 -0.000001275 -0.000000087 39 1 0.000000712 -0.000001780 -0.000000014 40 1 -0.000001521 -0.000000995 0.000000158 41 1 -0.000000962 -0.000000532 0.000000096 42 1 -0.000000297 0.000001913 0.000000021 43 1 0.000000693 0.000002033 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 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 0.000000332 RMS 0.000000083 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 25 77 DE= 3.18D-12 DEPred=-1.54D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00154 0.00222 0.00284 0.00876 0.01090 Eigenvalues --- 0.01236 0.01471 0.01529 0.01590 0.01808 Eigenvalues --- 0.01873 0.01934 0.01978 0.02034 0.02101 Eigenvalues --- 0.02125 0.02151 0.02153 0.02166 0.02200 Eigenvalues --- 0.02210 0.02219 0.02236 0.02262 0.02423 Eigenvalues --- 0.02486 0.02524 0.02567 0.02647 0.02762 Eigenvalues --- 0.02870 0.03538 0.04868 0.05359 0.05439 Eigenvalues --- 0.05781 0.05921 0.06594 0.07038 0.07431 Eigenvalues --- 0.07930 0.08322 0.09255 0.10120 0.12425 Eigenvalues --- 0.12997 0.14626 0.15587 0.15867 0.15965 Eigenvalues --- 0.15999 0.16006 0.16013 0.16039 0.16156 Eigenvalues --- 0.16616 0.17597 0.18165 0.20079 0.21043 Eigenvalues --- 0.21950 0.22194 0.22882 0.22941 0.23849 Eigenvalues --- 0.24090 0.24345 0.24561 0.24830 0.24890 Eigenvalues --- 0.24997 0.25071 0.25986 0.26716 0.27875 Eigenvalues --- 0.28289 0.29756 0.30494 0.31159 0.32139 Eigenvalues --- 0.32347 0.33226 0.34383 0.34773 0.34973 Eigenvalues --- 0.35032 0.35180 0.35263 0.35361 0.35415 Eigenvalues --- 0.35430 0.35496 0.35566 0.35750 0.35820 Eigenvalues --- 0.35984 0.36152 0.36698 0.40377 0.40932 Eigenvalues --- 0.42180 0.42558 0.43852 0.45853 0.46403 Eigenvalues --- 0.46652 0.47800 0.48479 0.48759 0.49071 Eigenvalues --- 0.50311 0.51360 0.51598 0.52748 0.53482 Eigenvalues --- 0.54445 0.56731 0.57159 0.58327 0.60563 Eigenvalues --- 0.64851 0.68319 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.46520250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44754 0.55246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00001 2.98070 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R30 2.05750 0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 -0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 -0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 -0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13399 D94 -0.00640 -0.00000 -0.00000 0.00000 0.00000 -0.00639 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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.023573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726948 5.241219 7.313462 2 9 0 -1.081512 8.017199 3.886934 3 9 0 3.942224 9.708323 4.065581 4 8 0 3.113872 5.632783 4.849592 5 1 0 3.282212 5.418409 3.910326 6 7 0 5.206615 7.486681 0.927439 7 7 0 4.349672 6.049037 2.434246 8 7 0 4.957410 7.084175 3.062046 9 7 0 2.067100 7.504718 8.473851 10 7 0 -0.540301 9.410990 15.373963 11 6 0 4.523226 6.339415 1.157372 12 6 0 5.457275 7.928529 2.149198 13 6 0 4.960819 7.154157 4.513296 14 6 0 3.562570 6.916583 5.053936 15 6 0 2.450206 8.030540 4.955525 16 6 0 1.092329 7.559633 4.617178 17 6 0 0.152962 8.435590 4.211325 18 6 0 0.395516 9.854178 4.353827 19 6 0 1.685220 10.264601 4.333254 20 6 0 2.693365 9.394640 4.472601 21 6 0 3.119382 7.537980 6.306971 22 6 0 2.338101 6.871789 7.369180 23 6 0 1.066713 5.465524 8.879430 24 6 0 1.345896 6.720249 9.346062 25 6 0 0.942437 7.281840 10.649985 26 6 0 0.409296 6.470503 11.659544 27 6 0 0.024207 7.012948 12.874881 28 6 0 0.174657 8.386439 13.099312 29 6 0 0.712815 9.206877 12.101842 30 6 0 1.092295 8.653145 10.889224 31 6 0 -0.220653 8.953032 14.357305 32 1 0 4.143881 5.700338 0.373409 33 1 0 5.982992 8.833379 2.414336 34 1 0 0.856068 6.508062 4.713160 35 1 0 -0.443269 10.491861 4.628149 36 1 0 3.765235 8.310258 6.711898 37 1 0 0.508606 4.673550 9.356824 38 1 0 0.301121 5.402508 11.506887 39 1 0 -0.386289 6.377529 13.651167 40 1 0 0.829991 10.270099 12.277859 41 1 0 1.509420 9.282306 10.112229 42 1 0 5.360590 8.120250 4.807239 43 1 0 5.603780 6.364130 4.909155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950731 5.303748 0.000000 4 O 2.854389 4.920711 4.232123 0.000000 5 H 3.745874 5.079011 4.343165 0.978015 0.000000 6 N 7.611272 6.969979 4.047507 4.816616 4.108369 7 N 5.598035 5.956655 4.027114 2.744880 1.927687 8 N 5.648620 6.166000 2.987280 2.949659 2.510108 9 N 2.566249 5.587147 5.273027 4.211309 5.162842 10 N 9.354095 11.583929 12.168030 11.763937 12.726636 11 C 6.850011 6.455894 4.488294 4.014735 3.157076 12 C 6.914231 6.766338 3.022511 4.249013 3.759411 13 C 4.685956 6.135711 2.785993 2.416379 2.488798 14 C 3.358840 4.913324 2.985766 1.375219 1.905510 15 C 3.723342 3.689864 2.415176 2.490163 2.933923 16 C 3.612164 2.338420 3.611514 2.802392 3.143257 17 C 4.722784 1.343208 3.999950 4.126753 4.357314 18 C 5.640172 2.402934 3.561390 5.045336 5.310909 19 C 5.841039 3.592328 2.339907 4.874565 5.120042 20 C 5.123998 4.060794 1.350449 3.804013 4.058732 21 C 2.868275 4.871729 3.226654 2.398699 3.203592 22 C 1.742231 5.013159 4.640357 2.912950 3.868763 23 C 1.714200 6.004244 7.031576 4.523100 5.440832 24 C 2.542478 6.113630 6.599469 4.952430 5.915347 25 C 3.988982 7.097604 7.631574 6.409296 7.373596 26 C 4.704868 8.064010 8.979607 7.375090 8.331322 27 C 6.080110 9.111221 10.010978 8.709544 9.670594 28 C 6.765950 9.304956 9.876753 9.180387 10.144139 29 C 6.299483 8.492329 8.675369 8.434118 9.383774 30 C 4.982981 7.359479 7.469780 7.048866 7.997766 31 C 8.196733 10.547300 11.127426 10.608474 11.571646 32 H 7.363198 6.709504 5.453141 4.593658 3.651266 33 H 7.417477 7.262363 2.767105 4.940257 4.603718 34 H 3.020744 2.591209 4.492815 2.425367 2.778140 35 H 6.284106 2.660960 4.490319 6.026021 6.335171 36 H 3.733028 5.617586 2.998151 3.325858 4.055232 37 H 2.445800 6.605162 8.070684 5.293646 6.157276 38 H 4.432134 8.173859 9.336526 7.230780 8.160569 39 H 6.776687 9.925327 11.032393 9.501237 10.452837 40 H 7.123160 8.895900 8.800176 9.049860 9.978371 41 H 4.920447 6.860592 6.531614 6.602169 7.519048 42 H 5.270040 6.508322 2.254727 3.352167 3.524777 43 H 4.698026 6.962091 3.828318 2.595778 2.698467 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173446 6.618608 6.149665 0.000000 10 N 15.666272 14.235549 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400823 12 C 1.323162 2.200120 1.340183 7.188472 14.596678 13 C 3.609621 2.432538 1.452941 4.917570 12.381830 14 C 4.478379 2.869659 2.437476 3.778644 11.382380 15 C 4.911115 3.727087 3.281302 3.577971 10.926694 16 C 5.526920 4.202068 4.193250 3.978332 11.036369 17 C 6.101127 5.144514 5.121512 4.764407 11.226598 18 C 6.363321 5.813712 5.491129 5.028793 11.068675 19 C 5.631753 5.336340 4.736909 4.990724 11.295081 20 C 4.746042 4.253388 3.528996 4.469230 11.370864 21 C 5.770489 4.327651 3.756837 2.409102 9.955490 22 C 7.078312 5.392301 5.045522 1.301668 8.877460 23 C 9.190105 7.256632 7.183280 2.307289 7.767120 24 C 9.293319 7.566135 7.257019 1.377054 6.865378 25 C 10.618525 8.979277 8.586961 2.459695 5.389598 26 C 11.799363 10.040435 9.745712 3.737186 4.831677 27 C 13.031622 11.342206 10.983319 4.876917 3.509229 28 C 13.201692 11.689219 11.194523 5.074807 2.595170 29 C 12.166372 10.800976 10.209817 4.230100 3.509806 30 C 10.840915 9.427542 8.869357 2.846604 4.832451 31 C 14.559078 13.095053 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147047 33 H 2.151098 3.228110 2.128630 7.336026 14.520294 34 H 5.849499 4.196358 4.458597 4.074643 11.136856 35 H 7.392398 6.893779 6.575130 5.478540 10.800473 36 H 6.017959 4.873705 4.030631 2.576245 9.735534 37 H 10.051842 8.035412 8.076336 3.350232 7.729780 38 H 11.846197 9.955982 9.788993 4.091122 5.632957 39 H 13.942886 12.180171 11.882086 5.839030 3.491938 40 H 12.479355 11.273963 10.588527 4.862947 3.493083 41 H 10.062500 8.801846 8.150184 2.480949 5.648341 42 H 3.934205 3.308016 2.069228 4.966890 12.171367 43 H 4.155951 2.792355 2.085203 5.149379 12.511806 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612678 1.517839 0.000000 15 C 4.645781 4.114407 2.695699 1.577320 0.000000 16 C 5.022972 5.027899 3.891069 2.589664 1.476503 17 C 5.728856 5.713599 4.984852 3.826591 2.448515 18 C 6.293559 5.847215 5.306368 4.376055 2.812374 19 C 5.792028 4.945274 4.520711 3.905516 2.442018 20 C 4.865546 3.897035 3.187910 2.689654 1.467348 21 C 5.470440 4.785953 2.599131 1.467190 1.586449 22 C 6.606418 6.172046 3.887731 2.619482 2.679740 23 C 8.505372 8.404728 6.089226 4.792628 4.887780 24 C 8.791764 8.376051 6.050750 4.834722 4.713086 25 C 10.189206 9.647038 7.336392 6.189852 5.938080 26 C 11.279948 10.865294 8.500153 7.333225 7.179339 27 C 12.569600 12.058059 9.711137 8.584666 8.344889 28 C 12.872852 12.166377 9.906843 8.852486 8.463218 29 C 11.938299 11.099513 8.935615 7.939744 7.447962 30 C 10.575140 9.796232 7.606898 6.570274 6.118852 31 C 14.267923 13.502828 11.268901 10.247565 9.817228 32 H 1.080241 3.137399 4.463143 4.870781 5.412408 33 H 3.151307 1.079551 2.875806 4.062024 4.425243 34 H 5.110785 5.455523 4.160092 2.758291 2.217646 35 H 7.345419 6.894367 6.352766 5.386154 3.812804 36 H 5.942351 4.881285 2.756781 2.175372 2.211875 37 H 9.280264 9.329206 7.031029 5.733475 5.866057 38 H 11.216793 10.978754 8.584368 7.387155 7.378717 39 H 13.423849 12.994158 10.615809 9.476099 9.294748 40 H 12.359430 11.379125 9.330663 8.420102 7.826704 41 H 9.896116 8.990447 6.912975 5.949656 5.389211 42 H 4.146574 2.666699 1.086073 2.177740 2.915540 43 H 3.904368 3.175873 1.092815 2.119600 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783700 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639093 3.741267 4.074186 3.658803 2.644540 22 C 3.098160 4.146366 4.664830 4.599377 3.857611 23 C 4.748973 5.607801 6.339706 6.639383 6.124059 24 C 4.809491 5.543555 5.970522 6.148643 5.720022 25 C 6.041059 6.588683 6.823316 7.024932 6.759418 26 C 7.158747 7.707350 8.051270 8.348514 8.088244 27 C 8.344424 8.780529 8.989929 9.289328 9.132096 28 C 8.571600 8.888149 8.870544 9.091373 9.043257 29 C 7.673176 7.947866 7.781478 7.900336 7.884361 30 C 6.366658 6.747148 6.681272 6.777100 6.654794 31 C 9.926508 10.166034 10.062868 10.287573 10.314741 32 H 5.547839 6.175649 6.866466 6.523641 5.705721 33 H 5.513033 6.113645 6.001962 4.919501 3.920857 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477890 4.395121 4.393085 3.715356 2.709103 37 H 5.579825 6.384010 7.202894 7.607925 7.135650 38 H 7.262733 7.902326 8.425707 8.775915 8.434520 39 H 9.230203 9.676622 9.956849 10.306502 10.140676 40 H 8.130282 8.300166 7.946826 7.990506 8.072214 41 H 5.773834 6.113720 5.892963 5.864500 5.763658 42 H 4.309114 5.251089 5.278641 4.281500 2.974918 43 H 4.676288 5.872762 6.294032 5.558817 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794429 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400061 31 C 8.829841 7.727399 6.620207 5.705432 4.229644 32 H 6.295529 7.319423 9.048563 9.453964 10.879265 33 H 5.003092 6.456280 8.792593 8.603302 9.779590 34 H 2.953566 3.063195 4.299892 4.663554 5.987661 35 H 4.923042 5.324866 6.754073 6.299592 6.963255 36 H 1.085130 2.130241 4.480260 3.914096 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737450 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653156 3.404466 40 H 6.953940 6.157762 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758849 4.154231 6.485961 6.219219 7.372970 43 H 3.082863 4.119963 6.095536 6.159752 7.451673 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228056 13.598474 12.713149 11.340794 33 H 11.050934 12.175554 12.169849 11.034584 9.786477 34 H 6.960838 8.219525 8.620915 7.867448 6.542244 35 H 8.144858 8.962699 8.750728 7.670971 6.703722 36 H 6.255096 7.325344 7.327832 6.258809 4.971140 37 H 2.922571 4.252546 5.282356 5.303571 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613423 9.736013 9.783825 8.717442 7.449353 43 H 8.518318 9.747071 10.032138 9.150819 7.832899 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458605 4.166973 0.000000 34 H 10.007335 5.504141 6.080875 0.000000 35 H 9.852616 7.880574 6.996311 4.191200 0.000000 36 H 8.645965 6.865239 4.864272 3.963095 5.178118 37 H 6.621978 9.745320 9.770938 5.004976 7.557723 38 H 4.582941 11.781759 11.257399 6.905429 8.589102 39 H 2.675683 14.045636 13.147826 9.024880 9.916947 40 H 2.676306 13.174996 11.220814 8.448566 7.758120 41 H 4.595894 10.705863 8.914704 6.105182 5.945684 42 H 11.092681 5.195691 2.573310 4.785260 6.272271 43 H 11.397104 4.810917 3.530597 4.753935 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591435 2.279737 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590641 6.321162 4.956566 4.303187 0.000000 41 H 4.194738 4.776284 4.296264 4.955353 2.475341 42 H 2.491784 7.491342 8.824377 10.690125 8.997685 43 H 3.227622 6.971415 8.518978 10.597353 9.609550 41 42 43 41 H 0.000000 42 H 6.657688 0.000000 43 H 7.235434 1.775805 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): 0.3258608 0.0643690 0.0619615 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 2863.8721271322 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 = 2863.8379791625 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000016 -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 3.11D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2703 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001339 -0.000000208 -0.000000135 2 9 -0.000000260 -0.000001673 0.000000007 3 9 -0.000001237 0.000001158 0.000000183 4 8 0.000001026 0.000000669 -0.000000025 5 1 0.000001250 0.000000722 -0.000000200 6 7 -0.000000031 0.000001971 0.000000029 7 7 0.000000988 0.000001457 -0.000000134 8 7 0.000000259 0.000001820 0.000000078 9 7 0.000000042 -0.000000175 -0.000000067 10 7 -0.000000973 -0.000001986 0.000000068 11 6 0.000000633 0.000001575 -0.000000135 12 6 -0.000000258 0.000002125 0.000000064 13 6 0.000000268 0.000001647 -0.000000067 14 6 0.000000420 0.000000949 -0.000000070 15 6 -0.000000397 0.000000333 -0.000000089 16 6 0.000000060 -0.000000504 0.000000060 17 6 -0.000000483 -0.000000915 0.000000099 18 6 -0.000001359 -0.000001082 0.000000152 19 6 -0.000001328 -0.000000024 0.000000122 20 6 -0.000001047 0.000000387 0.000000034 21 6 0.000000076 0.000000453 0.000000100 22 6 0.000000413 0.000000112 -0.000000047 23 6 0.000001141 -0.000000719 -0.000000114 24 6 0.000000533 -0.000000571 -0.000000034 25 6 0.000000172 -0.000000894 0.000000012 26 6 0.000000627 -0.000001207 -0.000000038 27 6 0.000000344 -0.000001487 -0.000000053 28 6 -0.000000403 -0.000001477 0.000000019 29 6 -0.000000879 -0.000001119 0.000000079 30 6 -0.000000595 -0.000000779 0.000000069 31 6 -0.000000769 -0.000001662 0.000000132 32 1 0.000001043 0.000001448 -0.000000127 33 1 -0.000000721 0.000002420 0.000000036 34 1 0.000000591 -0.000000607 -0.000000035 35 1 -0.000001656 -0.000001290 0.000000117 36 1 -0.000000393 0.000000917 -0.000000007 37 1 0.000001633 -0.000001067 -0.000000120 38 1 0.000001256 -0.000001307 -0.000000115 39 1 0.000000700 -0.000001781 -0.000000046 40 1 -0.000001479 -0.000001015 0.000000150 41 1 -0.000000927 -0.000000535 0.000000090 42 1 -0.000000311 0.000001897 0.000000006 43 1 0.000000691 0.000002023 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 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 0.000000159 RMS 0.000000039 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 25 78 DE= -2.27D-12 DEPred=-3.02D-11 R= 7.52D-02 Trust test= 7.52D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00133 0.00166 0.00306 0.00952 0.01089 Eigenvalues --- 0.01211 0.01493 0.01537 0.01610 0.01807 Eigenvalues --- 0.01870 0.01932 0.01982 0.02029 0.02100 Eigenvalues --- 0.02122 0.02152 0.02165 0.02193 0.02201 Eigenvalues --- 0.02211 0.02221 0.02234 0.02263 0.02416 Eigenvalues --- 0.02480 0.02509 0.02576 0.02612 0.02791 Eigenvalues --- 0.02878 0.03536 0.04824 0.05284 0.05494 Eigenvalues --- 0.05821 0.06002 0.06655 0.07171 0.07488 Eigenvalues --- 0.07892 0.08282 0.09227 0.10012 0.12386 Eigenvalues --- 0.13036 0.14596 0.15697 0.15867 0.15965 Eigenvalues --- 0.15999 0.16006 0.16012 0.16040 0.16162 Eigenvalues --- 0.16622 0.17661 0.18026 0.20053 0.21060 Eigenvalues --- 0.21957 0.22217 0.22849 0.22956 0.23890 Eigenvalues --- 0.24083 0.24360 0.24508 0.24844 0.24916 Eigenvalues --- 0.25001 0.25160 0.25986 0.26673 0.28085 Eigenvalues --- 0.28379 0.29732 0.30554 0.31204 0.32268 Eigenvalues --- 0.32378 0.33262 0.34382 0.34780 0.34974 Eigenvalues --- 0.35047 0.35188 0.35267 0.35353 0.35417 Eigenvalues --- 0.35430 0.35494 0.35565 0.35748 0.35820 Eigenvalues --- 0.35983 0.36161 0.36648 0.40153 0.40427 Eigenvalues --- 0.42103 0.42550 0.43981 0.45846 0.46392 Eigenvalues --- 0.46641 0.47794 0.48249 0.48730 0.49015 Eigenvalues --- 0.50309 0.51288 0.51581 0.52676 0.53585 Eigenvalues --- 0.54433 0.56762 0.57266 0.58233 0.60591 Eigenvalues --- 0.64858 0.67855 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.69230347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77797 0.22203 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 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00162 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 -3.13890 -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 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.377093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726954 5.241215 7.313464 2 9 0 -1.081503 8.017214 3.886933 3 9 0 3.942241 9.708324 4.065605 4 8 0 3.113868 5.632783 4.849590 5 1 0 3.282212 5.418406 3.910326 6 7 0 5.206589 7.486686 0.927436 7 7 0 4.349675 6.049027 2.434245 8 7 0 4.957405 7.084170 3.062043 9 7 0 2.067104 7.504715 8.473852 10 7 0 -0.540315 9.410992 15.373957 11 6 0 4.523215 6.339412 1.157370 12 6 0 5.457253 7.928533 2.149195 13 6 0 4.960821 7.154148 4.513294 14 6 0 3.562572 6.916579 5.053937 15 6 0 2.450212 8.030543 4.955531 16 6 0 1.092334 7.559640 4.617184 17 6 0 0.152972 8.435600 4.211326 18 6 0 0.395530 9.854187 4.353824 19 6 0 1.685236 10.264608 4.333256 20 6 0 2.693377 9.394643 4.472611 21 6 0 3.119390 7.537975 6.306974 22 6 0 2.338107 6.871785 7.369183 23 6 0 1.066717 5.465521 8.879432 24 6 0 1.345898 6.720247 9.346062 25 6 0 0.942437 7.281839 10.649984 26 6 0 0.409312 6.470499 11.659550 27 6 0 0.024220 7.012944 12.874886 28 6 0 0.174650 8.386439 13.099309 29 6 0 0.712792 9.206879 12.101832 30 6 0 1.092276 8.653147 10.889216 31 6 0 -0.220664 8.953033 14.357300 32 1 0 4.143871 5.700332 0.373408 33 1 0 5.982961 8.833390 2.414331 34 1 0 0.856068 6.508071 4.713170 35 1 0 -0.443254 10.491875 4.628136 36 1 0 3.765247 8.310250 6.711901 37 1 0 0.508608 4.673549 9.356826 38 1 0 0.301154 5.402501 11.506899 39 1 0 -0.386264 6.377524 13.651177 40 1 0 0.829954 10.270105 12.277844 41 1 0 1.509389 9.282310 10.112216 42 1 0 5.360597 8.120239 4.807238 43 1 0 5.603780 6.364117 4.909148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228261 0.000000 3 F 5.950727 5.303752 0.000000 4 O 2.854388 4.920707 4.232124 0.000000 5 H 3.745874 5.079012 4.343172 0.978015 0.000000 6 N 7.611265 6.969949 4.047513 4.816610 4.108362 7 N 5.598036 5.956657 4.027132 2.744881 1.927687 8 N 5.648617 6.165990 2.987286 2.949657 2.510105 9 N 2.566249 5.587147 5.273014 4.211309 5.162843 10 N 9.354094 11.583921 12.168013 11.763937 12.726637 11 C 6.850008 6.455881 4.488311 4.014732 3.157072 12 C 6.914224 6.766309 3.022506 4.249007 3.759405 13 C 4.685954 6.135707 2.785991 2.416379 2.488795 14 C 3.358839 4.913322 2.985765 1.375219 1.905510 15 C 3.723345 3.689863 2.415175 2.490164 2.933928 16 C 3.612169 2.338420 3.611517 2.802390 3.143262 17 C 4.722793 1.343208 3.999953 4.126751 4.357316 18 C 5.640184 2.402933 3.561391 5.045335 5.310911 19 C 5.841049 3.592330 2.339906 4.874566 5.120046 20 C 5.124000 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871732 3.226645 2.398699 3.203592 22 C 1.742231 5.013163 4.640347 2.912950 3.868764 23 C 1.714200 6.004251 7.031568 4.523100 5.440832 24 C 2.542478 6.113632 6.599457 4.952430 5.915347 25 C 3.988982 7.097604 7.631560 6.409296 7.373596 26 C 4.704868 8.064021 8.979593 7.375090 8.331322 27 C 6.080110 9.111228 10.010964 8.709543 9.670595 28 C 6.765950 9.304951 9.876737 9.180386 10.144140 29 C 6.299482 8.492312 8.675352 8.434118 9.383774 30 C 4.982980 7.359463 7.469763 7.048866 7.997767 31 C 8.196733 10.547294 11.127409 10.608474 11.571646 32 H 7.363197 6.709496 5.453162 4.593656 3.651264 33 H 7.417467 7.262325 2.767084 4.940250 4.603712 34 H 3.020745 2.591208 4.492819 2.425366 2.778147 35 H 6.284124 2.660957 4.490318 6.026021 6.335174 36 H 3.733027 5.617589 2.998136 3.325858 4.055232 37 H 2.445800 6.605171 8.070676 5.293646 6.157276 38 H 4.432134 8.173882 9.336513 7.230778 8.160569 39 H 6.776687 9.925341 11.032378 9.501236 10.452837 40 H 7.123159 8.895874 8.800159 9.049860 9.978372 41 H 4.920446 6.860565 6.531597 6.602169 7.519049 42 H 5.270039 6.508321 2.254721 3.352167 3.524774 43 H 4.698024 6.962088 3.828315 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149665 0.000000 10 N 15.666264 14.235553 13.682918 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400821 12 C 1.323162 2.200120 1.340183 7.188465 14.596672 13 C 3.609621 2.432537 1.452941 4.917573 12.381835 14 C 4.478373 2.869663 2.437475 3.778644 11.382381 15 C 4.911104 3.727096 3.281301 3.577968 10.926687 16 C 5.526903 4.202077 4.193246 3.978327 11.036358 17 C 6.101100 5.144518 5.121503 4.764407 11.226592 18 C 6.363292 5.813716 5.491119 5.028798 11.068675 19 C 5.631731 5.336348 4.736904 4.990728 11.295079 20 C 4.746030 4.253399 3.528996 4.469225 11.370856 21 C 5.770482 4.327655 3.756836 2.409102 9.955491 22 C 7.078304 5.392305 5.045521 1.301668 8.877460 23 C 9.190098 7.256634 7.183279 2.307289 7.767119 24 C 9.293311 7.566137 7.257019 1.377054 6.865378 25 C 10.618517 8.979280 8.586961 2.459695 5.389598 26 C 11.799355 10.040436 9.745710 3.737184 4.831677 27 C 13.031613 11.342208 10.983318 4.876916 3.509229 28 C 13.201684 11.689223 11.194523 5.074807 2.595170 29 C 12.166364 10.800981 10.209820 4.230102 3.509806 30 C 10.840907 9.427546 8.869360 2.846606 4.832451 31 C 14.559070 13.095056 12.565344 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147045 33 H 2.151098 3.228110 2.128630 7.336015 14.520285 34 H 5.849487 4.196369 4.458596 4.074634 11.136841 35 H 7.392365 6.893782 6.575121 5.478554 10.800481 36 H 6.017953 4.873708 4.030630 2.576247 9.735538 37 H 10.051835 8.035413 8.076335 3.350232 7.729778 38 H 11.846188 9.955982 9.788987 4.091119 5.632957 39 H 13.942877 12.180172 11.882083 5.839029 3.491938 40 H 12.479348 11.273969 10.588532 4.862949 3.493083 41 H 10.062492 8.801851 8.150189 2.480952 5.648341 42 H 3.934205 3.308017 2.069228 4.966894 12.171375 43 H 4.155954 2.792348 2.085203 5.149384 12.511817 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612672 1.517839 0.000000 15 C 4.645782 4.114393 2.695701 1.577322 0.000000 16 C 5.022969 5.027880 3.891068 2.589664 1.476502 17 C 5.728846 5.713572 4.984849 3.826590 2.448514 18 C 6.293548 5.847185 5.306366 4.376055 2.812374 19 C 5.792024 4.945249 4.520712 3.905518 2.442020 20 C 4.865549 3.897019 3.187911 2.689654 1.467348 21 C 5.470439 4.785945 2.599131 1.467190 1.586450 22 C 6.606416 6.172039 3.887732 2.619482 2.679739 23 C 8.505370 8.404721 6.089226 4.792627 4.887780 24 C 8.791761 8.376043 6.050751 4.834721 4.713083 25 C 10.189203 9.647031 7.336395 6.189852 5.938076 26 C 11.279945 10.865286 8.500152 7.333223 7.179337 27 C 12.569598 12.058052 9.711138 8.584664 8.344886 28 C 12.872849 12.166371 9.906848 8.852486 8.463213 29 C 11.938297 11.099508 8.935624 7.939745 7.447954 30 C 10.575138 9.796227 7.606906 6.570275 6.118844 31 C 14.267921 13.502821 11.268906 10.247565 9.817222 32 H 1.080241 3.137399 4.463143 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110785 5.455510 4.160092 2.758291 2.217646 35 H 7.345405 6.894335 6.352766 5.386157 3.812806 36 H 5.942351 4.881279 2.756781 2.175371 2.211875 37 H 9.280261 9.329199 7.031030 5.733475 5.866058 38 H 11.216789 10.978744 8.584363 7.387151 7.378718 39 H 13.423846 12.994149 10.615808 9.476097 9.294747 40 H 12.359428 11.379121 9.330675 8.420105 7.826694 41 H 9.896114 8.990442 6.912987 5.949658 5.389200 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658810 2.644540 22 C 3.098159 4.146371 4.664838 4.599384 3.857610 23 C 4.748973 5.607808 6.339717 6.639391 6.124058 24 C 4.809487 5.543557 5.970530 6.148648 5.720019 25 C 6.041053 6.588683 6.823322 7.024935 6.759413 26 C 7.158747 7.707358 8.051284 8.348522 8.088242 27 C 8.344422 8.780535 8.989941 9.289334 9.132092 28 C 8.571591 8.888145 8.870546 9.091373 9.043250 29 C 7.673161 7.947852 7.781471 7.900329 7.884350 30 C 6.366643 6.747135 6.681265 6.777095 6.654784 31 C 9.926498 10.166028 10.062869 10.287572 10.314734 32 H 5.547841 6.175644 6.866460 6.523642 5.705728 33 H 5.513006 6.113608 6.001920 4.919462 3.920828 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477890 4.395124 4.393093 3.715362 2.709102 37 H 5.579827 6.384018 7.202905 7.607933 7.135650 38 H 7.262739 7.902343 8.425729 8.775928 8.434520 39 H 9.230204 9.676633 9.956865 10.306511 10.140674 40 H 8.130262 8.300146 7.946811 7.990495 8.072201 41 H 5.773812 6.113697 5.892946 5.864487 5.763644 42 H 4.309114 5.251088 5.278641 4.281502 2.974919 43 H 4.676287 5.872759 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950443 3.765425 2.422061 30 C 5.133200 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295530 7.319423 9.048562 9.453963 10.879263 33 H 5.003081 6.456269 8.792584 8.603292 9.779580 34 H 2.953564 3.063190 4.299887 4.663545 5.987649 35 H 4.923053 5.324880 6.754092 6.299609 6.963270 36 H 1.085130 2.130241 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288236 4.840317 2.737451 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953944 6.157764 5.889761 4.632821 3.404748 41 H 4.484939 3.744548 4.035293 2.679157 2.147676 42 H 2.758850 4.154232 6.485962 6.219221 7.372974 43 H 3.082865 4.119966 6.095537 6.159756 7.451680 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912896 13.228055 13.598472 12.713147 11.340792 33 H 11.050923 12.175542 12.169840 11.034575 9.786468 34 H 6.960833 8.219518 8.620901 7.867428 6.542224 35 H 8.144883 8.962721 8.750739 7.670970 6.703722 36 H 6.255095 7.325344 7.327835 6.258816 4.971148 37 H 2.922572 4.252546 5.282354 5.303568 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613423 9.736014 9.783832 8.717453 7.449364 43 H 8.518318 9.747074 10.032147 9.150834 7.832914 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458596 4.166973 0.000000 34 H 10.007320 5.504146 6.080855 0.000000 35 H 9.852625 7.880565 6.996267 4.191200 0.000000 36 H 8.645969 6.865240 4.864262 3.963092 5.178131 37 H 6.621976 9.745318 9.770929 5.004972 7.557742 38 H 4.582942 11.781757 11.257385 6.905431 8.589135 39 H 2.675683 14.045635 13.147814 9.024877 9.916975 40 H 2.676306 13.174994 11.220808 8.448542 7.758110 41 H 4.595894 10.705861 8.914697 6.105156 5.945671 42 H 11.092688 5.195692 2.573310 4.785260 6.272274 43 H 11.397114 4.810913 3.530608 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591430 2.279742 0.000000 39 H 8.314086 4.705930 2.453801 0.000000 40 H 6.590652 6.321159 4.956566 4.303187 0.000000 41 H 4.194751 4.776281 4.296264 4.955353 2.475341 42 H 2.491784 7.491343 8.824371 10.690123 8.997700 43 H 3.227623 6.971416 8.518971 10.597352 9.609570 41 42 43 41 H 0.000000 42 H 6.657703 0.000000 43 H 7.235455 1.775805 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): 0.3258611 0.0643691 0.0619615 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 2863.8724628395 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 = 2863.8383148606 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000010 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 3.44D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 0.000001281 -0.000000295 -0.000000091 2 9 -0.000000225 -0.000001664 0.000000053 3 9 -0.000001017 0.000001196 -0.000000008 4 8 0.000001116 0.000000661 -0.000000137 5 1 0.000001193 0.000000788 -0.000000086 6 7 0.000000128 0.000001994 0.000000072 7 7 0.000000645 0.000001395 -0.000000160 8 7 0.000000337 0.000001827 -0.000000038 9 7 0.000000104 -0.000000104 0.000000038 10 7 -0.000000997 -0.000001920 0.000000193 11 6 0.000000737 0.000001651 -0.000000053 12 6 -0.000000171 0.000002127 -0.000000192 13 6 0.000000159 0.000001696 0.000000094 14 6 0.000000292 0.000000867 -0.000000032 15 6 -0.000000133 0.000000091 0.000000186 16 6 -0.000000050 -0.000000456 -0.000000050 17 6 -0.000000487 -0.000001022 -0.000000032 18 6 -0.000001141 -0.000000603 0.000000119 19 6 -0.000001755 -0.000000376 0.000000142 20 6 -0.000001198 0.000000556 0.000000158 21 6 0.000000045 0.000000645 -0.000000092 22 6 0.000000396 0.000000084 -0.000000072 23 6 0.000001197 -0.000000722 -0.000000123 24 6 0.000000475 -0.000000629 -0.000000041 25 6 0.000000186 -0.000000877 -0.000000029 26 6 0.000000594 -0.000001246 -0.000000044 27 6 0.000000303 -0.000001396 0.000000008 28 6 -0.000000441 -0.000001392 0.000000135 29 6 -0.000000881 -0.000001122 0.000000218 30 6 -0.000000551 -0.000000800 0.000000078 31 6 -0.000000673 -0.000001844 -0.000000193 32 1 0.000001040 0.000001451 -0.000000078 33 1 -0.000000703 0.000002322 0.000000073 34 1 0.000000610 -0.000000648 -0.000000076 35 1 -0.000001594 -0.000001406 0.000000212 36 1 -0.000000409 0.000000905 0.000000056 37 1 0.000001650 -0.000001042 -0.000000151 38 1 0.000001186 -0.000001270 -0.000000131 39 1 0.000000664 -0.000001768 -0.000000097 40 1 -0.000001427 -0.000001057 0.000000150 41 1 -0.000000890 -0.000000537 0.000000097 42 1 -0.000000291 0.000001912 0.000000018 43 1 0.000000698 0.000002029 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 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 0.000000310 RMS 0.000000082 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 25 79 DE= -2.91D-11 DEPred=-7.38D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00036 0.00197 0.00306 0.00922 0.01090 Eigenvalues --- 0.01229 0.01499 0.01545 0.01637 0.01810 Eigenvalues --- 0.01875 0.01937 0.01978 0.02050 0.02101 Eigenvalues --- 0.02121 0.02152 0.02165 0.02196 0.02203 Eigenvalues --- 0.02211 0.02218 0.02241 0.02266 0.02430 Eigenvalues --- 0.02488 0.02512 0.02578 0.02621 0.02846 Eigenvalues --- 0.02877 0.03565 0.04987 0.05527 0.05646 Eigenvalues --- 0.05854 0.06063 0.06691 0.07207 0.07567 Eigenvalues --- 0.08064 0.08310 0.09315 0.10237 0.12393 Eigenvalues --- 0.13117 0.14756 0.15660 0.15864 0.15965 Eigenvalues --- 0.16000 0.16007 0.16012 0.16051 0.16162 Eigenvalues --- 0.16677 0.17590 0.18233 0.20099 0.21066 Eigenvalues --- 0.21963 0.22286 0.22852 0.22940 0.23870 Eigenvalues --- 0.24088 0.24366 0.24596 0.24801 0.24930 Eigenvalues --- 0.25004 0.25432 0.26010 0.26841 0.28147 Eigenvalues --- 0.28423 0.29760 0.30701 0.31370 0.32274 Eigenvalues --- 0.32362 0.33261 0.34401 0.34796 0.34976 Eigenvalues --- 0.35061 0.35195 0.35259 0.35344 0.35423 Eigenvalues --- 0.35431 0.35495 0.35580 0.35754 0.35824 Eigenvalues --- 0.35983 0.36162 0.36604 0.40318 0.40877 Eigenvalues --- 0.42104 0.42551 0.44235 0.45859 0.46534 Eigenvalues --- 0.46658 0.47797 0.48471 0.48735 0.49190 Eigenvalues --- 0.50568 0.51254 0.51655 0.52663 0.53626 Eigenvalues --- 0.54551 0.56745 0.57386 0.58219 0.60538 Eigenvalues --- 0.64849 0.68076 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.50115820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06990 0.93010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00001 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 -0.00000 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0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.819474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726926 5.241229 7.313456 2 9 0 -1.081501 8.017176 3.886879 3 9 0 3.942228 9.708332 4.065613 4 8 0 3.113876 5.632786 4.849599 5 1 0 3.282230 5.418405 3.910338 6 7 0 5.206590 7.486693 0.927447 7 7 0 4.349700 6.049024 2.434260 8 7 0 4.957412 7.084179 3.062056 9 7 0 2.067096 7.504720 8.473854 10 7 0 -0.540266 9.410980 15.373985 11 6 0 4.523236 6.339408 1.157384 12 6 0 5.457246 7.928548 2.149205 13 6 0 4.960821 7.154163 4.513306 14 6 0 3.562570 6.916586 5.053943 15 6 0 2.450200 8.030541 4.955522 16 6 0 1.092331 7.559626 4.617163 17 6 0 0.152967 8.435575 4.211286 18 6 0 0.395512 9.854165 4.353776 19 6 0 1.685214 10.264598 4.333225 20 6 0 2.693360 9.394641 4.472599 21 6 0 3.119372 7.537985 6.306973 22 6 0 2.338091 6.871794 7.369180 23 6 0 1.066694 5.465532 8.879426 24 6 0 1.345887 6.720253 9.346063 25 6 0 0.942436 7.281841 10.649990 26 6 0 0.409274 6.470507 11.659540 27 6 0 0.024194 7.012948 12.874881 28 6 0 0.174674 8.386434 13.099326 29 6 0 0.712852 9.206869 12.101864 30 6 0 1.092324 8.653141 10.889242 31 6 0 -0.220626 8.953024 14.357323 32 1 0 4.143904 5.700320 0.373424 33 1 0 5.982938 8.833414 2.414339 34 1 0 0.856072 6.508056 4.713152 35 1 0 -0.443282 10.491848 4.628070 36 1 0 3.765220 8.310268 6.711900 37 1 0 0.508583 4.673560 9.356818 38 1 0 0.301075 5.402515 11.506873 39 1 0 -0.386318 6.377532 13.651160 40 1 0 0.830052 10.270087 12.277892 41 1 0 1.509464 9.282299 10.112254 42 1 0 5.360588 8.120257 4.807248 43 1 0 5.603782 6.364138 4.909167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228248 0.000000 3 F 5.950719 5.303754 0.000000 4 O 2.854389 4.920704 4.232125 0.000000 5 H 3.745874 5.079007 4.343177 0.978015 0.000000 6 N 7.611260 6.969916 4.047514 4.816607 4.108359 7 N 5.598038 5.956649 4.027143 2.744882 1.927687 8 N 5.648620 6.165978 2.987291 2.949657 2.510104 9 N 2.566249 5.587183 5.273009 4.211308 5.162843 10 N 9.354096 11.584007 12.168009 11.763936 12.726639 11 C 6.850005 6.455860 4.488319 4.014730 3.157071 12 C 6.914221 6.766282 3.022503 4.249004 3.759402 13 C 4.685961 6.135703 2.785990 2.416379 2.488794 14 C 3.358841 4.913322 2.985763 1.375218 1.905511 15 C 3.723337 3.689863 2.415175 2.490164 2.933929 16 C 3.612156 2.338420 3.611518 2.802389 3.143261 17 C 4.722781 1.343208 3.999954 4.126749 4.357313 18 C 5.640173 2.402933 3.561391 5.045334 5.310909 19 C 5.841041 3.592331 2.339906 4.874567 5.120047 20 C 5.123992 4.060794 1.350449 3.804013 4.058739 21 C 2.868275 4.871736 3.226638 2.398698 3.203592 22 C 1.742231 5.013175 4.640341 2.912950 3.868764 23 C 1.714200 6.004261 7.031561 4.523100 5.440833 24 C 2.542478 6.113665 6.599451 4.952430 5.915348 25 C 3.988982 7.097655 7.631555 6.409295 7.373597 26 C 4.704868 8.064047 8.979589 7.375090 8.331322 27 C 6.080110 9.111269 10.010959 8.709543 9.670595 28 C 6.765951 9.305025 9.876733 9.180386 10.144141 29 C 6.299484 8.492411 8.675348 8.434117 9.383777 30 C 4.982982 7.359555 7.469759 7.048866 7.997769 31 C 8.196734 10.547375 11.127405 10.608473 11.571648 32 H 7.363192 6.709474 5.453173 4.593655 3.651263 33 H 7.417464 7.262294 2.767071 4.940246 4.603708 34 H 3.020731 2.591208 4.492821 2.425365 2.778146 35 H 6.284115 2.660956 4.490318 6.026021 6.335172 36 H 3.733030 5.617593 2.998125 3.325857 4.055232 37 H 2.445800 6.605177 8.070669 5.293646 6.157277 38 H 4.432134 8.173877 9.336510 7.230779 8.160569 39 H 6.776687 9.925366 11.032374 9.501236 10.452837 40 H 7.123161 8.895995 8.800155 9.049859 9.978375 41 H 4.920448 6.860680 6.531594 6.602168 7.519052 42 H 5.270046 6.508319 2.254717 3.352167 3.524774 43 H 4.698036 6.962084 3.828313 2.595777 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173433 6.618613 6.149662 0.000000 10 N 15.666259 14.235554 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805211 15.400822 12 C 1.323162 2.200120 1.340183 7.188459 14.596662 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478369 2.869665 2.437475 3.778643 11.382378 15 C 4.911094 3.727100 3.281299 3.577977 10.926704 16 C 5.526884 4.202075 4.193240 3.978348 11.036399 17 C 6.101072 5.144513 5.121493 4.764438 11.226657 18 C 6.363264 5.813712 5.491111 5.028830 11.068744 19 C 5.631711 5.336349 4.736899 4.990749 11.295123 20 C 4.746019 4.253404 3.528994 4.469234 11.370875 21 C 5.770477 4.327657 3.756836 2.409101 9.955489 22 C 7.078299 5.392306 5.045520 1.301668 8.877460 23 C 9.190093 7.256636 7.183279 2.307289 7.767121 24 C 9.293307 7.566139 7.257017 1.377054 6.865379 25 C 10.618512 8.979282 8.586958 2.459695 5.389598 26 C 11.799352 10.040438 9.745711 3.737187 4.831677 27 C 13.031610 11.342210 10.983317 4.876918 3.509229 28 C 13.201679 11.689224 11.194518 5.074807 2.595170 29 C 12.166358 10.800982 10.209811 4.230099 3.509806 30 C 10.840902 9.427547 8.869351 2.846603 4.832451 31 C 14.559065 13.095058 12.565338 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147051 33 H 2.151098 3.228110 2.128630 7.336005 14.520268 34 H 5.849470 4.196367 4.458590 4.074654 11.136879 35 H 7.392335 6.893777 6.575113 5.478593 10.800572 36 H 6.017950 4.873710 4.030630 2.576241 9.735527 37 H 10.051830 8.035415 8.076335 3.350232 7.729782 38 H 11.846186 9.955985 9.788994 4.091124 5.632956 39 H 13.942874 12.180174 11.882085 5.839032 3.491938 40 H 12.479341 11.273969 10.588519 4.862945 3.493083 41 H 10.062486 8.801853 8.150177 2.480946 5.648341 42 H 3.934206 3.308017 2.069228 4.966888 12.171358 43 H 4.155957 2.792344 2.085203 5.149376 12.511794 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612667 1.517839 0.000000 15 C 4.645778 4.114382 2.695702 1.577323 0.000000 16 C 5.022958 5.027863 3.891067 2.589664 1.476502 17 C 5.728829 5.713548 4.984846 3.826590 2.448514 18 C 6.293532 5.847161 5.306365 4.376056 2.812374 19 C 5.792016 4.945229 4.520711 3.905520 2.442021 20 C 4.865547 3.897006 3.187911 2.689655 1.467347 21 C 5.470437 4.785940 2.599133 1.467190 1.586449 22 C 6.606414 6.172034 3.887732 2.619481 2.679741 23 C 8.505367 8.404717 6.089228 4.792628 4.887779 24 C 8.791760 8.376038 6.050749 4.834721 4.713089 25 C 10.189203 9.647024 7.336389 6.189851 5.938086 26 C 11.279945 10.865283 8.500154 7.333225 7.179342 27 C 12.569597 12.058047 9.711136 8.584665 8.344894 28 C 12.872850 12.166362 9.906837 8.852485 8.463228 29 C 11.938299 11.099495 8.935606 7.939741 7.447975 30 C 10.575140 9.796215 7.606889 6.570271 6.118864 31 C 14.267922 13.502812 11.268894 10.247563 9.817238 32 H 1.080241 3.137399 4.463142 4.870781 5.412410 33 H 3.151307 1.079551 2.875808 4.062009 4.425206 34 H 5.110775 5.455495 4.160091 2.758291 2.217645 35 H 7.345388 6.894310 6.352766 5.386160 3.812807 36 H 5.942350 4.881275 2.756783 2.175371 2.211875 37 H 9.280258 9.329196 7.031032 5.733475 5.866055 38 H 11.216788 10.978747 8.584374 7.387156 7.378717 39 H 13.423845 12.994148 10.615810 9.476099 9.294752 40 H 12.359431 11.379104 9.330650 8.420099 7.826720 41 H 9.896117 8.990427 6.912962 5.949652 5.389228 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904365 3.175884 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783704 2.389137 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639095 3.741274 4.074197 3.658812 2.644538 22 C 3.098166 4.146381 4.664849 4.599390 3.857610 23 C 4.748976 5.607815 6.339724 6.639393 6.124056 24 C 4.809504 5.543584 5.970556 6.148664 5.720024 25 C 6.041079 6.588723 6.823363 7.024961 6.759424 26 C 7.158759 7.707379 8.051306 8.348536 8.088246 27 C 8.344441 8.780566 8.989974 9.289355 9.132100 28 C 8.571627 8.888202 8.870606 9.091411 9.043266 29 C 7.673211 7.947930 7.781553 7.900382 7.884374 30 C 6.366691 6.747209 6.681342 6.777144 6.654806 31 C 9.926537 10.166090 10.062934 10.287614 10.314752 32 H 5.547832 6.175628 6.866446 6.523635 5.705727 33 H 5.512986 6.113580 6.001890 4.919435 3.920808 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326644 36 H 3.477891 4.395128 4.393097 3.715364 2.709099 37 H 5.579827 6.384021 7.202908 7.607934 7.135646 38 H 7.262735 7.902340 8.425729 8.775928 8.434518 39 H 9.230215 9.676652 9.956887 10.306525 10.140678 40 H 8.130324 8.300241 7.946913 7.990561 8.072231 41 H 5.773875 6.113792 5.893046 5.864553 5.763674 42 H 4.309114 5.251087 5.278642 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492864 5.521980 4.950446 3.765426 2.422061 30 C 5.133195 4.137145 3.768404 2.486313 1.400061 31 C 8.829840 7.727398 6.620208 5.705432 4.229644 32 H 6.295529 7.319421 9.048559 9.453963 10.879265 33 H 5.003073 6.456262 8.792579 8.603283 9.779569 34 H 2.953565 3.063196 4.299890 4.663562 5.987674 35 H 4.923061 5.324895 6.754103 6.299643 6.963323 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679158 2.147676 42 H 2.758852 4.154233 6.485964 6.219218 7.372967 43 H 3.082867 4.119966 6.095541 6.159751 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912895 13.228055 13.598477 12.713155 11.340799 33 H 11.050919 12.175536 12.169826 11.034555 9.786449 34 H 6.960844 8.219536 8.620935 7.867475 6.542270 35 H 8.144913 8.962766 8.750817 7.671076 6.703820 36 H 6.255097 7.325343 7.327826 6.258798 4.971129 37 H 2.922569 4.252545 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613425 9.736012 9.783818 8.717430 7.449342 43 H 8.518320 9.747070 10.032128 9.150803 7.832885 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007357 5.504136 6.080838 0.000000 35 H 9.852711 7.880548 6.996236 4.191200 0.000000 36 H 8.645958 6.865240 4.864256 3.963093 5.178140 37 H 6.621980 9.745315 9.770924 5.004973 7.557749 38 H 4.582941 11.781753 11.257389 6.905424 8.589138 39 H 2.675683 14.045633 13.147811 9.024886 9.917005 40 H 2.676306 13.175004 11.220781 8.448600 7.758242 41 H 4.595894 10.705871 8.914671 6.105215 5.945797 42 H 11.092672 5.195692 2.573310 4.785260 6.272277 43 H 11.397093 4.810911 3.530616 4.753934 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279731 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590627 6.321166 4.956566 4.303187 0.000000 41 H 4.194722 4.776288 4.296265 4.955353 2.475341 42 H 2.491787 7.491346 8.824385 10.690127 8.997668 43 H 3.227627 6.971421 8.518988 10.597355 9.609529 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235415 1.775805 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): 0.3258602 0.0643689 0.0619615 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 2863.8719479220 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 = 2863.8377999552 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000006 -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 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2496 1744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001289 -0.000000256 -0.000000109 2 9 -0.000000232 -0.000001676 0.000000057 3 9 -0.000001291 0.000001128 0.000000101 4 8 0.000001125 0.000000630 -0.000000090 5 1 0.000001211 0.000000771 -0.000000136 6 7 0.000000080 0.000002019 -0.000000019 7 7 0.000000825 0.000001469 -0.000000097 8 7 0.000000196 0.000001775 -0.000000144 9 7 0.000000034 -0.000000168 -0.000000027 10 7 -0.000000999 -0.000001956 0.000000105 11 6 0.000000651 0.000001566 0.000000008 12 6 -0.000000144 0.000002104 0.000000115 13 6 0.000000213 0.000001691 0.000000015 14 6 0.000000196 0.000000889 -0.000000100 15 6 -0.000000145 0.000000344 0.000000082 16 6 -0.000000046 -0.000000472 -0.000000038 17 6 -0.000000486 -0.000001027 -0.000000022 18 6 -0.000001211 -0.000000836 0.000000112 19 6 -0.000001555 -0.000000263 0.000000128 20 6 -0.000000993 0.000000589 0.000000048 21 6 0.000000123 0.000000508 0.000000122 22 6 0.000000417 0.000000129 -0.000000083 23 6 0.000001253 -0.000000691 -0.000000082 24 6 0.000000435 -0.000000605 -0.000000030 25 6 0.000000199 -0.000000858 -0.000000013 26 6 0.000000666 -0.000001207 -0.000000073 27 6 0.000000356 -0.000001383 0.000000006 28 6 -0.000000435 -0.000001472 0.000000060 29 6 -0.000000921 -0.000001127 0.000000153 30 6 -0.000000611 -0.000000860 0.000000042 31 6 -0.000000714 -0.000001736 0.000000019 32 1 0.000001042 0.000001445 -0.000000133 33 1 -0.000000711 0.000002390 0.000000032 34 1 0.000000591 -0.000000663 -0.000000065 35 1 -0.000001632 -0.000001328 0.000000215 36 1 -0.000000366 0.000000907 0.000000027 37 1 0.000001633 -0.000001065 -0.000000128 38 1 0.000001257 -0.000001316 -0.000000118 39 1 0.000000707 -0.000001784 -0.000000057 40 1 -0.000001493 -0.000001023 0.000000138 41 1 -0.000000934 -0.000000523 0.000000070 42 1 -0.000000301 0.000001912 0.000000012 43 1 0.000000719 0.000002030 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 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 0.000000092 RMS 0.000000029 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 25 80 DE= 3.59D-11 DEPred=-3.82D-11 R=-9.41D-01 Trust test=-9.41D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00145 0.00154 0.00282 0.00894 0.01072 Eigenvalues --- 0.01176 0.01466 0.01530 0.01593 0.01808 Eigenvalues --- 0.01875 0.01935 0.01977 0.02037 0.02099 Eigenvalues --- 0.02119 0.02152 0.02157 0.02166 0.02200 Eigenvalues --- 0.02210 0.02217 0.02236 0.02262 0.02425 Eigenvalues --- 0.02483 0.02513 0.02581 0.02614 0.02789 Eigenvalues --- 0.02910 0.03543 0.04920 0.05336 0.05629 Eigenvalues --- 0.05792 0.05955 0.06550 0.07079 0.07500 Eigenvalues --- 0.07906 0.08232 0.09263 0.09838 0.12386 Eigenvalues --- 0.13012 0.14614 0.15537 0.15866 0.15965 Eigenvalues --- 0.16000 0.16007 0.16013 0.16042 0.16164 Eigenvalues --- 0.16635 0.17638 0.18115 0.20134 0.21058 Eigenvalues --- 0.21665 0.22092 0.22815 0.22953 0.23806 Eigenvalues --- 0.24110 0.24332 0.24565 0.24836 0.24963 Eigenvalues --- 0.25004 0.25277 0.25986 0.26815 0.28136 Eigenvalues --- 0.28496 0.29785 0.30466 0.31064 0.32097 Eigenvalues --- 0.32394 0.33222 0.34392 0.34729 0.34963 Eigenvalues --- 0.35022 0.35183 0.35270 0.35359 0.35415 Eigenvalues --- 0.35431 0.35497 0.35571 0.35752 0.35827 Eigenvalues --- 0.35984 0.36172 0.36758 0.40366 0.40661 Eigenvalues --- 0.42120 0.42534 0.43037 0.45860 0.46431 Eigenvalues --- 0.46649 0.47801 0.48413 0.48739 0.48997 Eigenvalues --- 0.50394 0.51311 0.51584 0.52706 0.53393 Eigenvalues --- 0.54461 0.56750 0.57016 0.58315 0.60630 Eigenvalues --- 0.64926 0.68070 1.28369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.32802144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88667 0.11333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00001 -0.00001 2.98070 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000102 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.856590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726928 5.241228 7.313455 2 9 0 -1.081511 8.017188 3.886907 3 9 0 3.942219 9.708328 4.065583 4 8 0 3.113873 5.632786 4.849595 5 1 0 3.282223 5.418407 3.910332 6 7 0 5.206616 7.486680 0.927445 7 7 0 4.349693 6.049028 2.434255 8 7 0 4.957414 7.084177 3.062052 9 7 0 2.067094 7.504721 8.473851 10 7 0 -0.540272 9.410982 15.373979 11 6 0 4.523244 6.339405 1.157380 12 6 0 5.457267 7.928536 2.149203 13 6 0 4.960818 7.154163 4.513303 14 6 0 3.562567 6.916587 5.053937 15 6 0 2.450201 8.030541 4.955519 16 6 0 1.092327 7.559629 4.617165 17 6 0 0.152960 8.435583 4.211306 18 6 0 0.395508 9.854172 4.353808 19 6 0 1.685211 10.264598 4.333241 20 6 0 2.693358 9.394641 4.472596 21 6 0 3.119373 7.537985 6.306970 22 6 0 2.338090 6.871794 7.369178 23 6 0 1.066696 5.465531 8.879425 24 6 0 1.345887 6.720254 9.346060 25 6 0 0.942435 7.281842 10.649986 26 6 0 0.409284 6.470505 11.659541 27 6 0 0.024203 7.012947 12.874882 28 6 0 0.174670 8.386435 13.099321 29 6 0 0.712838 9.206872 12.101855 30 6 0 1.092310 8.653143 10.889234 31 6 0 -0.220631 8.953025 14.357318 32 1 0 4.143909 5.700319 0.373419 33 1 0 5.982970 8.833395 2.414339 34 1 0 0.856069 6.508058 4.713146 35 1 0 -0.443279 10.491853 4.628124 36 1 0 3.765222 8.310267 6.711897 37 1 0 0.508587 4.673559 9.356817 38 1 0 0.301095 5.402512 11.506878 39 1 0 -0.386301 6.377529 13.651164 40 1 0 0.830028 10.270092 12.277879 41 1 0 1.509442 9.282303 10.112243 42 1 0 5.360585 8.120259 4.807244 43 1 0 5.603780 6.364140 4.909166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228242 0.000000 3 F 5.950728 5.303749 0.000000 4 O 2.854389 4.920710 4.232124 0.000000 5 H 3.745874 5.079014 4.343170 0.978015 0.000000 6 N 7.611268 6.969964 4.047510 4.816612 4.108364 7 N 5.598037 5.956662 4.027127 2.744881 1.927687 8 N 5.648620 6.165996 2.987284 2.949658 2.510106 9 N 2.566249 5.587163 5.273026 4.211309 5.162843 10 N 9.354095 11.583972 12.168030 11.763937 12.726638 11 C 6.850009 6.455893 4.488305 4.014733 3.157074 12 C 6.914227 6.766321 3.022506 4.249009 3.759407 13 C 4.685959 6.135709 2.785993 2.416379 2.488796 14 C 3.358841 4.913323 2.985766 1.375219 1.905510 15 C 3.723338 3.689864 2.415176 2.490162 2.933925 16 C 3.612157 2.338420 3.611514 2.802391 3.143260 17 C 4.722775 1.343208 3.999950 4.126753 4.357318 18 C 5.640163 2.402934 3.561390 5.045336 5.310913 19 C 5.841033 3.592328 2.339906 4.874565 5.120046 20 C 5.123993 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871731 3.226652 2.398699 3.203592 22 C 1.742232 5.013163 4.640354 2.912950 3.868763 23 C 1.714200 6.004246 7.031574 4.523101 5.440832 24 C 2.542478 6.113644 6.599467 4.952430 5.915348 25 C 3.988982 7.097629 7.631573 6.409296 7.373597 26 C 4.704868 8.064027 8.979606 7.375090 8.331322 27 C 6.080110 9.111245 10.010978 8.709543 9.670595 28 C 6.765951 9.304993 9.876753 9.180386 10.144141 29 C 6.299484 8.492373 8.675369 8.434118 9.383776 30 C 4.982981 7.359519 7.469779 7.048867 7.997769 31 C 8.196733 10.547341 11.127426 10.608474 11.571647 32 H 7.363196 6.709508 5.453155 4.593657 3.651265 33 H 7.417472 7.262338 2.767089 4.940252 4.603713 34 H 3.020738 2.591208 4.492815 2.425366 2.778141 35 H 6.284096 2.660961 4.490318 6.026020 6.335175 36 H 3.733030 5.617587 2.998146 3.325858 4.055232 37 H 2.445800 6.605163 8.070681 5.293646 6.157276 38 H 4.432134 8.173866 9.336525 7.230779 8.160569 39 H 6.776687 9.925347 11.032392 9.501236 10.452836 40 H 7.123160 8.895952 8.800177 9.049860 9.978374 41 H 4.920448 6.860639 6.531615 6.602170 7.519052 42 H 5.270044 6.508321 2.254725 3.352168 3.524775 43 H 4.698033 6.962090 3.828317 2.595778 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173443 6.618611 6.149664 0.000000 10 N 15.666270 14.235552 13.682913 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805215 15.400827 12 C 1.323162 2.200120 1.340183 7.188467 14.596671 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478375 2.869662 2.437476 3.778644 11.382379 15 C 4.911109 3.727095 3.281301 3.577977 10.926704 16 C 5.526910 4.202076 4.193248 3.978343 11.036391 17 C 6.101114 5.144523 5.121509 4.764421 11.226631 18 C 6.363312 5.813723 5.491128 5.028805 11.068707 19 C 5.631747 5.336351 4.736909 4.990732 11.295102 20 C 4.746038 4.253399 3.528998 4.469234 11.370875 21 C 5.770486 4.327655 3.756837 2.409101 9.955489 22 C 7.078308 5.392304 5.045521 1.301668 8.877460 23 C 9.190101 7.256634 7.183280 2.307289 7.767121 24 C 9.293316 7.566138 7.257019 1.377054 6.865378 25 C 10.618522 8.979280 8.586959 2.459695 5.389598 26 C 11.799360 10.040437 9.745711 3.737186 4.831677 27 C 13.031619 11.342208 10.983318 4.876917 3.509229 28 C 13.201690 11.689222 11.194520 5.074807 2.595170 29 C 12.166370 10.800981 10.209814 4.230100 3.509806 30 C 10.840913 9.427546 8.869355 2.846604 4.832451 31 C 14.559075 13.095056 12.565340 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147055 33 H 2.151098 3.228110 2.128630 7.336017 14.520281 34 H 5.849486 4.196362 4.458593 4.074656 11.136880 35 H 7.392389 6.893790 6.575129 5.478553 10.800513 36 H 6.017957 4.873708 4.030631 2.576242 9.735528 37 H 10.051838 8.035414 8.076336 3.350232 7.729781 38 H 11.846193 9.955983 9.788992 4.091123 5.632956 39 H 13.942882 12.180172 11.882084 5.839031 3.491938 40 H 12.479354 11.273968 10.588523 4.862946 3.493083 41 H 10.062498 8.801851 8.150181 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171359 43 H 4.155953 2.792350 2.085203 5.149374 12.511791 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612673 1.517839 0.000000 15 C 4.645784 4.114397 2.695699 1.577320 0.000000 16 C 5.022972 5.027886 3.891069 2.589664 1.476503 17 C 5.728857 5.713584 4.984851 3.826591 2.448515 18 C 6.293563 5.847201 5.306368 4.376054 2.812374 19 C 5.792035 4.945262 4.520711 3.905515 2.442018 20 C 4.865553 3.897026 3.187911 2.689653 1.467348 21 C 5.470441 4.785949 2.599131 1.467190 1.586450 22 C 6.606418 6.172042 3.887731 2.619482 2.679741 23 C 8.505372 8.404724 6.089227 4.792629 4.887780 24 C 8.791764 8.376046 6.050748 4.834722 4.713090 25 C 10.189208 9.647033 7.336388 6.189852 5.938086 26 C 11.279949 10.865290 8.500152 7.333225 7.179343 27 C 12.569601 12.058054 9.711134 8.584666 8.344895 28 C 12.872854 12.166371 9.906837 8.852486 8.463227 29 C 11.938304 11.099506 8.935608 7.939742 7.447974 30 C 10.575144 9.796226 7.606891 6.570273 6.118862 31 C 14.267926 13.502821 11.268893 10.247564 9.817237 32 H 1.080241 3.137399 4.463143 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062017 4.425227 34 H 5.110781 5.455510 4.160091 2.758291 2.217646 35 H 7.345423 6.894353 6.352765 5.386154 3.812804 36 H 5.942353 4.881282 2.756781 2.175372 2.211876 37 H 9.280263 9.329202 7.031031 5.733476 5.866056 38 H 11.216791 10.978751 8.584369 7.387155 7.378719 39 H 13.423849 12.994153 10.615807 9.476099 9.294753 40 H 12.359435 11.379117 9.330653 8.420101 7.826718 41 H 9.896121 8.990440 6.912967 5.949655 5.389224 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904365 3.175877 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783700 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639095 3.741269 4.074187 3.658804 2.644540 22 C 3.098163 4.146370 4.664832 4.599378 3.857610 23 C 4.748974 5.607803 6.339706 6.639382 6.124057 24 C 4.809500 5.543566 5.970532 6.148648 5.720025 25 C 6.041073 6.588702 6.823333 7.024943 6.759424 26 C 7.158757 7.707363 8.051282 8.348521 8.088248 27 C 8.344437 8.780548 8.989946 9.289339 9.132101 28 C 8.571620 8.888178 8.870571 9.091391 9.043266 29 C 7.673201 7.947900 7.781513 7.900358 7.884372 30 C 6.366680 6.747180 6.681302 6.777121 6.654805 31 C 9.926529 10.166065 10.062898 10.287593 10.314751 32 H 5.547844 6.175655 6.866476 6.523652 5.705731 33 H 5.513013 6.113621 6.001938 4.919478 3.920837 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395122 4.393086 3.715355 2.709102 37 H 5.579826 6.384010 7.202891 7.607923 7.135648 38 H 7.262736 7.902331 8.425711 8.775917 8.434521 39 H 9.230213 9.676637 9.956863 10.306511 10.140680 40 H 8.130310 8.300208 7.946868 7.990535 8.072228 41 H 5.773861 6.113758 5.893001 5.864526 5.763671 42 H 4.309113 5.251088 5.278640 4.281500 2.974918 43 H 4.676288 5.872761 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765426 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295532 7.319425 9.048563 9.453967 10.879269 33 H 5.003085 6.456272 8.792587 8.603294 9.779581 34 H 2.953568 3.063200 4.299896 4.663565 5.987677 35 H 4.923042 5.324868 6.754072 6.299603 6.963275 36 H 1.085130 2.130240 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840321 2.737449 2.738095 2.162744 39 H 8.220316 6.865127 5.070743 4.653155 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219218 7.372966 43 H 3.082864 4.119963 6.095538 6.159748 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713158 11.340802 33 H 11.050927 12.175545 12.169839 11.034571 9.786465 34 H 6.960850 8.219541 8.620936 7.867473 6.542267 35 H 8.144871 8.962719 8.750761 7.671013 6.703759 36 H 6.255096 7.325343 7.327827 6.258802 4.971133 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613423 9.736011 9.783819 8.717433 7.449345 43 H 8.518314 9.747064 10.032126 9.150804 7.832886 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458593 4.166973 0.000000 34 H 10.007357 5.504141 6.080857 0.000000 35 H 9.852653 7.880585 6.996286 4.191200 0.000000 36 H 8.645960 6.865241 4.864266 3.963096 5.178119 37 H 6.621979 9.745319 9.770932 5.004979 7.557720 38 H 4.582941 11.781758 11.257394 6.905434 8.589105 39 H 2.675683 14.045638 13.147819 9.024893 9.916963 40 H 2.676306 13.175007 11.220799 8.448595 7.758172 41 H 4.595894 10.705873 8.914690 6.105209 5.945729 42 H 11.092673 5.195692 2.573309 4.785259 6.272271 43 H 11.397090 4.810913 3.530605 4.753935 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591438 2.279734 0.000000 39 H 8.314087 4.705928 2.453800 0.000000 40 H 6.590632 6.321164 4.956566 4.303187 0.000000 41 H 4.194729 4.776286 4.296265 4.955353 2.475340 42 H 2.491784 7.491345 8.824380 10.690123 8.997673 43 H 3.227622 6.971418 8.518979 10.597348 9.609532 41 42 43 41 H 0.000000 42 H 6.657677 0.000000 43 H 7.235419 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8718019400 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 = 2863.8376539776 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000005 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 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2169 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1910 68. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001376 -0.000000216 -0.000000168 2 9 -0.000000280 -0.000001661 0.000000002 3 9 -0.000000999 0.000001255 0.000000148 4 8 0.000001116 0.000000828 0.000000044 5 1 0.000001253 0.000000710 -0.000000255 6 7 -0.000000114 0.000002011 0.000000140 7 7 0.000000984 0.000001321 -0.000000090 8 7 0.000000295 0.000001762 0.000000169 9 7 0.000000072 -0.000000198 -0.000000064 10 7 -0.000000916 -0.000002053 -0.000000052 11 6 0.000000730 0.000001754 -0.000000189 12 6 -0.000000224 0.000002094 -0.000000208 13 6 0.000000251 0.000001720 -0.000000064 14 6 0.000000372 0.000000531 0.000000011 15 6 -0.000000472 0.000000547 -0.000000004 16 6 0.000000121 -0.000000627 0.000000097 17 6 -0.000000412 -0.000000808 0.000000121 18 6 -0.000001315 -0.000001142 0.000000098 19 6 -0.000001525 0.000000166 0.000000132 20 6 -0.000001207 0.000000083 0.000000125 21 6 0.000000036 0.000000548 -0.000000126 22 6 0.000000356 0.000000068 0.000000063 23 6 0.000001150 -0.000000742 -0.000000110 24 6 0.000000552 -0.000000514 -0.000000062 25 6 0.000000167 -0.000000924 0.000000038 26 6 0.000000633 -0.000001174 -0.000000055 27 6 0.000000349 -0.000001686 -0.000000185 28 6 -0.000000381 -0.000001452 -0.000000023 29 6 -0.000000797 -0.000001098 -0.000000052 30 6 -0.000000573 -0.000000783 0.000000050 31 6 -0.000000914 -0.000001483 0.000000492 32 1 0.000001041 0.000001446 -0.000000110 33 1 -0.000000750 0.000002414 0.000000032 34 1 0.000000590 -0.000000556 -0.000000007 35 1 -0.000001654 -0.000001320 0.000000037 36 1 -0.000000412 0.000000928 0.000000043 37 1 0.000001619 -0.000001057 -0.000000127 38 1 0.000001211 -0.000001286 -0.000000131 39 1 0.000000645 -0.000001774 -0.000000008 40 1 -0.000001454 -0.000000992 0.000000195 41 1 -0.000000901 -0.000000548 0.000000097 42 1 -0.000000307 0.000001917 0.000000015 43 1 0.000000689 0.000001989 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 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 0.000000310 RMS 0.000000081 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 25 81 DE= -1.27D-11 DEPred=-5.86D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00044 0.00187 0.00418 0.00936 0.01097 Eigenvalues --- 0.01198 0.01491 0.01550 0.01641 0.01807 Eigenvalues --- 0.01862 0.01929 0.01988 0.02044 0.02101 Eigenvalues --- 0.02120 0.02152 0.02165 0.02190 0.02200 Eigenvalues --- 0.02209 0.02214 0.02231 0.02267 0.02407 Eigenvalues --- 0.02476 0.02515 0.02584 0.02613 0.02845 Eigenvalues --- 0.02916 0.03543 0.04968 0.05361 0.05619 Eigenvalues --- 0.05850 0.06081 0.06672 0.07278 0.07572 Eigenvalues --- 0.08164 0.08283 0.09277 0.10112 0.12504 Eigenvalues --- 0.13094 0.14208 0.15696 0.15877 0.15965 Eigenvalues --- 0.16000 0.16008 0.16015 0.16057 0.16169 Eigenvalues --- 0.16612 0.17652 0.18063 0.20110 0.21057 Eigenvalues --- 0.21968 0.22271 0.22702 0.22972 0.23861 Eigenvalues --- 0.24105 0.24384 0.24640 0.24856 0.24959 Eigenvalues --- 0.25004 0.25315 0.25993 0.26662 0.28255 Eigenvalues --- 0.28552 0.29735 0.30659 0.31217 0.32246 Eigenvalues --- 0.32404 0.33267 0.34396 0.34775 0.34975 Eigenvalues --- 0.35059 0.35183 0.35263 0.35339 0.35419 Eigenvalues --- 0.35429 0.35500 0.35573 0.35745 0.35833 Eigenvalues --- 0.35982 0.36182 0.36645 0.40360 0.40540 Eigenvalues --- 0.42163 0.42548 0.43735 0.45854 0.46382 Eigenvalues --- 0.46623 0.47718 0.47952 0.48801 0.49080 Eigenvalues --- 0.50531 0.51230 0.51691 0.52745 0.53564 Eigenvalues --- 0.54512 0.56756 0.57293 0.58242 0.60559 Eigenvalues --- 0.64901 0.67921 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.45705781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18164 0.81836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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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 -3.13890 -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 0.000087 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.064841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726924 5.241229 7.313455 2 9 0 -1.081503 8.017177 3.886881 3 9 0 3.942225 9.708332 4.065607 4 8 0 3.113875 5.632786 4.849598 5 1 0 3.282228 5.418405 3.910336 6 7 0 5.206598 7.486690 0.927448 7 7 0 4.349699 6.049025 2.434259 8 7 0 4.957413 7.084179 3.062056 9 7 0 2.067094 7.504720 8.473854 10 7 0 -0.540263 9.410979 15.373986 11 6 0 4.523240 6.339407 1.157384 12 6 0 5.457252 7.928546 2.149206 13 6 0 4.960819 7.154163 4.513306 14 6 0 3.562568 6.916587 5.053942 15 6 0 2.450200 8.030542 4.955521 16 6 0 1.092330 7.559626 4.617161 17 6 0 0.152965 8.435576 4.211287 18 6 0 0.395510 9.854166 4.353780 19 6 0 1.685212 10.264598 4.333226 20 6 0 2.693359 9.394641 4.472598 21 6 0 3.119371 7.537985 6.306972 22 6 0 2.338089 6.871795 7.369180 23 6 0 1.066692 5.465532 8.879426 24 6 0 1.345885 6.720254 9.346062 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409276 6.470506 11.659541 27 6 0 0.024197 7.012948 12.874882 28 6 0 0.174675 8.386434 13.099326 29 6 0 0.712851 9.206869 12.101863 30 6 0 1.092321 8.653141 10.889241 31 6 0 -0.220624 8.953024 14.357324 32 1 0 4.143908 5.700319 0.373423 33 1 0 5.982946 8.833410 2.414341 34 1 0 0.856071 6.508056 4.713149 35 1 0 -0.443283 10.491848 4.628079 36 1 0 3.765220 8.310268 6.711900 37 1 0 0.508582 4.673560 9.356817 38 1 0 0.301078 5.402515 11.506874 39 1 0 -0.386314 6.377531 13.651162 40 1 0 0.830049 10.270088 12.277890 41 1 0 1.509460 9.282300 10.112253 42 1 0 5.360587 8.120258 4.807248 43 1 0 5.603781 6.364139 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950722 5.303753 0.000000 4 O 2.854390 4.920705 4.232125 0.000000 5 H 3.745875 5.079007 4.343176 0.978015 0.000000 6 N 7.611263 6.969926 4.047514 4.816608 4.108361 7 N 5.598039 5.956651 4.027141 2.744882 1.927688 8 N 5.648620 6.165981 2.987290 2.949657 2.510104 9 N 2.566249 5.587181 5.273013 4.211308 5.162843 10 N 9.354096 11.584006 12.168014 11.763937 12.726639 11 C 6.850007 6.455866 4.488317 4.014731 3.157072 12 C 6.914223 6.766290 3.022505 4.249005 3.759403 13 C 4.685961 6.135703 2.785991 2.416379 2.488794 14 C 3.358841 4.913321 2.985764 1.375219 1.905511 15 C 3.723338 3.689863 2.415175 2.490164 2.933929 16 C 3.612157 2.338420 3.611517 2.802389 3.143260 17 C 4.722780 1.343208 3.999953 4.126749 4.357313 18 C 5.640171 2.402933 3.561391 5.045333 5.310909 19 C 5.841039 3.592330 2.339906 4.874566 5.120046 20 C 5.123992 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871735 3.226641 2.398698 3.203592 22 C 1.742231 5.013174 4.640344 2.912950 3.868764 23 C 1.714200 6.004260 7.031564 4.523101 5.440833 24 C 2.542478 6.113664 6.599455 4.952430 5.915348 25 C 3.988982 7.097653 7.631559 6.409296 7.373598 26 C 4.704868 8.064047 8.979593 7.375090 8.331323 27 C 6.080110 9.111269 10.010963 8.709543 9.670595 28 C 6.765951 9.305024 9.876737 9.180386 10.144142 29 C 6.299484 8.492409 8.675353 8.434117 9.383777 30 C 4.982982 7.359552 7.469764 7.048866 7.997769 31 C 8.196734 10.547374 11.127410 10.608474 11.571648 32 H 7.363194 6.709481 5.453170 4.593656 3.651264 33 H 7.417466 7.262303 2.767076 4.940247 4.603709 34 H 3.020733 2.591208 4.492819 2.425364 2.778144 35 H 6.284110 2.660957 4.490318 6.026020 6.335172 36 H 3.733030 5.617593 2.998130 3.325857 4.055232 37 H 2.445800 6.605176 8.070672 5.293646 6.157277 38 H 4.432134 8.173878 9.336513 7.230780 8.160569 39 H 6.776687 9.925367 11.032378 9.501236 10.452837 40 H 7.123161 8.895992 8.800160 9.049859 9.978375 41 H 4.920448 6.860676 6.531599 6.602169 7.519053 42 H 5.270045 6.508319 2.254720 3.352167 3.524774 43 H 4.698036 6.962084 3.828314 2.595777 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618613 6.149663 0.000000 10 N 15.666262 14.235554 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400824 12 C 1.323162 2.200120 1.340183 7.188461 14.596664 13 C 3.609621 2.432537 1.452941 4.917568 12.381821 14 C 4.478371 2.869664 2.437475 3.778643 11.382378 15 C 4.911098 3.727099 3.281300 3.577978 10.926705 16 C 5.526890 4.202075 4.193241 3.978348 11.036400 17 C 6.101081 5.144515 5.121496 4.764437 11.226657 18 C 6.363275 5.813714 5.491114 5.028827 11.068741 19 C 5.631719 5.336349 4.736901 4.990747 11.295122 20 C 4.746024 4.253403 3.528995 4.469234 11.370876 21 C 5.770479 4.327657 3.756836 2.409101 9.955489 22 C 7.078302 5.392306 5.045521 1.301668 8.877460 23 C 9.190095 7.256636 7.183280 2.307288 7.767121 24 C 9.293309 7.566139 7.257018 1.377054 6.865379 25 C 10.618515 8.979282 8.586958 2.459695 5.389598 26 C 11.799354 10.040438 9.745711 3.737186 4.831677 27 C 13.031612 11.342210 10.983317 4.876917 3.509229 28 C 13.201682 11.689224 11.194518 5.074807 2.595170 29 C 12.166361 10.800982 10.209811 4.230099 3.509806 30 C 10.840905 9.427548 8.869352 2.846603 4.832451 31 C 14.559068 13.095058 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147054 33 H 2.151098 3.228110 2.128630 7.336008 14.520270 34 H 5.849474 4.196365 4.458590 4.074655 11.136883 35 H 7.392347 6.893780 6.575116 5.478586 10.800565 36 H 6.017952 4.873710 4.030630 2.576241 9.735526 37 H 10.051832 8.035415 8.076336 3.350232 7.729782 38 H 11.846188 9.955985 9.788994 4.091124 5.632956 39 H 13.942877 12.180174 11.882084 5.839031 3.491938 40 H 12.479344 11.273969 10.588520 4.862945 3.493083 41 H 10.062489 8.801853 8.150177 2.480946 5.648341 42 H 3.934206 3.308017 2.069228 4.966888 12.171357 43 H 4.155956 2.792345 2.085203 5.149375 12.511792 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645781 4.114386 2.695701 1.577323 0.000000 16 C 5.022961 5.027868 3.891066 2.589663 1.476502 17 C 5.728835 5.713555 4.984846 3.826590 2.448514 18 C 6.293539 5.847170 5.306365 4.376055 2.812374 19 C 5.792020 4.945237 4.520712 3.905519 2.442020 20 C 4.865549 3.897011 3.187911 2.689655 1.467348 21 C 5.470438 4.785942 2.599132 1.467190 1.586450 22 C 6.606416 6.172036 3.887732 2.619482 2.679741 23 C 8.505369 8.404719 6.089228 4.792628 4.887780 24 C 8.791762 8.376040 6.050748 4.834721 4.713090 25 C 10.189205 9.647026 7.336388 6.189851 5.938087 26 C 11.279946 10.865285 8.500153 7.333225 7.179343 27 C 12.569599 12.058049 9.711135 8.584665 8.344895 28 C 12.872852 12.166364 9.906836 8.852485 8.463228 29 C 11.938301 11.099497 8.935605 7.939741 7.447975 30 C 10.575141 9.796217 7.606889 6.570271 6.118864 31 C 14.267924 13.502814 11.268893 10.247563 9.817238 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875808 4.062011 4.425211 34 H 5.110776 5.455498 4.160090 2.758290 2.217645 35 H 7.345396 6.894320 6.352766 5.386158 3.812806 36 H 5.942351 4.881277 2.756783 2.175371 2.211875 37 H 9.280261 9.329198 7.031032 5.733476 5.866056 38 H 11.216789 10.978748 8.584373 7.387156 7.378718 39 H 13.423847 12.994149 10.615809 9.476099 9.294753 40 H 12.359433 11.379107 9.330649 8.420099 7.826720 41 H 9.896118 8.990430 6.912962 5.949652 5.389227 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639096 3.741274 4.074196 3.658811 2.644539 22 C 3.098166 4.146380 4.664846 4.599388 3.857610 23 C 4.748977 5.607814 6.339721 6.639392 6.124057 24 C 4.809505 5.543583 5.970553 6.148662 5.720025 25 C 6.041080 6.588722 6.823360 7.024959 6.759424 26 C 7.158761 7.707379 8.051304 8.348535 8.088248 27 C 8.344443 8.780566 8.989972 9.289354 9.132101 28 C 8.571629 8.888201 8.870602 9.091409 9.043267 29 C 7.673211 7.947928 7.781549 7.900379 7.884374 30 C 6.366691 6.747207 6.681337 6.777141 6.654807 31 C 9.926538 10.166090 10.062931 10.287612 10.314753 32 H 5.547835 6.175634 6.866453 6.523639 5.705729 33 H 5.512992 6.113589 6.001901 4.919445 3.920815 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477892 4.395128 4.393097 3.715363 2.709101 37 H 5.579828 6.384020 7.202906 7.607932 7.135647 38 H 7.262737 7.902341 8.425727 8.775927 8.434520 39 H 9.230217 9.676653 9.956885 10.306524 10.140679 40 H 8.130324 8.300239 7.946908 7.990558 8.072231 41 H 5.773875 6.113789 5.893040 5.864550 5.763674 42 H 4.309113 5.251087 5.278642 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492864 5.521980 4.950445 3.765425 2.422061 30 C 5.133195 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295530 7.319423 9.048561 9.453965 10.879267 33 H 5.003076 6.456264 8.792581 8.603286 9.779572 34 H 2.953566 3.063198 4.299893 4.663564 5.987677 35 H 4.923057 5.324890 6.754097 6.299636 6.963316 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679158 2.147676 42 H 2.758851 4.154232 6.485963 6.219218 7.372966 43 H 3.082866 4.119966 6.095540 6.159750 7.451668 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228057 13.598479 12.713157 11.340801 33 H 11.050920 12.175537 12.169828 11.034558 9.786452 34 H 6.960848 8.219539 8.620938 7.867478 6.542272 35 H 8.144907 8.962759 8.750810 7.671067 6.703811 36 H 6.255096 7.325343 7.327825 6.258798 4.971129 37 H 2.922570 4.252546 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736011 9.783817 8.717430 7.449342 43 H 8.518318 9.747067 10.032127 9.150802 7.832884 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007360 5.504138 6.080842 0.000000 35 H 9.852703 7.880556 6.996247 4.191200 0.000000 36 H 8.645958 6.865241 4.864258 3.963094 5.178137 37 H 6.621980 9.745317 9.770926 5.004976 7.557744 38 H 4.582941 11.781756 11.257390 6.905428 8.589133 39 H 2.675683 14.045636 13.147812 9.024890 9.917000 40 H 2.676306 13.175006 11.220784 8.448602 7.758233 41 H 4.595894 10.705872 8.914675 6.105216 5.945786 42 H 11.092671 5.195692 2.573310 4.785259 6.272276 43 H 11.397091 4.810911 3.530613 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279732 0.000000 39 H 8.314088 4.705927 2.453800 0.000000 40 H 6.590627 6.321165 4.956566 4.303187 0.000000 41 H 4.194722 4.776287 4.296264 4.955353 2.475341 42 H 2.491786 7.491345 8.824383 10.690125 8.997668 43 H 3.227626 6.971420 8.518985 10.597352 9.609528 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235414 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8717816006 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 = 2863.8376336379 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2143 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000258 -0.000000124 2 9 -0.000000263 -0.000001673 0.000000020 3 9 -0.000001177 0.000001122 0.000000096 4 8 0.000001112 0.000000668 -0.000000094 5 1 0.000001211 0.000000770 -0.000000130 6 7 0.000000083 0.000001994 -0.000000034 7 7 0.000000811 0.000001468 -0.000000090 8 7 0.000000223 0.000001795 -0.000000081 9 7 0.000000036 -0.000000113 0.000000035 10 7 -0.000000988 -0.000001963 0.000000080 11 6 0.000000658 0.000001602 -0.000000062 12 6 -0.000000172 0.000002099 0.000000069 13 6 0.000000187 0.000001689 0.000000059 14 6 0.000000343 0.000000881 -0.000000097 15 6 -0.000000122 0.000000260 0.000000093 16 6 -0.000000013 -0.000000517 0.000000012 17 6 -0.000000505 -0.000000938 0.000000037 18 6 -0.000001211 -0.000000776 0.000000142 19 6 -0.000001629 -0.000000295 0.000000169 20 6 -0.000001039 0.000000527 0.000000024 21 6 0.000000045 0.000000520 -0.000000019 22 6 0.000000422 0.000000076 -0.000000086 23 6 0.000001203 -0.000000707 -0.000000086 24 6 0.000000481 -0.000000614 -0.000000039 25 6 0.000000187 -0.000000880 -0.000000012 26 6 0.000000653 -0.000001231 -0.000000053 27 6 0.000000349 -0.000001522 -0.000000036 28 6 -0.000000421 -0.000001446 0.000000026 29 6 -0.000000887 -0.000001074 0.000000082 30 6 -0.000000594 -0.000000811 0.000000048 31 6 -0.000000753 -0.000001694 0.000000131 32 1 0.000001045 0.000001455 -0.000000111 33 1 -0.000000721 0.000002375 0.000000036 34 1 0.000000594 -0.000000634 -0.000000058 35 1 -0.000001619 -0.000001357 0.000000178 36 1 -0.000000398 0.000000918 0.000000018 37 1 0.000001646 -0.000001052 -0.000000147 38 1 0.000001241 -0.000001283 -0.000000108 39 1 0.000000695 -0.000001784 -0.000000051 40 1 -0.000001480 -0.000001019 0.000000145 41 1 -0.000000936 -0.000000527 0.000000094 42 1 -0.000000305 0.000001912 0.000000004 43 1 0.000000707 0.000002040 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000113 RMS 0.000000021 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 25 82 DE= -1.41D-11 DEPred=-3.06D-11 R= 4.60D-01 Trust test= 4.60D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00130 0.00197 0.00278 0.00874 0.01091 Eigenvalues --- 0.01224 0.01461 0.01519 0.01600 0.01808 Eigenvalues --- 0.01870 0.01926 0.01984 0.02036 0.02100 Eigenvalues --- 0.02121 0.02143 0.02152 0.02165 0.02199 Eigenvalues --- 0.02209 0.02217 0.02239 0.02264 0.02417 Eigenvalues --- 0.02479 0.02514 0.02567 0.02614 0.02792 Eigenvalues --- 0.02919 0.03550 0.04960 0.05361 0.05468 Eigenvalues --- 0.05778 0.05946 0.06558 0.07115 0.07505 Eigenvalues --- 0.07910 0.08279 0.09320 0.10647 0.12451 Eigenvalues --- 0.13203 0.14714 0.15462 0.15868 0.15966 Eigenvalues --- 0.16000 0.16007 0.16014 0.16048 0.16163 Eigenvalues --- 0.16635 0.17601 0.18232 0.20136 0.21062 Eigenvalues --- 0.21888 0.22145 0.22851 0.22935 0.23831 Eigenvalues --- 0.24090 0.24357 0.24638 0.24844 0.24985 Eigenvalues --- 0.25006 0.25258 0.25994 0.26789 0.28147 Eigenvalues --- 0.28390 0.29743 0.30582 0.31192 0.32078 Eigenvalues --- 0.32341 0.33230 0.34392 0.34722 0.34972 Eigenvalues --- 0.35023 0.35192 0.35266 0.35359 0.35418 Eigenvalues --- 0.35432 0.35498 0.35579 0.35749 0.35839 Eigenvalues --- 0.35985 0.36176 0.36715 0.40256 0.40518 Eigenvalues --- 0.42123 0.42542 0.43410 0.45860 0.46439 Eigenvalues --- 0.46654 0.47803 0.48436 0.48739 0.49092 Eigenvalues --- 0.50429 0.51330 0.51590 0.52844 0.53401 Eigenvalues --- 0.54509 0.56767 0.57124 0.58373 0.60542 Eigenvalues --- 0.64855 0.67988 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.92077173D-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: 0.91245 0.08755 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 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -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 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.610350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726919 5.241232 7.313452 2 9 0 -1.081509 8.017169 3.886884 3 9 0 3.942214 9.708332 4.065590 4 8 0 3.113877 5.632787 4.849599 5 1 0 3.282230 5.418406 3.910337 6 7 0 5.206615 7.486686 0.927449 7 7 0 4.349700 6.049029 2.434261 8 7 0 4.957416 7.084181 3.062058 9 7 0 2.067092 7.504722 8.473853 10 7 0 -0.540253 9.410979 15.373989 11 6 0 4.523249 6.339407 1.157385 12 6 0 5.457265 7.928543 2.149208 13 6 0 4.960818 7.154169 4.513308 14 6 0 3.562567 6.916589 5.053940 15 6 0 2.450196 8.030540 4.955516 16 6 0 1.092326 7.559622 4.617158 17 6 0 0.152958 8.435570 4.211288 18 6 0 0.395500 9.854161 4.353785 19 6 0 1.685201 10.264593 4.333227 20 6 0 2.693351 9.394640 4.472592 21 6 0 3.119366 7.537989 6.306970 22 6 0 2.338085 6.871797 7.369177 23 6 0 1.066688 5.465535 8.879423 24 6 0 1.345883 6.720255 9.346061 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409266 6.470509 11.659537 27 6 0 0.024189 7.012950 12.874879 28 6 0 0.174680 8.386434 13.099328 29 6 0 0.712866 9.206867 12.101869 30 6 0 1.092333 8.653140 10.889246 31 6 0 -0.220617 8.953023 14.357327 32 1 0 4.143918 5.700319 0.373424 33 1 0 5.982963 8.833405 2.414343 34 1 0 0.856071 6.508050 4.713142 35 1 0 -0.443293 10.491840 4.628091 36 1 0 3.765212 8.310273 6.711898 37 1 0 0.508578 4.673562 9.356815 38 1 0 0.301057 5.402519 11.506866 39 1 0 -0.386330 6.377534 13.651156 40 1 0 0.830074 10.270084 12.277900 41 1 0 1.509479 9.282297 10.112260 42 1 0 5.360581 8.120266 4.807249 43 1 0 5.603781 6.364148 4.909173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228237 0.000000 3 F 5.950724 5.303750 0.000000 4 O 2.854390 4.920708 4.232125 0.000000 5 H 3.745875 5.079010 4.343172 0.978015 0.000000 6 N 7.611266 6.969948 4.047511 4.816611 4.108364 7 N 5.598038 5.956654 4.027130 2.744881 1.927687 8 N 5.648622 6.165989 2.987286 2.949658 2.510106 9 N 2.566249 5.587180 5.273022 4.211308 5.162843 10 N 9.354096 11.584009 12.168025 11.763937 12.726639 11 C 6.850008 6.455879 4.488308 4.014733 3.157073 12 C 6.914227 6.766309 3.022507 4.249008 3.759407 13 C 4.685962 6.135707 2.785992 2.416379 2.488796 14 C 3.358842 4.913323 2.985765 1.375219 1.905510 15 C 3.723335 3.689864 2.415176 2.490163 2.933926 16 C 3.612152 2.338420 3.611516 2.802390 3.143259 17 C 4.722771 1.343208 3.999951 4.126752 4.357315 18 C 5.640161 2.402934 3.561390 5.045335 5.310911 19 C 5.841031 3.592329 2.339906 4.874565 5.120045 20 C 5.123990 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871733 3.226647 2.398699 3.203592 22 C 1.742231 5.013170 4.640350 2.912950 3.868764 23 C 1.714200 6.004252 7.031569 4.523101 5.440833 24 C 2.542478 6.113660 6.599463 4.952430 5.915348 25 C 3.988983 7.097651 7.631568 6.409296 7.373598 26 C 4.704868 8.064038 8.979602 7.375091 8.331323 27 C 6.080110 9.111262 10.010973 8.709544 9.670596 28 C 6.765951 9.305025 9.876748 9.180386 10.144142 29 C 6.299484 8.492417 8.675364 8.434117 9.383777 30 C 4.982982 7.359560 7.469774 7.048866 7.997769 31 C 8.196734 10.547375 11.127421 10.608474 11.571648 32 H 7.363195 6.709492 5.453159 4.593657 3.651265 33 H 7.417472 7.262327 2.767087 4.940251 4.603713 34 H 3.020731 2.591208 4.492817 2.425365 2.778141 35 H 6.284096 2.660959 4.490318 6.026020 6.335173 36 H 3.733031 5.617590 2.998140 3.325858 4.055232 37 H 2.445799 6.605167 8.070677 5.293647 6.157277 38 H 4.432134 8.173862 9.336522 7.230781 8.160570 39 H 6.776687 9.925355 11.032387 9.501237 10.452837 40 H 7.123161 8.896006 8.800171 9.049859 9.978375 41 H 4.920448 6.860691 6.531610 6.602169 7.519053 42 H 5.270047 6.508320 2.254723 3.352167 3.524775 43 H 4.698038 6.962088 3.828316 2.595777 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618611 6.149663 0.000000 10 N 15.666267 14.235552 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188465 14.596667 13 C 3.609621 2.432537 1.452941 4.917566 12.381817 14 C 4.478374 2.869662 2.437476 3.778643 11.382378 15 C 4.911105 3.727095 3.281301 3.577980 10.926709 16 C 5.526902 4.202073 4.193245 3.978351 11.036406 17 C 6.101101 5.144517 5.121503 4.764435 11.226658 18 C 6.363297 5.813717 5.491122 5.028821 11.068737 19 C 5.631736 5.336348 4.736906 4.990743 11.295120 20 C 4.746032 4.253399 3.528997 4.469237 11.370881 21 C 5.770483 4.327655 3.756837 2.409101 9.955489 22 C 7.078306 5.392304 5.045521 1.301668 8.877460 23 C 9.190100 7.256635 7.183281 2.307288 7.767122 24 C 9.293314 7.566138 7.257018 1.377054 6.865379 25 C 10.618520 8.979280 8.586958 2.459695 5.389598 26 C 11.799359 10.040438 9.745713 3.737187 4.831678 27 C 13.031617 11.342209 10.983318 4.876918 3.509229 28 C 13.201687 11.689222 11.194518 5.074807 2.595170 29 C 12.166366 10.800980 10.209809 4.230098 3.509806 30 C 10.840909 9.427545 8.869350 2.846602 4.832451 31 C 14.559072 13.095056 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336014 14.520275 34 H 5.849481 4.196361 4.458591 4.074662 11.136893 35 H 7.392372 6.893783 6.575124 5.478575 10.800555 36 H 6.017955 4.873708 4.030631 2.576239 9.735523 37 H 10.051836 8.035415 8.076337 3.350232 7.729783 38 H 11.846193 9.955986 9.788997 4.091125 5.632956 39 H 13.942881 12.180174 11.882086 5.839032 3.491938 40 H 12.479349 11.273966 10.588517 4.862944 3.493083 41 H 10.062494 8.801850 8.150174 2.480945 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171351 43 H 4.155954 2.792349 2.085203 5.149371 12.511783 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612672 1.517839 0.000000 15 C 4.645781 4.114394 2.695700 1.577321 0.000000 16 C 5.022966 5.027880 3.891068 2.589664 1.476503 17 C 5.728845 5.713574 4.984849 3.826591 2.448515 18 C 6.293551 5.847190 5.306367 4.376055 2.812374 19 C 5.792027 4.945254 4.520711 3.905517 2.442019 20 C 4.865549 3.897021 3.187911 2.689654 1.467348 21 C 5.470439 4.785947 2.599132 1.467190 1.586449 22 C 6.606417 6.172040 3.887731 2.619482 2.679741 23 C 8.505371 8.404723 6.089228 4.792629 4.887779 24 C 8.791764 8.376044 6.050747 4.834722 4.713092 25 C 10.189207 9.647030 7.336386 6.189852 5.938089 26 C 11.279948 10.865289 8.500153 7.333226 7.179344 27 C 12.569601 12.058053 9.711134 8.584666 8.344897 28 C 12.872854 12.166367 9.906833 8.852485 8.463232 29 C 11.938303 11.099500 8.935599 7.939740 7.447981 30 C 10.575143 9.796220 7.606883 6.570270 6.118870 31 C 14.267926 13.502817 11.268889 10.247563 9.817242 32 H 1.080241 3.137399 4.463143 4.870782 5.412411 33 H 3.151307 1.079551 2.875807 4.062016 4.425223 34 H 5.110777 5.455506 4.160091 2.758291 2.217646 35 H 7.345409 6.894341 6.352766 5.386156 3.812805 36 H 5.942351 4.881280 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031032 5.733476 5.866055 38 H 11.216792 10.978754 8.584376 7.387158 7.378717 39 H 13.423849 12.994153 10.615810 9.476100 9.294753 40 H 12.359434 11.379109 9.330641 8.420097 7.826727 41 H 9.896120 8.990432 6.912954 5.949651 5.389235 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904366 3.175879 1.092815 2.119600 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389134 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074191 3.658806 2.644539 22 C 3.098166 4.146375 4.664839 4.599383 3.857611 23 C 4.748975 5.607807 6.339711 6.639384 6.124056 24 C 4.809507 5.543579 5.970545 6.148656 5.720027 25 C 6.041083 6.588720 6.823353 7.024955 6.759427 26 C 7.158760 7.707371 8.051292 8.348527 8.088249 27 C 8.344443 8.780560 8.989961 9.289347 9.132103 28 C 8.571634 8.888202 8.870597 9.091407 9.043271 29 C 7.673220 7.947934 7.781549 7.900381 7.884380 30 C 6.366700 6.747212 6.681338 6.777142 6.654813 31 C 9.926544 10.166091 10.062927 10.287611 10.314757 32 H 5.547837 6.175643 6.866463 6.523644 5.705728 33 H 5.513007 6.113611 6.001926 4.919469 3.920832 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395124 4.393090 3.715358 2.709101 37 H 5.579825 6.384012 7.202895 7.607924 7.135646 38 H 7.262732 7.902328 8.425711 8.775917 8.434519 39 H 9.230215 9.676644 9.956871 10.306516 10.140680 40 H 8.130336 8.300250 7.946914 7.990563 8.072239 41 H 5.773888 6.113801 5.893048 5.864555 5.763682 42 H 4.309114 5.251088 5.278641 4.281501 2.974919 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295530 7.319423 9.048563 9.453966 10.879269 33 H 5.003082 6.456270 8.792586 8.603292 9.779577 34 H 2.953568 3.063201 4.299895 4.663570 5.987685 35 H 4.923048 5.324878 6.754081 6.299622 6.963302 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219216 7.372963 43 H 3.082865 4.119964 6.095540 6.159747 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228059 13.598481 12.713159 11.340803 33 H 11.050927 12.175544 12.169833 11.034562 9.786457 34 H 6.960851 8.219544 8.620947 7.867491 6.542285 35 H 8.144887 8.962741 8.750798 7.671063 6.703806 36 H 6.255097 7.325342 7.327823 6.258793 4.971124 37 H 2.922569 4.252546 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783813 8.717422 7.449334 43 H 8.518317 9.747065 10.032120 9.150792 7.832874 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458587 4.166973 0.000000 34 H 10.007370 5.504136 6.080853 0.000000 35 H 9.852693 7.880569 6.996274 4.191200 0.000000 36 H 8.645955 6.865240 4.864264 3.963096 5.178126 37 H 6.621981 9.745319 9.770931 5.004977 7.557727 38 H 4.582941 11.781757 11.257398 6.905427 8.589108 39 H 2.675683 14.045637 13.147819 9.024892 9.916977 40 H 2.676306 13.175009 11.220787 8.448618 7.758235 41 H 4.595894 10.705875 8.914678 6.105233 5.945790 42 H 11.092666 5.195692 2.573310 4.785260 6.272273 43 H 11.397083 4.810913 3.530607 4.753934 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591443 2.279729 0.000000 39 H 8.314089 4.705926 2.453800 0.000000 40 H 6.590620 6.321168 4.956566 4.303187 0.000000 41 H 4.194714 4.776290 4.296265 4.955353 2.475340 42 H 2.491785 7.491345 8.824387 10.690126 8.997658 43 H 3.227624 6.971420 8.518989 10.597352 9.609514 41 42 43 41 H 0.000000 42 H 6.657661 0.000000 43 H 7.235401 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716104597 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 = 2863.8374625031 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2143 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001351 -0.000000227 -0.000000141 2 9 -0.000000300 -0.000001680 0.000000020 3 9 -0.000001236 0.000001163 0.000000150 4 8 0.000001071 0.000000634 -0.000000095 5 1 0.000001221 0.000000758 -0.000000132 6 7 -0.000000013 0.000002023 -0.000000030 7 7 0.000000972 0.000001457 -0.000000060 8 7 0.000000205 0.000001788 -0.000000034 9 7 0.000000040 -0.000000174 -0.000000123 10 7 -0.000001000 -0.000001956 0.000000108 11 6 0.000000647 0.000001620 -0.000000084 12 6 -0.000000222 0.000002062 0.000000097 13 6 0.000000334 0.000001678 -0.000000084 14 6 0.000000336 0.000000816 -0.000000079 15 6 -0.000000411 0.000000396 -0.000000048 16 6 0.000000071 -0.000000503 0.000000049 17 6 -0.000000395 -0.000000983 0.000000093 18 6 -0.000001408 -0.000001046 0.000000117 19 6 -0.000001357 0.000000026 0.000000098 20 6 -0.000000993 0.000000332 0.000000100 21 6 0.000000052 0.000000498 0.000000117 22 6 0.000000389 0.000000137 0.000000013 23 6 0.000001171 -0.000000756 -0.000000102 24 6 0.000000540 -0.000000541 -0.000000071 25 6 0.000000172 -0.000000888 0.000000020 26 6 0.000000656 -0.000001238 -0.000000010 27 6 0.000000369 -0.000001427 -0.000000017 28 6 -0.000000435 -0.000001433 0.000000082 29 6 -0.000000942 -0.000001132 0.000000135 30 6 -0.000000614 -0.000000762 0.000000057 31 6 -0.000000709 -0.000001752 -0.000000022 32 1 0.000001039 0.000001449 -0.000000124 33 1 -0.000000732 0.000002417 0.000000032 34 1 0.000000599 -0.000000568 -0.000000035 35 1 -0.000001649 -0.000001299 0.000000131 36 1 -0.000000375 0.000000904 -0.000000001 37 1 0.000001632 -0.000001073 -0.000000123 38 1 0.000001274 -0.000001306 -0.000000110 39 1 0.000000721 -0.000001787 -0.000000054 40 1 -0.000001501 -0.000001026 0.000000127 41 1 -0.000000945 -0.000000531 0.000000074 42 1 -0.000000315 0.000001901 0.000000012 43 1 0.000000690 0.000002030 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 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 0.000000194 RMS 0.000000042 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 25 83 DE= 3.59D-11 DEPred=-2.61D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00167 0.00189 0.00297 0.00921 0.01094 Eigenvalues --- 0.01226 0.01485 0.01531 0.01603 0.01808 Eigenvalues --- 0.01871 0.01925 0.01983 0.02032 0.02100 Eigenvalues --- 0.02122 0.02152 0.02165 0.02178 0.02199 Eigenvalues --- 0.02210 0.02216 0.02234 0.02263 0.02414 Eigenvalues --- 0.02479 0.02509 0.02574 0.02598 0.02760 Eigenvalues --- 0.02921 0.03532 0.04825 0.05269 0.05559 Eigenvalues --- 0.05809 0.05963 0.06606 0.07080 0.07484 Eigenvalues --- 0.07945 0.08275 0.09280 0.10072 0.12416 Eigenvalues --- 0.13017 0.14540 0.15649 0.15869 0.15966 Eigenvalues --- 0.16000 0.16007 0.16013 0.16046 0.16172 Eigenvalues --- 0.16617 0.17618 0.18115 0.20111 0.21071 Eigenvalues --- 0.21979 0.22200 0.22853 0.22971 0.23885 Eigenvalues --- 0.24067 0.24365 0.24649 0.24862 0.25001 Eigenvalues --- 0.25033 0.25267 0.25985 0.26673 0.28321 Eigenvalues --- 0.28429 0.29734 0.30495 0.31396 0.32107 Eigenvalues --- 0.32364 0.33262 0.34386 0.34723 0.34976 Eigenvalues --- 0.35043 0.35184 0.35272 0.35360 0.35419 Eigenvalues --- 0.35432 0.35500 0.35569 0.35746 0.35830 Eigenvalues --- 0.35984 0.36188 0.36744 0.40412 0.40484 Eigenvalues --- 0.42126 0.42548 0.43716 0.45859 0.46423 Eigenvalues --- 0.46634 0.47788 0.48077 0.48753 0.49105 Eigenvalues --- 0.50361 0.51299 0.51601 0.52820 0.53519 Eigenvalues --- 0.54439 0.56757 0.57283 0.58311 0.60699 Eigenvalues --- 0.64912 0.67962 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.62125698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67195809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00001 0.00001 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16550 A40 2.11629 -0.00000 0.00000 -0.00001 -0.00001 2.11628 A41 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A43 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A44 2.19299 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0.00000 -0.00001 -0.00001 -0.23612 D60 -2.57334 0.00000 0.00000 -0.00000 -0.00000 -2.57335 D61 2.28090 0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05632 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 -0.00001 -0.00001 -2.84926 D68 0.46074 -0.00000 0.00000 -0.00001 -0.00001 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00001 -0.00001 -2.49001 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 0.00000 0.00000 0.00001 0.00001 2.71190 D73 2.79403 0.00000 0.00000 0.00001 0.00001 2.79404 D74 -0.24744 0.00000 0.00000 0.00001 0.00001 -0.24743 D75 -0.05161 0.00000 0.00000 0.00004 0.00004 -0.05157 D76 3.07313 0.00000 0.00000 0.00003 0.00003 3.07316 D77 1.28488 0.00000 0.00000 0.00004 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000279 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.562615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726958 5.241212 7.313468 2 9 0 -1.081493 8.017222 3.886922 3 9 0 3.942258 9.708325 4.065632 4 8 0 3.113864 5.632782 4.849589 5 1 0 3.282211 5.418405 3.910326 6 7 0 5.206564 7.486692 0.927434 7 7 0 4.349677 6.049019 2.434245 8 7 0 4.957400 7.084167 3.062042 9 7 0 2.067106 7.504713 8.473854 10 7 0 -0.540323 9.410992 15.373954 11 6 0 4.523205 6.339410 1.157370 12 6 0 5.457233 7.928539 2.149193 13 6 0 4.960822 7.154141 4.513292 14 6 0 3.562574 6.916575 5.053940 15 6 0 2.450216 8.030546 4.955537 16 6 0 1.092339 7.559646 4.617189 17 6 0 0.152982 8.435608 4.211319 18 6 0 0.395544 9.854194 4.353810 19 6 0 1.685251 10.264614 4.333252 20 6 0 2.693387 9.394645 4.472620 21 6 0 3.119395 7.537970 6.306978 22 6 0 2.338111 6.871782 7.369186 23 6 0 1.066720 5.465519 8.879435 24 6 0 1.345900 6.720246 9.346064 25 6 0 0.942437 7.281838 10.649985 26 6 0 0.409324 6.470496 11.659556 27 6 0 0.024229 7.012941 12.874891 28 6 0 0.174645 8.386439 13.099308 29 6 0 0.712776 9.206881 12.101826 30 6 0 1.092262 8.653149 10.889211 31 6 0 -0.220670 8.953033 14.357299 32 1 0 4.143863 5.700329 0.373408 33 1 0 5.982932 8.833400 2.414328 34 1 0 0.856068 6.508079 4.713179 35 1 0 -0.443242 10.491885 4.628108 36 1 0 3.765257 8.310242 6.711905 37 1 0 0.508611 4.673546 9.356829 38 1 0 0.301178 5.402496 11.506909 39 1 0 -0.386244 6.377519 13.651185 40 1 0 0.829926 10.270108 12.277834 41 1 0 1.509366 9.282313 10.112208 42 1 0 5.360603 8.120229 4.807238 43 1 0 5.603779 6.364107 4.909142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228274 0.000000 3 F 5.950721 5.303757 0.000000 4 O 2.854388 4.920701 4.232124 0.000000 5 H 3.745876 5.079006 4.343178 0.978015 0.000000 6 N 7.611259 6.969913 4.047519 4.816605 4.108356 7 N 5.598037 5.956651 4.027149 2.744882 1.927686 8 N 5.648616 6.165975 2.987292 2.949656 2.510101 9 N 2.566249 5.587154 5.272999 4.211309 5.162844 10 N 9.354094 11.583928 12.167994 11.763937 12.726637 11 C 6.850006 6.455861 4.488327 4.014729 3.157069 12 C 6.914218 6.766276 3.022503 4.249002 3.759399 13 C 4.685953 6.135700 2.785988 2.416378 2.488792 14 C 3.358838 4.913320 2.985762 1.375218 1.905510 15 C 3.723348 3.689862 2.415173 2.490165 2.933933 16 C 3.612174 2.338420 3.611519 2.802388 3.143264 17 C 4.722805 1.343208 3.999955 4.126747 4.357313 18 C 5.640199 2.402933 3.561391 5.045332 5.310908 19 C 5.841061 3.592332 2.339906 4.874568 5.120048 20 C 5.124003 4.060794 1.350449 3.804013 4.058740 21 C 2.868275 4.871736 3.226635 2.398698 3.203593 22 C 1.742231 5.013171 4.640337 2.912950 3.868765 23 C 1.714200 6.004265 7.031559 4.523100 5.440833 24 C 2.542478 6.113642 6.599444 4.952430 5.915348 25 C 3.988982 7.097613 7.631544 6.409296 7.373597 26 C 4.704867 8.064040 8.979579 7.375089 8.331323 27 C 6.080110 9.111245 10.010948 8.709543 9.670595 28 C 6.765949 9.304959 9.876719 9.180386 10.144140 29 C 6.299482 8.492311 8.675334 8.434118 9.383775 30 C 4.982980 7.359461 7.469746 7.048867 7.997767 31 C 8.196732 10.547301 11.127391 10.608474 11.571647 32 H 7.363195 6.709479 5.453182 4.593654 3.651262 33 H 7.417459 7.262285 2.767066 4.940243 4.603705 34 H 3.020745 2.591208 4.492823 2.425365 2.778153 35 H 6.284146 2.660955 4.490318 6.026022 6.335173 36 H 3.733026 5.617595 2.998120 3.325857 4.055231 37 H 2.445800 6.605186 8.070668 5.293646 6.157278 38 H 4.432134 8.173908 9.336500 7.230778 8.160569 39 H 6.776687 9.925364 11.032363 9.501236 10.452837 40 H 7.123159 8.895866 8.800140 9.049861 9.978372 41 H 4.920446 6.860553 6.531579 6.602170 7.519049 42 H 5.270038 6.508317 2.254712 3.352167 3.524772 43 H 4.698023 6.962082 3.828310 2.595777 2.698456 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173432 6.618614 6.149664 0.000000 10 N 15.666257 14.235556 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805210 15.400818 12 C 1.323162 2.200120 1.340183 7.188458 14.596666 13 C 3.609621 2.432536 1.452941 4.917575 12.381839 14 C 4.478369 2.869666 2.437475 3.778644 11.382380 15 C 4.911095 3.727105 3.281300 3.577964 10.926681 16 C 5.526885 4.202081 4.193240 3.978324 11.036352 17 C 6.101068 5.144516 5.121490 4.764413 11.226596 18 C 6.363256 5.813712 5.491106 5.028812 11.068689 19 C 5.631705 5.336350 4.736896 4.990737 11.295086 20 C 4.746018 4.253408 3.528993 4.469222 11.370850 21 C 5.770476 4.327659 3.756835 2.409102 9.955491 22 C 7.078298 5.392307 5.045520 1.301667 8.877460 23 C 9.190091 7.256635 7.183278 2.307289 7.767118 24 C 9.293304 7.566140 7.257018 1.377054 6.865378 25 C 10.618510 8.979283 8.586960 2.459695 5.389597 26 C 11.799348 10.040437 9.745708 3.737183 4.831677 27 C 13.031606 11.342210 10.983317 4.876915 3.509229 28 C 13.201677 11.689225 11.194524 5.074807 2.595170 29 C 12.166357 10.800985 10.209822 4.230103 3.509806 30 C 10.840900 9.427550 8.869362 2.846607 4.832451 31 C 14.559062 13.095059 12.565345 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147043 33 H 2.151098 3.228111 2.128630 7.336005 14.520275 34 H 5.849476 4.196377 4.458593 4.074625 11.136828 35 H 7.392326 6.893777 6.575108 5.478577 10.800508 36 H 6.017949 4.873710 4.030629 2.576249 9.735541 37 H 10.051829 8.035414 8.076333 3.350232 7.729777 38 H 11.846180 9.955982 9.788984 4.091117 5.632957 39 H 13.942870 12.180173 11.882081 5.839028 3.491938 40 H 12.479341 11.273974 10.588535 4.862950 3.493083 41 H 10.062485 8.801856 8.150192 2.480955 5.648341 42 H 3.934206 3.308017 2.069228 4.966897 12.171380 43 H 4.155957 2.792341 2.085203 5.149390 12.511826 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612666 1.517839 0.000000 15 C 4.645783 4.114380 2.695702 1.577325 0.000000 16 C 5.022964 5.027861 3.891066 2.589663 1.476501 17 C 5.728830 5.713541 4.984844 3.826589 2.448513 18 C 6.293530 5.847151 5.306363 4.376056 2.812374 19 C 5.792015 4.945221 4.520711 3.905522 2.442022 20 C 4.865550 3.897002 3.187910 2.689655 1.467347 21 C 5.470438 4.785938 2.599132 1.467189 1.586450 22 C 6.606415 6.172032 3.887733 2.619481 2.679738 23 C 8.505367 8.404715 6.089227 4.792627 4.887780 24 C 8.791759 8.376037 6.050753 4.834721 4.713080 25 C 10.189201 9.647024 7.336397 6.189852 5.938072 26 C 11.279943 10.865278 8.500152 7.333222 7.179335 27 C 12.569595 12.058045 9.711138 8.584663 8.344884 28 C 12.872847 12.166364 9.906852 8.852486 8.463207 29 C 11.938295 11.099502 8.935630 7.939746 7.447947 30 C 10.575136 9.796221 7.606913 6.570276 6.118836 31 C 14.267918 13.502815 11.268910 10.247565 9.817216 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062007 4.425201 34 H 5.110785 5.455497 4.160091 2.758289 2.217645 35 H 7.345384 6.894300 6.352765 5.386162 3.812808 36 H 5.942350 4.881273 2.756781 2.175370 2.211875 37 H 9.280259 9.329194 7.031030 5.733474 5.866059 38 H 11.216786 10.978736 8.584359 7.387148 7.378718 39 H 13.423844 12.994142 10.615807 9.476095 9.294746 40 H 12.359426 11.379116 9.330683 8.420107 7.826685 41 H 9.896112 8.990438 6.912997 5.949660 5.389190 42 H 4.146576 2.666699 1.086073 2.177740 2.915542 43 H 3.904362 3.175884 1.092815 2.119600 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446211 0.000000 19 C 2.783705 2.389138 1.353592 0.000000 20 C 2.439564 2.727945 2.346355 1.338884 0.000000 21 C 2.639094 3.741276 4.074202 3.658819 2.644540 22 C 3.098159 4.146378 4.664851 4.599394 3.857609 23 C 4.748976 5.607820 6.339734 6.639403 6.124059 24 C 4.809486 5.543566 5.970546 6.148658 5.720017 25 C 6.041050 6.588690 6.823337 7.024944 6.759410 26 C 7.158749 7.707373 8.051306 8.348536 8.088240 27 C 8.344423 8.780548 8.989962 9.289347 9.132090 28 C 8.571586 8.888151 8.870560 9.091381 9.043245 29 C 7.673151 7.947851 7.781479 7.900333 7.884343 30 C 6.366633 6.747133 6.681272 6.777098 6.654777 31 C 9.926493 10.166034 10.062882 10.287579 10.314728 32 H 5.547840 6.175632 6.866446 6.523637 5.705733 33 H 5.512980 6.113570 6.001876 4.919422 3.920800 34 H 1.082050 2.112240 3.396721 3.865675 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326643 36 H 3.477890 4.395130 4.393104 3.715372 2.709102 37 H 5.579830 6.384030 7.202923 7.607946 7.135651 38 H 7.262746 7.902364 8.425755 8.775945 8.434521 39 H 9.230208 9.676650 9.956890 10.306526 10.140672 40 H 8.130249 8.300139 7.946813 7.990494 8.072192 41 H 5.773797 6.113687 5.892945 5.864485 5.763634 42 H 4.309112 5.251085 5.278640 4.281502 2.974919 43 H 4.676285 5.872756 6.294030 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721072 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521983 4.950442 3.765425 2.422061 30 C 5.133201 4.137147 3.768400 2.486312 1.400061 31 C 8.829842 7.727398 6.620205 5.705431 4.229643 32 H 6.295531 7.319422 9.048560 9.453961 10.879262 33 H 5.003070 6.456259 8.792575 8.603282 9.779570 34 H 2.953560 3.063184 4.299883 4.663536 5.987640 35 H 4.923068 5.324901 6.754119 6.299635 6.963298 36 H 1.085130 2.130242 4.480261 3.914099 4.953222 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288234 4.840315 2.737453 2.738094 2.162743 39 H 8.220313 6.865124 5.070745 4.653155 3.404466 40 H 6.953946 6.157765 5.889759 4.632821 3.404748 41 H 4.484942 3.744549 4.035292 2.679158 2.147676 42 H 2.758851 4.154234 6.485963 6.219224 7.372977 43 H 3.082866 4.119969 6.095539 6.159761 7.451686 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912895 13.228053 13.598470 12.713145 11.340790 33 H 11.050912 12.175532 12.169830 11.034567 9.786460 34 H 6.960829 8.219512 8.620889 7.867412 6.542208 35 H 8.144918 8.962756 8.750766 7.670989 6.703740 36 H 6.255094 7.325344 7.327838 6.258822 4.971154 37 H 2.922573 4.252546 5.282353 5.303566 4.304193 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613423 9.736015 9.783836 8.717462 7.449372 43 H 8.518320 9.747077 10.032155 9.150847 7.832926 31 32 33 34 35 31 C 0.000000 32 H 15.005946 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007307 5.504150 6.080836 0.000000 35 H 9.852652 7.880547 6.996221 4.191200 0.000000 36 H 8.645972 6.865241 4.864252 3.963089 5.178150 37 H 6.621975 9.745316 9.770921 5.004969 7.557770 38 H 4.582942 11.781756 11.257374 6.905431 8.589176 39 H 2.675683 14.045634 13.147803 9.024873 9.917015 40 H 2.676306 13.174992 11.220800 8.448523 7.758121 41 H 4.595894 10.705858 8.914689 6.105135 5.945679 42 H 11.092693 5.195692 2.573310 4.785259 6.272277 43 H 11.397123 4.810908 3.530618 4.753934 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591426 2.279746 0.000000 39 H 8.314084 4.705931 2.453801 0.000000 40 H 6.590660 6.321156 4.956566 4.303187 0.000000 41 H 4.194762 4.776278 4.296264 4.955353 2.475341 42 H 2.491785 7.491344 8.824367 10.690122 8.997712 43 H 3.227625 6.971417 8.518968 10.597353 9.609586 41 42 43 41 H 0.000000 42 H 6.657716 0.000000 43 H 7.235471 1.775805 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): 0.3258612 0.0643692 0.0619615 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 2863.8726638686 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 = 2863.8385158843 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000016 0.000026 -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 4.00D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001326 -0.000000325 -0.000000074 2 9 -0.000000202 -0.000001636 0.000000077 3 9 -0.000001087 0.000001253 0.000000007 4 8 0.000001087 0.000000680 -0.000000119 5 1 0.000001182 0.000000711 -0.000000144 6 7 0.000000044 0.000002018 -0.000000029 7 7 0.000000818 0.000001575 -0.000000152 8 7 0.000000370 0.000001793 0.000000092 9 7 0.000000102 -0.000000127 0.000000057 10 7 -0.000000968 -0.000001965 0.000000147 11 6 0.000000693 0.000001548 -0.000000149 12 6 -0.000000210 0.000002050 -0.000000038 13 6 0.000000212 0.000001710 -0.000000006 14 6 0.000000349 0.000001030 0.000000020 15 6 -0.000000228 -0.000000058 0.000000183 16 6 -0.000000019 -0.000000429 -0.000000053 17 6 -0.000000514 -0.000001128 -0.000000057 18 6 -0.000001200 -0.000000531 0.000000117 19 6 -0.000001691 -0.000000410 0.000000183 20 6 -0.000001068 0.000000562 0.000000085 21 6 -0.000000030 0.000000725 -0.000000102 22 6 0.000000414 0.000000076 -0.000000067 23 6 0.000001160 -0.000000669 -0.000000147 24 6 0.000000508 -0.000000635 0.000000012 25 6 0.000000204 -0.000000891 -0.000000034 26 6 0.000000642 -0.000001219 -0.000000063 27 6 0.000000338 -0.000001490 -0.000000044 28 6 -0.000000424 -0.000001399 0.000000126 29 6 -0.000000878 -0.000001111 0.000000132 30 6 -0.000000575 -0.000000831 0.000000056 31 6 -0.000000773 -0.000001717 -0.000000024 32 1 0.000001035 0.000001440 -0.000000112 33 1 -0.000000714 0.000002344 0.000000071 34 1 0.000000604 -0.000000659 -0.000000072 35 1 -0.000001611 -0.000001405 0.000000201 36 1 -0.000000424 0.000000915 0.000000093 37 1 0.000001640 -0.000001045 -0.000000151 38 1 0.000001192 -0.000001273 -0.000000126 39 1 0.000000669 -0.000001771 -0.000000065 40 1 -0.000001448 -0.000001038 0.000000160 41 1 -0.000000904 -0.000000539 0.000000086 42 1 -0.000000297 0.000001856 0.000000031 43 1 0.000000675 0.000002015 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 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 0.000000252 RMS 0.000000066 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 25 84 DE= -6.37D-12 DEPred=-2.56D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00086 0.00187 0.00307 0.00912 0.01094 Eigenvalues --- 0.01243 0.01493 0.01535 0.01621 0.01808 Eigenvalues --- 0.01872 0.01931 0.01977 0.02045 0.02101 Eigenvalues --- 0.02120 0.02152 0.02165 0.02193 0.02200 Eigenvalues --- 0.02210 0.02216 0.02241 0.02266 0.02428 Eigenvalues --- 0.02483 0.02510 0.02576 0.02605 0.02831 Eigenvalues --- 0.02897 0.03546 0.04968 0.05424 0.05604 Eigenvalues --- 0.05832 0.06060 0.06673 0.07208 0.07538 Eigenvalues --- 0.08068 0.08284 0.09313 0.10199 0.12436 Eigenvalues --- 0.13070 0.14840 0.15658 0.15862 0.15966 Eigenvalues --- 0.16000 0.16007 0.16012 0.16046 0.16177 Eigenvalues --- 0.16644 0.17605 0.18261 0.20152 0.21069 Eigenvalues --- 0.21972 0.22285 0.22854 0.22960 0.23888 Eigenvalues --- 0.24103 0.24384 0.24659 0.24862 0.24985 Eigenvalues --- 0.25007 0.25436 0.25999 0.26801 0.28358 Eigenvalues --- 0.28496 0.29754 0.30652 0.31482 0.32269 Eigenvalues --- 0.32323 0.33267 0.34390 0.34795 0.34976 Eigenvalues --- 0.35052 0.35200 0.35270 0.35357 0.35423 Eigenvalues --- 0.35435 0.35504 0.35572 0.35750 0.35836 Eigenvalues --- 0.35985 0.36185 0.36665 0.40370 0.40825 Eigenvalues --- 0.42128 0.42551 0.44178 0.45863 0.46412 Eigenvalues --- 0.46655 0.47804 0.48334 0.48731 0.49124 Eigenvalues --- 0.50433 0.51242 0.51650 0.52815 0.53564 Eigenvalues --- 0.54495 0.56754 0.57352 0.58188 0.60614 Eigenvalues --- 0.64874 0.68056 1.28423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.27569333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39782 0.60218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 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0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 -0.00000 0.00000 -0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.825168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726931 5.241226 7.313458 2 9 0 -1.081499 8.017185 3.886886 3 9 0 3.942234 9.708331 4.065616 4 8 0 3.113873 5.632785 4.849596 5 1 0 3.282226 5.418405 3.910335 6 7 0 5.206587 7.486693 0.927445 7 7 0 4.349696 6.049022 2.434257 8 7 0 4.957410 7.084177 3.062053 9 7 0 2.067097 7.504719 8.473855 10 7 0 -0.540275 9.410982 15.373979 11 6 0 4.523232 6.339408 1.157381 12 6 0 5.457244 7.928547 2.149203 13 6 0 4.960820 7.154159 4.513304 14 6 0 3.562570 6.916584 5.053942 15 6 0 2.450203 8.030542 4.955525 16 6 0 1.092332 7.559630 4.617167 17 6 0 0.152970 8.435582 4.211291 18 6 0 0.395518 9.854171 4.353782 19 6 0 1.685221 10.264601 4.333230 20 6 0 2.693365 9.394642 4.472603 21 6 0 3.119376 7.537982 6.306974 22 6 0 2.338094 6.871792 7.369181 23 6 0 1.066697 5.465530 8.879428 24 6 0 1.345889 6.720252 9.346063 25 6 0 0.942436 7.281841 10.649989 26 6 0 0.409285 6.470504 11.659544 27 6 0 0.024202 7.012947 12.874884 28 6 0 0.174669 8.386435 13.099323 29 6 0 0.712837 9.206871 12.101857 30 6 0 1.092311 8.653142 10.889236 31 6 0 -0.220633 8.953026 14.357319 32 1 0 4.143899 5.700321 0.373420 33 1 0 5.982937 8.833412 2.414338 34 1 0 0.856071 6.508061 4.713156 35 1 0 -0.443275 10.491855 4.628079 36 1 0 3.765228 8.310262 6.711902 37 1 0 0.508586 4.673558 9.356820 38 1 0 0.301096 5.402511 11.506881 39 1 0 -0.386302 6.377529 13.651166 40 1 0 0.830027 10.270092 12.277880 41 1 0 1.509443 9.282302 10.112245 42 1 0 5.360591 8.120251 4.807247 43 1 0 5.603781 6.364132 4.909162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228252 0.000000 3 F 5.950721 5.303754 0.000000 4 O 2.854390 4.920703 4.232125 0.000000 5 H 3.745875 5.079006 4.343178 0.978015 0.000000 6 N 7.611261 6.969916 4.047516 4.816606 4.108359 7 N 5.598039 5.956650 4.027145 2.744882 1.927688 8 N 5.648620 6.165977 2.987291 2.949657 2.510103 9 N 2.566249 5.587179 5.273008 4.211309 5.162844 10 N 9.354095 11.583994 12.168007 11.763937 12.726639 11 C 6.850006 6.455861 4.488322 4.014731 3.157071 12 C 6.914221 6.766280 3.022503 4.249004 3.759402 13 C 4.685960 6.135702 2.785990 2.416378 2.488793 14 C 3.358841 4.913321 2.985764 1.375218 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933930 16 C 3.612160 2.338420 3.611518 2.802388 3.143261 17 C 4.722785 1.343208 3.999954 4.126748 4.357313 18 C 5.640178 2.402933 3.561391 5.045333 5.310909 19 C 5.841044 3.592331 2.339906 4.874566 5.120047 20 C 5.123994 4.060794 1.350449 3.804013 4.058739 21 C 2.868275 4.871736 3.226638 2.398698 3.203593 22 C 1.742231 5.013175 4.640341 2.912950 3.868764 23 C 1.714200 6.004262 7.031562 4.523101 5.440834 24 C 2.542478 6.113662 6.599451 4.952430 5.915349 25 C 3.988982 7.097648 7.631554 6.409296 7.373598 26 C 4.704868 8.064048 8.979588 7.375090 8.331323 27 C 6.080110 9.111267 10.010958 8.709544 9.670596 28 C 6.765951 9.305015 9.876731 9.180386 10.144142 29 C 6.299483 8.492393 8.675346 8.434118 9.383777 30 C 4.982981 7.359538 7.469757 7.048866 7.997769 31 C 8.196733 10.547363 11.127403 10.608474 11.571648 32 H 7.363194 6.709477 5.453176 4.593655 3.651263 33 H 7.417463 7.262291 2.767069 4.940245 4.603707 34 H 3.020735 2.591208 4.492821 2.425364 2.778146 35 H 6.284119 2.660956 4.490318 6.026021 6.335172 36 H 3.733029 5.617594 2.998125 3.325857 4.055232 37 H 2.445800 6.605179 8.070670 5.293647 6.157278 38 H 4.432134 8.173886 9.336509 7.230780 8.160570 39 H 6.776687 9.925369 11.032372 9.501237 10.452837 40 H 7.123160 8.895971 8.800153 9.049860 9.978375 41 H 4.920448 6.860656 6.531592 6.602169 7.519052 42 H 5.270044 6.508318 2.254717 3.352167 3.524773 43 H 4.698034 6.962083 3.828313 2.595777 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618614 6.149663 0.000000 10 N 15.666259 14.235555 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400823 12 C 1.323162 2.200120 1.340183 7.188459 14.596662 13 C 3.609621 2.432537 1.452941 4.917569 12.381825 14 C 4.478369 2.869666 2.437475 3.778643 11.382379 15 C 4.911095 3.727102 3.281300 3.577975 10.926700 16 C 5.526885 4.202077 4.193239 3.978344 11.036391 17 C 6.101072 5.144514 5.121492 4.764435 11.226647 18 C 6.363264 5.813713 5.491110 5.028827 11.068734 19 C 5.631710 5.336350 4.736899 4.990747 11.295116 20 C 4.746020 4.253406 3.528994 4.469232 11.370871 21 C 5.770477 4.327658 3.756836 2.409102 9.955490 22 C 7.078299 5.392307 5.045520 1.301668 8.877460 23 C 9.190093 7.256637 7.183279 2.307289 7.767120 24 C 9.293307 7.566140 7.257018 1.377054 6.865378 25 C 10.618513 8.979283 8.586958 2.459695 5.389598 26 C 11.799351 10.040439 9.745711 3.737186 4.831677 27 C 13.031609 11.342211 10.983317 4.876917 3.509229 28 C 13.201679 11.689225 11.194519 5.074807 2.595170 29 C 12.166358 10.800984 10.209813 4.230100 3.509806 30 C 10.840902 9.427549 8.869354 2.846604 4.832451 31 C 14.559065 13.095059 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147051 33 H 2.151098 3.228110 2.128630 7.336005 14.520268 34 H 5.849471 4.196369 4.458590 4.074649 11.136871 35 H 7.392335 6.893779 6.575112 5.478589 10.800559 36 H 6.017950 4.873710 4.030630 2.576242 9.735529 37 H 10.051830 8.035416 8.076335 3.350232 7.729781 38 H 11.846186 9.955986 9.788992 4.091123 5.632956 39 H 13.942874 12.180175 11.882084 5.839031 3.491938 40 H 12.479341 11.273971 10.588522 4.862946 3.493083 41 H 10.062486 8.801854 8.150180 2.480948 5.648341 42 H 3.934206 3.308017 2.069228 4.966889 12.171362 43 H 4.155957 2.792343 2.085203 5.149379 12.511800 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612667 1.517839 0.000000 15 C 4.645781 4.114382 2.695701 1.577323 0.000000 16 C 5.022960 5.027862 3.891066 2.589663 1.476502 17 C 5.728831 5.713546 4.984845 3.826589 2.448514 18 C 6.293534 5.847159 5.306364 4.376056 2.812374 19 C 5.792017 4.945228 4.520711 3.905520 2.442021 20 C 4.865549 3.897005 3.187911 2.689655 1.467348 21 C 5.470438 4.785940 2.599132 1.467190 1.586449 22 C 6.606415 6.172034 3.887732 2.619482 2.679740 23 C 8.505369 8.404717 6.089228 4.792628 4.887780 24 C 8.791761 8.376038 6.050750 4.834721 4.713088 25 C 10.189204 9.647024 7.336390 6.189851 5.938084 26 C 11.279945 10.865282 8.500154 7.333224 7.179341 27 C 12.569598 12.058047 9.711136 8.584665 8.344892 28 C 12.872851 12.166362 9.906840 8.852485 8.463224 29 C 11.938300 11.099496 8.935610 7.939742 7.447969 30 C 10.575140 9.796216 7.606894 6.570272 6.118858 31 C 14.267922 13.502812 11.268896 10.247563 9.817233 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875808 4.062008 4.425205 34 H 5.110777 5.455495 4.160090 2.758290 2.217645 35 H 7.345389 6.894309 6.352766 5.386159 3.812807 36 H 5.942351 4.881274 2.756783 2.175371 2.211875 37 H 9.280260 9.329196 7.031032 5.733475 5.866056 38 H 11.216789 10.978745 8.584371 7.387154 7.378717 39 H 13.423846 12.994146 10.615809 9.476098 9.294751 40 H 12.359431 11.379106 9.330656 8.420100 7.826713 41 H 9.896117 8.990429 6.912969 5.949654 5.389220 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904363 3.175884 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639095 3.741275 4.074199 3.658814 2.644539 22 C 3.098165 4.146381 4.664850 4.599391 3.857610 23 C 4.748977 5.607816 6.339726 6.639395 6.124057 24 C 4.809502 5.543581 5.970555 6.148663 5.720023 25 C 6.041074 6.588718 6.823359 7.024958 6.759421 26 C 7.158759 7.707379 8.051307 8.348536 8.088246 27 C 8.344439 8.780565 8.989973 9.289354 9.132099 28 C 8.571620 8.888194 8.870598 9.091406 9.043262 29 C 7.673200 7.947916 7.781539 7.900372 7.884368 30 C 6.366680 6.747195 6.681328 6.777135 6.654801 31 C 9.926530 10.166081 10.062925 10.287608 10.314747 32 H 5.547835 6.175631 6.866449 6.523637 5.705730 33 H 5.512983 6.113577 6.001887 4.919432 3.920806 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477892 4.395129 4.393100 3.715366 2.709101 37 H 5.579828 6.384023 7.202911 7.607936 7.135647 38 H 7.262739 7.902347 8.425735 8.775932 8.434519 39 H 9.230215 9.676654 9.956889 10.306526 10.140677 40 H 8.130309 8.300222 7.946894 7.990548 8.072223 41 H 5.773860 6.113772 5.893026 5.864539 5.763666 42 H 4.309113 5.251086 5.278642 4.281503 2.974920 43 H 4.676285 5.872756 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295530 7.319423 9.048561 9.453964 10.879266 33 H 5.003072 6.456261 8.792578 8.603283 9.779569 34 H 2.953565 3.063195 4.299890 4.663558 5.987669 35 H 4.923062 5.324895 6.754104 6.299641 6.963317 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070743 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679158 2.147676 42 H 2.758851 4.154233 6.485964 6.219219 7.372968 43 H 3.082867 4.119967 6.095541 6.159753 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228057 13.598477 12.713155 11.340799 33 H 11.050917 12.175534 12.169826 11.034557 9.786451 34 H 6.960843 8.219533 8.620928 7.867464 6.542259 35 H 8.144914 8.962764 8.750807 7.671058 6.703803 36 H 6.255096 7.325343 7.327828 6.258803 4.971134 37 H 2.922570 4.252546 5.282356 5.303572 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144488 1.083308 42 H 8.613424 9.736012 9.783821 8.717436 7.449348 43 H 8.518319 9.747071 10.032133 9.150812 7.832893 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007349 5.504140 6.080836 0.000000 35 H 9.852699 7.880551 6.996233 4.191200 0.000000 36 H 8.645961 6.865241 4.864254 3.963093 5.178142 37 H 6.621979 9.745317 9.770924 5.004973 7.557752 38 H 4.582941 11.781756 11.257385 6.905428 8.589146 39 H 2.675683 14.045635 13.147809 9.024886 9.917007 40 H 2.676306 13.175003 11.220784 8.448586 7.758217 41 H 4.595894 10.705870 8.914674 6.105200 5.945772 42 H 11.092676 5.195692 2.573310 4.785259 6.272277 43 H 11.397098 4.810910 3.530616 4.753933 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279734 0.000000 39 H 8.314087 4.705928 2.453800 0.000000 40 H 6.590634 6.321164 4.956566 4.303187 0.000000 41 H 4.194730 4.776286 4.296264 4.955353 2.475341 42 H 2.491786 7.491345 8.824380 10.690125 8.997677 43 H 3.227626 6.971421 8.518983 10.597354 9.609540 41 42 43 41 H 0.000000 42 H 6.657680 0.000000 43 H 7.235426 1.775805 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): 0.3258604 0.0643690 0.0619615 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 2863.8719976978 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 = 2863.8378497293 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.77D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001324 -0.000000260 -0.000000109 2 9 -0.000000210 -0.000001666 0.000000039 3 9 -0.000001247 0.000001134 0.000000111 4 8 0.000001107 0.000000630 -0.000000058 5 1 0.000001216 0.000000783 -0.000000150 6 7 0.000000030 0.000001979 0.000000018 7 7 0.000000819 0.000001449 -0.000000118 8 7 0.000000236 0.000001752 -0.000000013 9 7 0.000000022 -0.000000136 0.000000021 10 7 -0.000000991 -0.000001958 0.000000095 11 6 0.000000696 0.000001632 -0.000000069 12 6 -0.000000162 0.000002121 -0.000000028 13 6 0.000000235 0.000001686 -0.000000013 14 6 0.000000348 0.000000867 -0.000000034 15 6 -0.000000208 0.000000340 -0.000000023 16 6 -0.000000022 -0.000000484 -0.000000017 17 6 -0.000000555 -0.000000960 0.000000059 18 6 -0.000001249 -0.000000920 0.000000155 19 6 -0.000001440 -0.000000158 0.000000159 20 6 -0.000001065 0.000000486 0.000000030 21 6 0.000000055 0.000000528 0.000000038 22 6 0.000000403 0.000000056 -0.000000079 23 6 0.000001211 -0.000000681 -0.000000110 24 6 0.000000485 -0.000000609 -0.000000023 25 6 0.000000192 -0.000000865 -0.000000018 26 6 0.000000637 -0.000001210 -0.000000066 27 6 0.000000344 -0.000001497 -0.000000030 28 6 -0.000000424 -0.000001459 0.000000048 29 6 -0.000000880 -0.000001095 0.000000071 30 6 -0.000000580 -0.000000827 0.000000059 31 6 -0.000000752 -0.000001704 0.000000109 32 1 0.000001038 0.000001453 -0.000000103 33 1 -0.000000708 0.000002385 0.000000052 34 1 0.000000591 -0.000000667 -0.000000046 35 1 -0.000001656 -0.000001329 0.000000148 36 1 -0.000000397 0.000000919 0.000000028 37 1 0.000001646 -0.000001055 -0.000000142 38 1 0.000001258 -0.000001297 -0.000000106 39 1 0.000000713 -0.000001781 -0.000000048 40 1 -0.000001498 -0.000001015 0.000000141 41 1 -0.000000947 -0.000000531 0.000000087 42 1 -0.000000300 0.000001929 0.000000019 43 1 0.000000685 0.000002036 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000080 RMS 0.000000016 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 25 85 DE= -4.64D-11 DEPred=-3.83D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00151 0.00179 0.00286 0.00905 0.01088 Eigenvalues --- 0.01213 0.01483 0.01523 0.01604 0.01809 Eigenvalues --- 0.01875 0.01930 0.01982 0.02040 0.02100 Eigenvalues --- 0.02122 0.02152 0.02163 0.02165 0.02200 Eigenvalues --- 0.02210 0.02216 0.02240 0.02264 0.02423 Eigenvalues --- 0.02485 0.02512 0.02578 0.02606 0.02804 Eigenvalues --- 0.02915 0.03544 0.04973 0.05358 0.05614 Eigenvalues --- 0.05798 0.05997 0.06605 0.07113 0.07501 Eigenvalues --- 0.08050 0.08265 0.09296 0.10063 0.12405 Eigenvalues --- 0.13016 0.14790 0.15609 0.15870 0.15966 Eigenvalues --- 0.16000 0.16008 0.16013 0.16045 0.16180 Eigenvalues --- 0.16636 0.17621 0.18193 0.20187 0.21060 Eigenvalues --- 0.21932 0.22170 0.22864 0.22968 0.23861 Eigenvalues --- 0.24114 0.24366 0.24653 0.24876 0.25000 Eigenvalues --- 0.25018 0.25378 0.25990 0.26830 0.28370 Eigenvalues --- 0.28512 0.29814 0.30573 0.31372 0.32137 Eigenvalues --- 0.32362 0.33253 0.34398 0.34759 0.34976 Eigenvalues --- 0.35039 0.35190 0.35272 0.35361 0.35419 Eigenvalues --- 0.35432 0.35505 0.35572 0.35754 0.35837 Eigenvalues --- 0.35985 0.36189 0.36808 0.40432 0.40888 Eigenvalues --- 0.42130 0.42549 0.43842 0.45864 0.46433 Eigenvalues --- 0.46659 0.47804 0.48438 0.48779 0.49087 Eigenvalues --- 0.50395 0.51265 0.51632 0.52878 0.53476 Eigenvalues --- 0.54482 0.56766 0.57183 0.58330 0.60632 Eigenvalues --- 0.64915 0.68170 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.66771681D-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: 0.90957 0.09043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.938166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241224 7.313458 2 9 0 -1.081504 8.017193 3.886905 3 9 0 3.942231 9.708329 4.065603 4 8 0 3.113872 5.632785 4.849594 5 1 0 3.282222 5.418406 3.910332 6 7 0 5.206597 7.486686 0.927443 7 7 0 4.349691 6.049025 2.434254 8 7 0 4.957410 7.084175 3.062051 9 7 0 2.067097 7.504719 8.473853 10 7 0 -0.540282 9.410984 15.373975 11 6 0 4.523233 6.339407 1.157378 12 6 0 5.457254 7.928540 2.149201 13 6 0 4.960820 7.154158 4.513301 14 6 0 3.562570 6.916584 5.053939 15 6 0 2.450204 8.030542 4.955524 16 6 0 1.092331 7.559632 4.617171 17 6 0 0.152967 8.435587 4.211305 18 6 0 0.395518 9.854176 4.353800 19 6 0 1.685221 10.264602 4.333240 20 6 0 2.693366 9.394642 4.472603 21 6 0 3.119378 7.537981 6.306973 22 6 0 2.338095 6.871791 7.369180 23 6 0 1.066701 5.465529 8.879427 24 6 0 1.345890 6.720252 9.346062 25 6 0 0.942436 7.281841 10.649987 26 6 0 0.409292 6.470503 11.659545 27 6 0 0.024208 7.012946 12.874884 28 6 0 0.174665 8.386436 13.099319 29 6 0 0.712826 9.206873 12.101850 30 6 0 1.092301 8.653144 10.889230 31 6 0 -0.220639 8.953027 14.357314 32 1 0 4.143897 5.700322 0.373417 33 1 0 5.982953 8.833401 2.414337 34 1 0 0.856069 6.508063 4.713157 35 1 0 -0.443271 10.491860 4.628107 36 1 0 3.765231 8.310260 6.711900 37 1 0 0.508590 4.673556 9.356820 38 1 0 0.301111 5.402509 11.506884 39 1 0 -0.386291 6.377527 13.651169 40 1 0 0.830008 10.270095 12.277871 41 1 0 1.509428 9.282305 10.112237 42 1 0 5.360590 8.120251 4.807244 43 1 0 5.603780 6.364131 4.909160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228250 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854389 4.920707 4.232125 0.000000 5 H 3.745875 5.079011 4.343174 0.978015 0.000000 6 N 7.611264 6.969941 4.047513 4.816609 4.108361 7 N 5.598038 5.956657 4.027137 2.744882 1.927687 8 N 5.648619 6.165987 2.987288 2.949657 2.510104 9 N 2.566249 5.587165 5.273015 4.211309 5.162843 10 N 9.354095 11.583970 12.168016 11.763937 12.726638 11 C 6.850008 6.455878 4.488314 4.014732 3.157072 12 C 6.914224 6.766301 3.022505 4.249006 3.759404 13 C 4.685958 6.135706 2.785991 2.416379 2.488795 14 C 3.358840 4.913322 2.985765 1.375219 1.905510 15 C 3.723340 3.689863 2.415175 2.490164 2.933929 16 C 3.612161 2.338420 3.611517 2.802390 3.143262 17 C 4.722783 1.343208 3.999952 4.126750 4.357316 18 C 5.640174 2.402933 3.561390 5.045334 5.310911 19 C 5.841042 3.592330 2.339906 4.874566 5.120047 20 C 5.123995 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871733 3.226644 2.398699 3.203593 22 C 1.742231 5.013168 4.640347 2.912950 3.868764 23 C 1.714200 6.004254 7.031567 4.523101 5.440833 24 C 2.542478 6.113648 6.599458 4.952430 5.915348 25 C 3.988982 7.097630 7.631561 6.409296 7.373597 26 C 4.704868 8.064035 8.979595 7.375090 8.331323 27 C 6.080110 9.111251 10.010966 8.709543 9.670595 28 C 6.765950 9.304992 9.876739 9.180386 10.144141 29 C 6.299483 8.492366 8.675355 8.434118 9.383776 30 C 4.982981 7.359513 7.469766 7.048866 7.997769 31 C 8.196733 10.547339 11.127412 10.608474 11.571648 32 H 7.363195 6.709494 5.453166 4.593656 3.651264 33 H 7.417467 7.262315 2.767079 4.940248 4.603710 34 H 3.020737 2.591208 4.492819 2.425365 2.778146 35 H 6.284113 2.660958 4.490318 6.026021 6.335174 36 H 3.733029 5.617591 2.998135 3.325857 4.055232 37 H 2.445800 6.605171 8.070675 5.293646 6.157277 38 H 4.432134 8.173879 9.336515 7.230779 8.160569 39 H 6.776687 9.925355 11.032380 9.501236 10.452837 40 H 7.123160 8.895940 8.800162 9.049860 9.978374 41 H 4.920447 6.860626 6.531601 6.602169 7.519051 42 H 5.270043 6.508319 2.254721 3.352167 3.524774 43 H 4.698031 6.962087 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149664 0.000000 10 N 15.666264 14.235554 13.682914 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400824 12 C 1.323162 2.200120 1.340183 7.188463 14.596668 13 C 3.609621 2.432537 1.452941 4.917570 12.381826 14 C 4.478372 2.869664 2.437475 3.778644 11.382379 15 C 4.911102 3.727099 3.281301 3.577974 10.926698 16 C 5.526898 4.202078 4.193244 3.978339 11.036383 17 C 6.101093 5.144519 5.121501 4.764423 11.226629 18 C 6.363287 5.813718 5.491119 5.028813 11.068712 19 C 5.631728 5.336351 4.736904 4.990738 11.295103 20 C 4.746028 4.253403 3.528996 4.469231 11.370869 21 C 5.770481 4.327657 3.756836 2.409102 9.955490 22 C 7.078303 5.392306 5.045521 1.301668 8.877460 23 C 9.190097 7.256635 7.183280 2.307289 7.767120 24 C 9.293311 7.566139 7.257018 1.377054 6.865378 25 C 10.618517 8.979282 8.586959 2.459695 5.389598 26 C 11.799355 10.040438 9.745711 3.737185 4.831677 27 C 13.031613 11.342209 10.983317 4.876917 3.509229 28 C 13.201684 11.689224 11.194520 5.074807 2.595170 29 C 12.166364 10.800982 10.209815 4.230100 3.509806 30 C 10.840907 9.427548 8.869355 2.846604 4.832451 31 C 14.559069 13.095057 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147052 33 H 2.151098 3.228110 2.128630 7.336011 14.520276 34 H 5.849481 4.196368 4.458593 4.074647 11.136866 35 H 7.392360 6.893784 6.575120 5.478570 10.800527 36 H 6.017953 4.873709 4.030630 2.576244 9.735531 37 H 10.051834 8.035415 8.076335 3.350232 7.729780 38 H 11.846188 9.955984 9.788991 4.091122 5.632956 39 H 13.942877 12.180173 11.882083 5.839030 3.491938 40 H 12.479347 11.273970 10.588525 4.862947 3.493083 41 H 10.062492 8.801853 8.150182 2.480949 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171363 43 H 4.155955 2.792346 2.085203 5.149378 12.511801 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645783 4.114390 2.695701 1.577322 0.000000 16 C 5.022968 5.027874 3.891067 2.589664 1.476502 17 C 5.728844 5.713565 4.984848 3.826590 2.448514 18 C 6.293548 5.847179 5.306366 4.376055 2.812374 19 C 5.792026 4.945244 4.520712 3.905518 2.442020 20 C 4.865551 3.897015 3.187911 2.689655 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606416 6.172037 3.887732 2.619482 2.679740 23 C 8.505370 8.404720 6.089227 4.792628 4.887780 24 C 8.791762 8.376042 6.050749 4.834721 4.713087 25 C 10.189205 9.647028 7.336391 6.189852 5.938082 26 C 11.279946 10.865285 8.500152 7.333224 7.179341 27 C 12.569599 12.058050 9.711135 8.584665 8.344892 28 C 12.872852 12.166367 9.906841 8.852485 8.463222 29 C 11.938301 11.099502 8.935613 7.939743 7.447967 30 C 10.575141 9.796222 7.606896 6.570273 6.118856 31 C 14.267924 13.502817 11.268897 10.247564 9.817232 32 H 1.080241 3.137399 4.463142 4.870783 5.412414 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110782 5.455504 4.160091 2.758290 2.217646 35 H 7.345405 6.894329 6.352766 5.386158 3.812806 36 H 5.942352 4.881278 2.756782 2.175371 2.211875 37 H 9.280261 9.329199 7.031031 5.733475 5.866057 38 H 11.216789 10.978746 8.584368 7.387153 7.378718 39 H 13.423847 12.994149 10.615807 9.476098 9.294751 40 H 12.359432 11.379114 9.330660 8.420102 7.826710 41 H 9.896118 8.990436 6.912973 5.949655 5.389216 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658810 2.644540 22 C 3.098162 4.146374 4.664841 4.599385 3.857610 23 C 4.748974 5.607809 6.339717 6.639390 6.124057 24 C 4.809497 5.543570 5.970541 6.148654 5.720023 25 C 6.041068 6.588704 6.823342 7.024948 6.759420 26 C 7.158755 7.707369 8.051294 8.348528 8.088246 27 C 8.344434 8.780552 8.989957 9.289345 9.132098 28 C 8.571613 8.888177 8.870577 9.091393 9.043261 29 C 7.673190 7.947895 7.781514 7.900357 7.884365 30 C 6.366671 6.747175 6.681304 6.777120 6.654798 31 C 9.926522 10.166063 10.062903 10.287595 10.314746 32 H 5.547841 6.175644 6.866462 6.523645 5.705731 33 H 5.512999 6.113599 6.001911 4.919454 3.920821 34 H 1.082050 2.112240 3.396722 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715362 2.709102 37 H 5.579826 6.384017 7.202903 7.607931 7.135648 38 H 7.262738 7.902341 8.425726 8.775927 8.434520 39 H 9.230212 9.676644 9.956875 10.306518 10.140678 40 H 8.130298 8.300198 7.946865 7.990531 8.072219 41 H 5.773848 6.113748 5.892998 5.864522 5.763662 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295531 7.319424 9.048562 9.453965 10.879267 33 H 5.003078 6.456267 8.792582 8.603289 9.779575 34 H 2.953565 3.063194 4.299890 4.663556 5.987666 35 H 4.923054 5.324883 6.754091 6.299621 6.963293 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953940 6.157762 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758850 4.154232 6.485963 6.219219 7.372969 43 H 3.082865 4.119965 6.095539 6.159752 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228057 13.598478 12.713154 11.340799 33 H 11.050921 12.175540 12.169833 11.034566 9.786460 34 H 6.960842 8.219531 8.620923 7.867458 6.542252 35 H 8.144894 8.962741 8.750777 7.671023 6.703770 36 H 6.255095 7.325343 7.327829 6.258806 4.971137 37 H 2.922571 4.252546 5.282356 5.303571 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613423 9.736012 9.783823 8.717439 7.449351 43 H 8.518317 9.747069 10.032134 9.150815 7.832896 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458588 4.166973 0.000000 34 H 10.007344 5.504144 6.080848 0.000000 35 H 9.852668 7.880567 6.996258 4.191200 0.000000 36 H 8.645962 6.865241 4.864260 3.963094 5.178133 37 H 6.621978 9.745318 9.770928 5.004974 7.557739 38 H 4.582941 11.781757 11.257388 6.905430 8.589132 39 H 2.675683 14.045636 13.147813 9.024885 9.916987 40 H 2.676306 13.175003 11.220795 8.448578 7.758177 41 H 4.595894 10.705869 8.914685 6.105191 5.945733 42 H 11.092677 5.195692 2.573310 4.785259 6.272274 43 H 11.397099 4.810911 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591435 2.279736 0.000000 39 H 8.314087 4.705928 2.453800 0.000000 40 H 6.590638 6.321162 4.956566 4.303187 0.000000 41 H 4.194735 4.776284 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824377 10.690123 8.997681 43 H 3.227624 6.971419 8.518978 10.597351 9.609544 41 42 43 41 H 0.000000 42 H 6.657685 0.000000 43 H 7.235431 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8720252805 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 = 2863.8378773125 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000002 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 3.22D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3306 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1225 324. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 -0.000000263 -0.000000128 2 9 -0.000000279 -0.000001684 0.000000013 3 9 -0.000001128 0.000001170 0.000000124 4 8 0.000001083 0.000000685 -0.000000107 5 1 0.000001218 0.000000763 -0.000000124 6 7 -0.000000005 0.000002050 -0.000000012 7 7 0.000000929 0.000001409 -0.000000081 8 7 0.000000296 0.000001797 -0.000000027 9 7 0.000000091 -0.000000152 0.000000003 10 7 -0.000000963 -0.000001988 0.000000039 11 6 0.000000677 0.000001616 -0.000000093 12 6 -0.000000251 0.000002106 0.000000009 13 6 0.000000227 0.000001695 -0.000000031 14 6 0.000000405 0.000000859 -0.000000007 15 6 -0.000000325 0.000000246 0.000000028 16 6 0.000000068 -0.000000515 0.000000056 17 6 -0.000000446 -0.000000902 0.000000048 18 6 -0.000001317 -0.000000927 0.000000080 19 6 -0.000001567 -0.000000046 0.000000109 20 6 -0.000001038 0.000000322 0.000000160 21 6 0.000000032 0.000000568 -0.000000062 22 6 0.000000402 0.000000091 -0.000000020 23 6 0.000001187 -0.000000737 -0.000000104 24 6 0.000000500 -0.000000556 -0.000000052 25 6 0.000000175 -0.000000890 0.000000000 26 6 0.000000634 -0.000001227 -0.000000075 27 6 0.000000315 -0.000001622 -0.000000069 28 6 -0.000000396 -0.000001457 -0.000000033 29 6 -0.000000819 -0.000001029 0.000000027 30 6 -0.000000566 -0.000000819 0.000000051 31 6 -0.000000816 -0.000001616 0.000000303 32 1 0.000001046 0.000001442 -0.000000103 33 1 -0.000000738 0.000002380 0.000000048 34 1 0.000000602 -0.000000591 -0.000000044 35 1 -0.000001623 -0.000001356 0.000000129 36 1 -0.000000418 0.000000910 0.000000026 37 1 0.000001644 -0.000001056 -0.000000145 38 1 0.000001205 -0.000001263 -0.000000113 39 1 0.000000663 -0.000001775 -0.000000046 40 1 -0.000001453 -0.000001020 0.000000170 41 1 -0.000000913 -0.000000537 0.000000110 42 1 -0.000000311 0.000001889 0.000000009 43 1 0.000000679 0.000002031 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 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 0.000000209 RMS 0.000000056 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 25 86 DE= 5.46D-12 DEPred=-1.94D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00054 0.00177 0.00379 0.00929 0.01094 Eigenvalues --- 0.01221 0.01496 0.01543 0.01640 0.01809 Eigenvalues --- 0.01872 0.01929 0.01981 0.02050 0.02101 Eigenvalues --- 0.02120 0.02152 0.02165 0.02196 0.02200 Eigenvalues --- 0.02210 0.02215 0.02240 0.02266 0.02417 Eigenvalues --- 0.02477 0.02513 0.02588 0.02604 0.02854 Eigenvalues --- 0.02920 0.03553 0.04982 0.05437 0.05643 Eigenvalues --- 0.05850 0.06079 0.06681 0.07247 0.07576 Eigenvalues --- 0.08169 0.08288 0.09327 0.10150 0.12459 Eigenvalues --- 0.13086 0.14755 0.15691 0.15873 0.15966 Eigenvalues --- 0.16000 0.16008 0.16014 0.16055 0.16186 Eigenvalues --- 0.16639 0.17650 0.18219 0.20210 0.21065 Eigenvalues --- 0.21987 0.22315 0.22827 0.22977 0.23897 Eigenvalues --- 0.24115 0.24397 0.24683 0.24880 0.24998 Eigenvalues --- 0.25023 0.25511 0.26003 0.26831 0.28448 Eigenvalues --- 0.28609 0.29808 0.30682 0.31504 0.32262 Eigenvalues --- 0.32395 0.33279 0.34404 0.34783 0.34978 Eigenvalues --- 0.35056 0.35199 0.35271 0.35349 0.35421 Eigenvalues --- 0.35431 0.35509 0.35576 0.35750 0.35847 Eigenvalues --- 0.35985 0.36197 0.36755 0.40503 0.40669 Eigenvalues --- 0.42159 0.42551 0.44197 0.45860 0.46391 Eigenvalues --- 0.46657 0.47802 0.48289 0.48818 0.49110 Eigenvalues --- 0.50524 0.51256 0.51732 0.52887 0.53590 Eigenvalues --- 0.54537 0.56767 0.57380 0.58269 0.60627 Eigenvalues --- 0.64914 0.68106 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.40131881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11305 0.88695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.160805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726929 5.241227 7.313457 2 9 0 -1.081502 8.017186 3.886891 3 9 0 3.942230 9.708331 4.065608 4 8 0 3.113873 5.632785 4.849596 5 1 0 3.282226 5.418405 3.910334 6 7 0 5.206594 7.486689 0.927445 7 7 0 4.349696 6.049023 2.434257 8 7 0 4.957411 7.084177 3.062053 9 7 0 2.067096 7.504719 8.473853 10 7 0 -0.540273 9.410981 15.373980 11 6 0 4.523236 6.339406 1.157381 12 6 0 5.457250 7.928544 2.149203 13 6 0 4.960820 7.154160 4.513304 14 6 0 3.562569 6.916585 5.053941 15 6 0 2.450202 8.030542 4.955523 16 6 0 1.092331 7.559630 4.617167 17 6 0 0.152967 8.435582 4.211295 18 6 0 0.395515 9.854171 4.353788 19 6 0 1.685218 10.264601 4.333232 20 6 0 2.693363 9.394642 4.472601 21 6 0 3.119375 7.537983 6.306973 22 6 0 2.338092 6.871793 7.369180 23 6 0 1.066696 5.465530 8.879426 24 6 0 1.345887 6.720253 9.346062 25 6 0 0.942435 7.281841 10.649988 26 6 0 0.409285 6.470505 11.659543 27 6 0 0.024203 7.012946 12.874884 28 6 0 0.174670 8.386435 13.099322 29 6 0 0.712837 9.206871 12.101856 30 6 0 1.092310 8.653143 10.889235 31 6 0 -0.220632 8.953025 14.357319 32 1 0 4.143903 5.700319 0.373420 33 1 0 5.982945 8.833408 2.414338 34 1 0 0.856071 6.508060 4.713154 35 1 0 -0.443276 10.491855 4.628088 36 1 0 3.765226 8.310263 6.711900 37 1 0 0.508585 4.673558 9.356818 38 1 0 0.301096 5.402511 11.506880 39 1 0 -0.386301 6.377529 13.651166 40 1 0 0.830027 10.270092 12.277880 41 1 0 1.509442 9.282302 10.112244 42 1 0 5.360589 8.120254 4.807246 43 1 0 5.603781 6.364134 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228249 0.000000 3 F 5.950722 5.303753 0.000000 4 O 2.854390 4.920705 4.232125 0.000000 5 H 3.745875 5.079009 4.343176 0.978015 0.000000 6 N 7.611262 6.969929 4.047515 4.816608 4.108360 7 N 5.598038 5.956654 4.027142 2.744882 1.927687 8 N 5.648620 6.165982 2.987290 2.949657 2.510104 9 N 2.566249 5.587174 5.273012 4.211309 5.162843 10 N 9.354095 11.583989 12.168012 11.763937 12.726639 11 C 6.850007 6.455870 4.488319 4.014731 3.157071 12 C 6.914223 6.766291 3.022505 4.249005 3.759403 13 C 4.685960 6.135704 2.785991 2.416379 2.488794 14 C 3.358841 4.913321 2.985765 1.375218 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933930 16 C 3.612158 2.338420 3.611517 2.802389 3.143262 17 C 4.722782 1.343208 3.999953 4.126749 4.357315 18 C 5.640174 2.402933 3.561391 5.045334 5.310910 19 C 5.841041 3.592330 2.339906 4.874567 5.120048 20 C 5.123994 4.060794 1.350449 3.804013 4.058739 21 C 2.868275 4.871735 3.226641 2.398698 3.203593 22 C 1.742231 5.013171 4.640344 2.912950 3.868764 23 C 1.714200 6.004257 7.031564 4.523101 5.440833 24 C 2.542478 6.113657 6.599454 4.952430 5.915348 25 C 3.988982 7.097643 7.631558 6.409296 7.373598 26 C 4.704868 8.064043 8.979592 7.375090 8.331323 27 C 6.080110 9.111261 10.010962 8.709543 9.670595 28 C 6.765951 9.305009 9.876736 9.180386 10.144142 29 C 6.299483 8.492388 8.675351 8.434118 9.383777 30 C 4.982981 7.359533 7.469762 7.048866 7.997769 31 C 8.196734 10.547357 11.127408 10.608474 11.571648 32 H 7.363194 6.709486 5.453172 4.593656 3.651263 33 H 7.417465 7.262303 2.767074 4.940247 4.603709 34 H 3.020734 2.591208 4.492820 2.425365 2.778146 35 H 6.284114 2.660957 4.490318 6.026021 6.335174 36 H 3.733029 5.617592 2.998130 3.325857 4.055232 37 H 2.445800 6.605174 8.070672 5.293646 6.157277 38 H 4.432134 8.173881 9.336512 7.230779 8.160569 39 H 6.776687 9.925363 11.032377 9.501236 10.452837 40 H 7.123160 8.895966 8.800158 9.049860 9.978375 41 H 4.920448 6.860651 6.531597 6.602169 7.519052 42 H 5.270044 6.508319 2.254719 3.352167 3.524774 43 H 4.698034 6.962085 3.828314 2.595777 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618613 6.149663 0.000000 10 N 15.666262 14.235554 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400824 12 C 1.323162 2.200120 1.340183 7.188461 14.596665 13 C 3.609621 2.432537 1.452941 4.917569 12.381824 14 C 4.478371 2.869665 2.437475 3.778643 11.382379 15 C 4.911098 3.727101 3.281300 3.577975 10.926701 16 C 5.526892 4.202078 4.193242 3.978343 11.036391 17 C 6.101083 5.144518 5.121497 4.764430 11.226643 18 C 6.363276 5.813717 5.491115 5.028821 11.068728 19 C 5.631720 5.336351 4.736902 4.990743 11.295113 20 C 4.746024 4.253405 3.528995 4.469232 11.370872 21 C 5.770479 4.327658 3.756836 2.409102 9.955490 22 C 7.078301 5.392306 5.045521 1.301668 8.877460 23 C 9.190095 7.256636 7.183280 2.307289 7.767120 24 C 9.293309 7.566140 7.257018 1.377054 6.865378 25 C 10.618515 8.979282 8.586958 2.459695 5.389598 26 C 11.799353 10.040438 9.745711 3.737186 4.831677 27 C 13.031612 11.342210 10.983317 4.876917 3.509229 28 C 13.201682 11.689225 11.194519 5.074807 2.595170 29 C 12.166361 10.800983 10.209813 4.230100 3.509806 30 C 10.840904 9.427548 8.869354 2.846604 4.832451 31 C 14.559067 13.095058 12.565339 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147053 33 H 2.151098 3.228110 2.128630 7.336008 14.520271 34 H 5.849476 4.196369 4.458591 4.074650 11.136873 35 H 7.392348 6.893782 6.575117 5.478581 10.800550 36 H 6.017951 4.873710 4.030630 2.576242 9.735529 37 H 10.051832 8.035415 8.076335 3.350232 7.729781 38 H 11.846187 9.955985 9.788992 4.091122 5.632956 39 H 13.942876 12.180174 11.882084 5.839031 3.491938 40 H 12.479345 11.273970 10.588523 4.862946 3.493083 41 H 10.062489 8.801854 8.150180 2.480948 5.648341 42 H 3.934206 3.308017 2.069228 4.966889 12.171360 43 H 4.155956 2.792344 2.085203 5.149377 12.511797 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645782 4.114386 2.695701 1.577323 0.000000 16 C 5.022964 5.027868 3.891067 2.589664 1.476502 17 C 5.728838 5.713556 4.984847 3.826590 2.448514 18 C 6.293542 5.847170 5.306365 4.376055 2.812374 19 C 5.792022 4.945237 4.520712 3.905519 2.442021 20 C 4.865550 3.897011 3.187911 2.689655 1.467348 21 C 5.470439 4.785942 2.599132 1.467190 1.586450 22 C 6.606416 6.172035 3.887732 2.619482 2.679740 23 C 8.505369 8.404719 6.089228 4.792628 4.887780 24 C 8.791762 8.376040 6.050749 4.834721 4.713088 25 C 10.189205 9.647026 7.336390 6.189851 5.938084 26 C 11.279946 10.865284 8.500153 7.333224 7.179342 27 C 12.569599 12.058048 9.711135 8.584665 8.344893 28 C 12.872852 12.166364 9.906839 8.852485 8.463225 29 C 11.938301 11.099499 8.935609 7.939742 7.447970 30 C 10.575141 9.796218 7.606893 6.570272 6.118859 31 C 14.267923 13.502814 11.268895 10.247563 9.817235 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875808 4.062011 4.425210 34 H 5.110779 5.455499 4.160090 2.758290 2.217645 35 H 7.345398 6.894319 6.352766 5.386159 3.812806 36 H 5.942351 4.881276 2.756782 2.175371 2.211875 37 H 9.280260 9.329197 7.031032 5.733475 5.866056 38 H 11.216789 10.978746 8.584370 7.387154 7.378718 39 H 13.423847 12.994148 10.615808 9.476098 9.294751 40 H 12.359432 11.379109 9.330655 8.420101 7.826714 41 H 9.896118 8.990432 6.912968 5.949654 5.389221 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639095 3.741273 4.074196 3.658812 2.644539 22 C 3.098164 4.146378 4.664845 4.599388 3.857610 23 C 4.748975 5.607812 6.339720 6.639392 6.124057 24 C 4.809501 5.543577 5.970549 6.148659 5.720023 25 C 6.041074 6.588714 6.823352 7.024954 6.759422 26 C 7.158758 7.707375 8.051301 8.348533 8.088246 27 C 8.344438 8.780560 8.989967 9.289350 9.132099 28 C 8.571620 8.888190 8.870591 9.091402 9.043264 29 C 7.673200 7.947912 7.781533 7.900369 7.884369 30 C 6.366680 6.747191 6.681322 6.777132 6.654802 31 C 9.926530 10.166077 10.062919 10.287605 10.314749 32 H 5.547838 6.175638 6.866456 6.523642 5.705731 33 H 5.512991 6.113588 6.001899 4.919443 3.920813 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395127 4.393096 3.715364 2.709101 37 H 5.579826 6.384019 7.202905 7.607932 7.135647 38 H 7.262738 7.902343 8.425729 8.775929 8.434520 39 H 9.230214 9.676650 9.956883 10.306522 10.140678 40 H 8.130310 8.300219 7.946888 7.990545 8.072225 41 H 5.773860 6.113768 5.893020 5.864536 5.763667 42 H 4.309113 5.251087 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295531 7.319423 9.048561 9.453965 10.879267 33 H 5.003075 6.456264 8.792580 8.603285 9.779572 34 H 2.953565 3.063195 4.299890 4.663559 5.987670 35 H 4.923058 5.324889 6.754097 6.299632 6.963308 36 H 1.085130 2.130241 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070743 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679158 2.147676 42 H 2.758851 4.154232 6.485963 6.219219 7.372967 43 H 3.082866 4.119966 6.095540 6.159752 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228057 13.598478 12.713156 11.340800 33 H 11.050919 12.175537 12.169829 11.034560 9.786454 34 H 6.960844 8.219534 8.620929 7.867466 6.542260 35 H 8.144905 8.962755 8.750797 7.671049 6.703794 36 H 6.255096 7.325343 7.327828 6.258802 4.971134 37 H 2.922570 4.252546 5.282356 5.303572 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144488 1.083308 42 H 8.613423 9.736011 9.783820 8.717435 7.449347 43 H 8.518317 9.747069 10.032131 9.150810 7.832891 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007350 5.504142 6.080842 0.000000 35 H 9.852690 7.880560 6.996245 4.191200 0.000000 36 H 8.645960 6.865241 4.864257 3.963093 5.178137 37 H 6.621979 9.745317 9.770926 5.004973 7.557744 38 H 4.582941 11.781756 11.257387 6.905429 8.589137 39 H 2.675683 14.045636 13.147811 9.024887 9.916998 40 H 2.676306 13.175005 11.220788 8.448588 7.758208 41 H 4.595894 10.705871 8.914678 6.105202 5.945762 42 H 11.092675 5.195692 2.573310 4.785259 6.272275 43 H 11.397096 4.810910 3.530614 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279734 0.000000 39 H 8.314087 4.705928 2.453800 0.000000 40 H 6.590633 6.321164 4.956566 4.303187 0.000000 41 H 4.194730 4.776286 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824380 10.690124 8.997675 43 H 3.227625 6.971420 8.518981 10.597352 9.609537 41 42 43 41 H 0.000000 42 H 6.657679 0.000000 43 H 7.235424 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8719409093 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 = 2863.8377929431 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3244 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2292 1521. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001321 -0.000000269 -0.000000108 2 9 -0.000000277 -0.000001666 0.000000046 3 9 -0.000001165 0.000001131 0.000000052 4 8 0.000001086 0.000000644 -0.000000114 5 1 0.000001204 0.000000785 -0.000000113 6 7 0.000000086 0.000001991 -0.000000017 7 7 0.000000773 0.000001481 -0.000000082 8 7 0.000000267 0.000001785 -0.000000058 9 7 0.000000056 -0.000000123 -0.000000011 10 7 -0.000001005 -0.000001952 0.000000093 11 6 0.000000664 0.000001634 -0.000000075 12 6 -0.000000175 0.000002086 0.000000023 13 6 0.000000218 0.000001692 0.000000002 14 6 0.000000375 0.000000909 -0.000000074 15 6 -0.000000233 0.000000179 0.000000067 16 6 0.000000027 -0.000000493 -0.000000013 17 6 -0.000000456 -0.000000984 0.000000036 18 6 -0.000001296 -0.000000804 0.000000124 19 6 -0.000001608 -0.000000153 0.000000146 20 6 -0.000000990 0.000000440 0.000000112 21 6 0.000000016 0.000000575 -0.000000025 22 6 0.000000410 0.000000087 -0.000000037 23 6 0.000001205 -0.000000742 -0.000000091 24 6 0.000000488 -0.000000582 -0.000000059 25 6 0.000000186 -0.000000889 -0.000000003 26 6 0.000000671 -0.000001247 -0.000000036 27 6 0.000000365 -0.000001516 -0.000000018 28 6 -0.000000433 -0.000001424 0.000000043 29 6 -0.000000921 -0.000001071 0.000000092 30 6 -0.000000604 -0.000000791 0.000000051 31 6 -0.000000729 -0.000001727 0.000000076 32 1 0.000001034 0.000001452 -0.000000103 33 1 -0.000000703 0.000002363 0.000000047 34 1 0.000000603 -0.000000603 -0.000000061 35 1 -0.000001611 -0.000001369 0.000000197 36 1 -0.000000401 0.000000909 0.000000029 37 1 0.000001650 -0.000001057 -0.000000143 38 1 0.000001257 -0.000001279 -0.000000099 39 1 0.000000712 -0.000001785 -0.000000049 40 1 -0.000001500 -0.000001024 0.000000134 41 1 -0.000000949 -0.000000527 0.000000085 42 1 -0.000000307 0.000001898 0.000000007 43 1 0.000000689 0.000002038 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 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 0.000000133 RMS 0.000000036 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 25 87 DE= 1.27D-11 DEPred=-1.16D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00165 0.00226 0.00261 0.00847 0.01092 Eigenvalues --- 0.01237 0.01455 0.01516 0.01594 0.01809 Eigenvalues --- 0.01875 0.01930 0.01979 0.02039 0.02100 Eigenvalues --- 0.02123 0.02138 0.02152 0.02165 0.02200 Eigenvalues --- 0.02210 0.02217 0.02240 0.02264 0.02430 Eigenvalues --- 0.02492 0.02517 0.02572 0.02618 0.02767 Eigenvalues --- 0.02913 0.03542 0.04904 0.05339 0.05582 Eigenvalues --- 0.05757 0.05969 0.06550 0.07069 0.07485 Eigenvalues --- 0.07993 0.08292 0.09326 0.10390 0.12412 Eigenvalues --- 0.13073 0.14737 0.15532 0.15868 0.15966 Eigenvalues --- 0.16000 0.16007 0.16013 0.16044 0.16182 Eigenvalues --- 0.16640 0.17598 0.18224 0.20224 0.21057 Eigenvalues --- 0.21940 0.22175 0.22840 0.22960 0.23849 Eigenvalues --- 0.24123 0.24363 0.24655 0.24871 0.25001 Eigenvalues --- 0.25030 0.25444 0.25994 0.26837 0.28407 Eigenvalues --- 0.28509 0.29785 0.30531 0.31393 0.31999 Eigenvalues --- 0.32399 0.33244 0.34396 0.34728 0.34977 Eigenvalues --- 0.35039 0.35191 0.35274 0.35362 0.35420 Eigenvalues --- 0.35434 0.35507 0.35573 0.35752 0.35837 Eigenvalues --- 0.35985 0.36200 0.36808 0.40487 0.40778 Eigenvalues --- 0.42121 0.42546 0.43516 0.45865 0.46427 Eigenvalues --- 0.46656 0.47802 0.48413 0.48786 0.49040 Eigenvalues --- 0.50408 0.51283 0.51649 0.52972 0.53419 Eigenvalues --- 0.54498 0.56756 0.57164 0.58357 0.60591 Eigenvalues --- 0.64920 0.68193 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.79787235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61162 0.38838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.007934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726934 5.241225 7.313458 2 9 0 -1.081504 8.017186 3.886900 3 9 0 3.942228 9.708329 4.065604 4 8 0 3.113873 5.632785 4.849595 5 1 0 3.282223 5.418406 3.910333 6 7 0 5.206597 7.486689 0.927444 7 7 0 4.349690 6.049027 2.434254 8 7 0 4.957410 7.084177 3.062051 9 7 0 2.067098 7.504718 8.473853 10 7 0 -0.540281 9.410985 15.373975 11 6 0 4.523232 6.339410 1.157379 12 6 0 5.457254 7.928542 2.149202 13 6 0 4.960820 7.154159 4.513302 14 6 0 3.562570 6.916584 5.053940 15 6 0 2.450203 8.030541 4.955524 16 6 0 1.092331 7.559629 4.617170 17 6 0 0.152966 8.435582 4.211301 18 6 0 0.395515 9.854171 4.353796 19 6 0 1.685218 10.264600 4.333237 20 6 0 2.693363 9.394641 4.472602 21 6 0 3.119377 7.537982 6.306973 22 6 0 2.338095 6.871791 7.369181 23 6 0 1.066700 5.465529 8.879428 24 6 0 1.345890 6.720251 9.346062 25 6 0 0.942436 7.281841 10.649988 26 6 0 0.409285 6.470505 11.659543 27 6 0 0.024201 7.012948 12.874882 28 6 0 0.174667 8.386437 13.099320 29 6 0 0.712835 9.206872 12.101854 30 6 0 1.092310 8.653143 10.889234 31 6 0 -0.220638 8.953028 14.357315 32 1 0 4.143896 5.700326 0.373417 33 1 0 5.982954 8.833403 2.414338 34 1 0 0.856071 6.508059 4.713156 35 1 0 -0.443275 10.491854 4.628101 36 1 0 3.765229 8.310262 6.711900 37 1 0 0.508590 4.673557 9.356820 38 1 0 0.301097 5.402512 11.506880 39 1 0 -0.386304 6.377530 13.651164 40 1 0 0.830024 10.270093 12.277877 41 1 0 1.509443 9.282302 10.112242 42 1 0 5.360589 8.120253 4.807245 43 1 0 5.603781 6.364133 4.909161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228249 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854390 4.920706 4.232125 0.000000 5 H 3.745875 5.079008 4.343174 0.978015 0.000000 6 N 7.611265 6.969938 4.047513 4.816610 4.108362 7 N 5.598038 5.956652 4.027135 2.744882 1.927687 8 N 5.648620 6.165985 2.987288 2.949658 2.510105 9 N 2.566249 5.587169 5.273014 4.211309 5.162843 10 N 9.354095 11.583976 12.168014 11.763937 12.726638 11 C 6.850008 6.455873 4.488313 4.014732 3.157073 12 C 6.914225 6.766300 3.022506 4.249007 3.759405 13 C 4.685959 6.135705 2.785991 2.416379 2.488795 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723340 3.689863 2.415175 2.490164 2.933928 16 C 3.612159 2.338420 3.611517 2.802389 3.143260 17 C 4.722782 1.343208 3.999952 4.126750 4.357314 18 C 5.640173 2.402933 3.561391 5.045334 5.310909 19 C 5.841041 3.592330 2.339906 4.874566 5.120046 20 C 5.123994 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871734 3.226643 2.398699 3.203592 22 C 1.742231 5.013169 4.640346 2.912950 3.868764 23 C 1.714200 6.004254 7.031566 4.523101 5.440833 24 C 2.542478 6.113651 6.599456 4.952430 5.915348 25 C 3.988982 7.097635 7.631560 6.409296 7.373598 26 C 4.704868 8.064034 8.979594 7.375091 8.331323 27 C 6.080110 9.111251 10.010964 8.709544 9.670596 28 C 6.765951 9.304998 9.876738 9.180386 10.144141 29 C 6.299483 8.492377 8.675353 8.434118 9.383776 30 C 4.982981 7.359523 7.469764 7.048866 7.997769 31 C 8.196734 10.547345 11.127410 10.608474 11.571648 32 H 7.363196 6.709487 5.453165 4.593656 3.651264 33 H 7.417468 7.262315 2.767081 4.940249 4.603711 34 H 3.020736 2.591208 4.492819 2.425365 2.778144 35 H 6.284112 2.660957 4.490318 6.026021 6.335172 36 H 3.733029 5.617591 2.998134 3.325857 4.055232 37 H 2.445800 6.605171 8.070674 5.293647 6.157277 38 H 4.432134 8.173873 9.336514 7.230780 8.160570 39 H 6.776687 9.925353 11.032379 9.501237 10.452838 40 H 7.123160 8.895955 8.800160 9.049860 9.978374 41 H 4.920447 6.860642 6.531599 6.602169 7.519051 42 H 5.270044 6.508319 2.254721 3.352167 3.524774 43 H 4.698033 6.962086 3.828315 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149663 0.000000 10 N 15.666263 14.235553 13.682913 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188463 14.596667 13 C 3.609621 2.432537 1.452941 4.917569 12.381825 14 C 4.478372 2.869663 2.437475 3.778644 11.382379 15 C 4.911101 3.727097 3.281300 3.577974 10.926699 16 C 5.526897 4.202075 4.193243 3.978341 11.036386 17 C 6.101090 5.144515 5.121499 4.764426 11.226633 18 C 6.363284 5.813714 5.491117 5.028816 11.068716 19 C 5.631725 5.336347 4.736903 4.990740 11.295105 20 C 4.746027 4.253400 3.528995 4.469231 11.370869 21 C 5.770481 4.327656 3.756836 2.409102 9.955490 22 C 7.078303 5.392305 5.045521 1.301668 8.877460 23 C 9.190097 7.256636 7.183280 2.307289 7.767120 24 C 9.293311 7.566139 7.257018 1.377054 6.865378 25 C 10.618517 8.979281 8.586959 2.459695 5.389598 26 C 11.799356 10.040438 9.745712 3.737186 4.831677 27 C 13.031614 11.342210 10.983318 4.876917 3.509229 28 C 13.201683 11.689223 11.194520 5.074807 2.595170 29 C 12.166362 10.800981 10.209813 4.230100 3.509806 30 C 10.840906 9.427546 8.869354 2.846604 4.832451 31 C 14.559069 13.095057 12.565340 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147051 33 H 2.151098 3.228110 2.128630 7.336011 14.520275 34 H 5.849480 4.196365 4.458592 4.074649 11.136869 35 H 7.392357 6.893780 6.575118 5.478574 10.800533 36 H 6.017953 4.873709 4.030630 2.576243 9.735530 37 H 10.051834 8.035415 8.076336 3.350232 7.729781 38 H 11.846190 9.955985 9.788993 4.091123 5.632956 39 H 13.942878 12.180174 11.882085 5.839031 3.491938 40 H 12.479345 11.273968 10.588523 4.862946 3.493083 41 H 10.062490 8.801851 8.150180 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171362 43 H 4.155955 2.792347 2.085203 5.149378 12.511800 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645781 4.114390 2.695701 1.577322 0.000000 16 C 5.022964 5.027874 3.891067 2.589664 1.476502 17 C 5.728840 5.713564 4.984847 3.826590 2.448514 18 C 6.293543 5.847178 5.306366 4.376055 2.812374 19 C 5.792022 4.945244 4.520712 3.905518 2.442020 20 C 4.865548 3.897015 3.187911 2.689655 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606416 6.172038 3.887732 2.619482 2.679740 23 C 8.505370 8.404721 6.089228 4.792628 4.887779 24 C 8.791762 8.376042 6.050749 4.834721 4.713087 25 C 10.189205 9.647028 7.336390 6.189852 5.938083 26 C 11.279947 10.865286 8.500154 7.333225 7.179340 27 C 12.569599 12.058051 9.711137 8.584665 8.344891 28 C 12.872851 12.166367 9.906840 8.852485 8.463223 29 C 11.938300 11.099501 8.935610 7.939742 7.447968 30 C 10.575140 9.796220 7.606893 6.570272 6.118858 31 C 14.267923 13.502816 11.268897 10.247564 9.817232 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110780 5.455504 4.160091 2.758290 2.217645 35 H 7.345400 6.894328 6.352766 5.386158 3.812806 36 H 5.942351 4.881278 2.756782 2.175371 2.211875 37 H 9.280262 9.329199 7.031032 5.733476 5.866056 38 H 11.216790 10.978749 8.584371 7.387155 7.378717 39 H 13.423847 12.994150 10.615810 9.476099 9.294750 40 H 12.359431 11.379111 9.330656 8.420100 7.826712 41 H 9.896117 8.990433 6.912968 5.949654 5.389219 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658810 2.644539 22 C 3.098163 4.146376 4.664842 4.599386 3.857610 23 C 4.748975 5.607810 6.339717 6.639390 6.124057 24 C 4.809498 5.543573 5.970543 6.148656 5.720023 25 C 6.041070 6.588707 6.823345 7.024949 6.759420 26 C 7.158754 7.707368 8.051293 8.348528 8.088245 27 C 8.344434 8.780552 8.989957 9.289344 9.132097 28 C 8.571615 8.888181 8.870581 9.091395 9.043261 29 C 7.673195 7.947903 7.781522 7.900362 7.884366 30 C 6.366676 6.747183 6.681313 6.777125 6.654799 31 C 9.926524 10.166068 10.062907 10.287597 10.314746 32 H 5.547837 6.175638 6.866456 6.523640 5.705728 33 H 5.513000 6.113599 6.001912 4.919455 3.920822 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393095 3.715362 2.709101 37 H 5.579826 6.384016 7.202902 7.607930 7.135647 38 H 7.262735 7.902337 8.425723 8.775924 8.434519 39 H 9.230210 9.676642 9.956873 10.306516 10.140676 40 H 8.130304 8.300209 7.946876 7.990537 8.072221 41 H 5.773856 6.113761 5.893011 5.864530 5.763665 42 H 4.309113 5.251087 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727399 6.620207 5.705432 4.229644 32 H 6.295530 7.319423 9.048562 9.453965 10.879266 33 H 5.003079 6.456267 8.792583 8.603289 9.779575 34 H 2.953565 3.063195 4.299890 4.663558 5.987668 35 H 4.923055 5.324885 6.754092 6.299624 6.963297 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865127 5.070743 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679158 2.147676 42 H 2.758850 4.154232 6.485963 6.219219 7.372968 43 H 3.082866 4.119966 6.095540 6.159753 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912898 13.228057 13.598477 12.713154 11.340798 33 H 11.050923 12.175540 12.169833 11.034564 9.786458 34 H 6.960842 8.219531 8.620926 7.867462 6.542257 35 H 8.144893 8.962741 8.750782 7.671033 6.703780 36 H 6.255096 7.325344 7.327828 6.258803 4.971134 37 H 2.922570 4.252546 5.282356 5.303572 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613424 9.736013 9.783821 8.717436 7.449347 43 H 8.518319 9.747071 10.032134 9.150812 7.832893 31 32 33 34 35 31 C 0.000000 32 H 15.005953 0.000000 33 H 13.458587 4.166973 0.000000 34 H 10.007346 5.504141 6.080849 0.000000 35 H 9.852673 7.880560 6.996259 4.191200 0.000000 36 H 8.645962 6.865240 4.864260 3.963094 5.178134 37 H 6.621979 9.745318 9.770929 5.004973 7.557739 38 H 4.582941 11.781757 11.257391 6.905427 8.589127 39 H 2.675683 14.045636 13.147815 9.024884 9.916984 40 H 2.676306 13.175002 11.220791 8.448584 7.758192 41 H 4.595894 10.705868 8.914682 6.105199 5.945749 42 H 11.092676 5.195692 2.573310 4.785259 6.272275 43 H 11.397098 4.810912 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591438 2.279734 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590634 6.321164 4.956566 4.303187 0.000000 41 H 4.194730 4.776286 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824381 10.690125 8.997676 43 H 3.227625 6.971420 8.518983 10.597355 9.609540 41 42 43 41 H 0.000000 42 H 6.657679 0.000000 43 H 7.235425 1.775805 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): 0.3258604 0.0643690 0.0619615 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 2863.8720278736 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 = 2863.8378799054 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.77D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2672 605. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001309 -0.000000258 -0.000000130 2 9 -0.000000237 -0.000001676 0.000000011 3 9 -0.000001139 0.000001164 0.000000133 4 8 0.000001083 0.000000653 -0.000000090 5 1 0.000001223 0.000000772 -0.000000122 6 7 -0.000000001 0.000002044 0.000000022 7 7 0.000000939 0.000001363 -0.000000100 8 7 0.000000269 0.000001806 -0.000000036 9 7 0.000000053 -0.000000124 -0.000000007 10 7 -0.000000983 -0.000001941 0.000000175 11 6 0.000000712 0.000001602 -0.000000072 12 6 -0.000000271 0.000002144 -0.000000027 13 6 0.000000220 0.000001688 -0.000000014 14 6 0.000000378 0.000000880 -0.000000031 15 6 -0.000000255 0.000000269 0.000000042 16 6 -0.000000003 -0.000000497 0.000000024 17 6 -0.000000497 -0.000000937 0.000000053 18 6 -0.000001239 -0.000000878 0.000000120 19 6 -0.000001530 -0.000000186 0.000000129 20 6 -0.000001115 0.000000449 0.000000087 21 6 0.000000052 0.000000542 -0.000000018 22 6 0.000000394 0.000000078 -0.000000040 23 6 0.000001175 -0.000000718 -0.000000121 24 6 0.000000514 -0.000000598 -0.000000051 25 6 0.000000172 -0.000000881 -0.000000018 26 6 0.000000613 -0.000001234 -0.000000024 27 6 0.000000350 -0.000001411 0.000000003 28 6 -0.000000438 -0.000001406 0.000000133 29 6 -0.000000919 -0.000001138 0.000000169 30 6 -0.000000584 -0.000000770 0.000000071 31 6 -0.000000692 -0.000001810 -0.000000152 32 1 0.000001057 0.000001437 -0.000000102 33 1 -0.000000744 0.000002388 0.000000048 34 1 0.000000596 -0.000000629 -0.000000046 35 1 -0.000001637 -0.000001342 0.000000129 36 1 -0.000000402 0.000000908 0.000000023 37 1 0.000001648 -0.000001052 -0.000000143 38 1 0.000001241 -0.000001290 -0.000000114 39 1 0.000000713 -0.000001778 -0.000000071 40 1 -0.000001471 -0.000001039 0.000000135 41 1 -0.000000934 -0.000000533 0.000000082 42 1 -0.000000303 0.000001908 0.000000014 43 1 0.000000684 0.000002034 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000202 RMS 0.000000049 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 25 88 DE= -6.37D-12 DEPred=-4.01D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 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 --- 0.00090 0.00171 0.00385 0.00931 0.01095 Eigenvalues --- 0.01227 0.01499 0.01536 0.01625 0.01809 Eigenvalues --- 0.01875 0.01927 0.01981 0.02042 0.02100 Eigenvalues --- 0.02118 0.02152 0.02165 0.02196 0.02200 Eigenvalues --- 0.02210 0.02215 0.02238 0.02266 0.02419 Eigenvalues --- 0.02477 0.02509 0.02583 0.02601 0.02822 Eigenvalues --- 0.02951 0.03543 0.04899 0.05330 0.05619 Eigenvalues --- 0.05838 0.06046 0.06671 0.07222 0.07534 Eigenvalues --- 0.08028 0.08273 0.09309 0.10093 0.12465 Eigenvalues --- 0.13053 0.14727 0.15699 0.15871 0.15966 Eigenvalues --- 0.16000 0.16008 0.16012 0.16052 0.16194 Eigenvalues --- 0.16635 0.17668 0.18244 0.20215 0.21078 Eigenvalues --- 0.21984 0.22248 0.22853 0.22992 0.23908 Eigenvalues --- 0.24105 0.24388 0.24657 0.24878 0.25001 Eigenvalues --- 0.25044 0.25463 0.25999 0.26765 0.28501 Eigenvalues --- 0.28610 0.29774 0.30603 0.31542 0.32276 Eigenvalues --- 0.32362 0.33284 0.34397 0.34779 0.34978 Eigenvalues --- 0.35057 0.35194 0.35277 0.35360 0.35423 Eigenvalues --- 0.35434 0.35511 0.35577 0.35752 0.35849 Eigenvalues --- 0.35985 0.36206 0.36801 0.40469 0.40781 Eigenvalues --- 0.42137 0.42551 0.44102 0.45862 0.46440 Eigenvalues --- 0.46641 0.47804 0.48191 0.48801 0.49132 Eigenvalues --- 0.50428 0.51339 0.51684 0.52917 0.53604 Eigenvalues --- 0.54484 0.56760 0.57362 0.58258 0.60684 Eigenvalues --- 0.64925 0.68132 1.28465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.54868942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57065 0.42935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.205347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726924 5.241229 7.313455 2 9 0 -1.081503 8.017190 3.886887 3 9 0 3.942230 9.708332 4.065607 4 8 0 3.113871 5.632787 4.849595 5 1 0 3.282227 5.418405 3.910334 6 7 0 5.206596 7.486686 0.927446 7 7 0 4.349703 6.049018 2.434259 8 7 0 4.957412 7.084175 3.062055 9 7 0 2.067093 7.504720 8.473852 10 7 0 -0.540265 9.410978 15.373984 11 6 0 4.523243 6.339400 1.157384 12 6 0 5.457248 7.928544 2.149204 13 6 0 4.960819 7.154160 4.513305 14 6 0 3.562568 6.916586 5.053940 15 6 0 2.450201 8.030543 4.955522 16 6 0 1.092330 7.559632 4.617164 17 6 0 0.152967 8.435585 4.211292 18 6 0 0.395515 9.854174 4.353787 19 6 0 1.685219 10.264603 4.333232 20 6 0 2.693363 9.394643 4.472601 21 6 0 3.119373 7.537984 6.306972 22 6 0 2.338089 6.871794 7.369179 23 6 0 1.066692 5.465532 8.879425 24 6 0 1.345884 6.720253 9.346061 25 6 0 0.942434 7.281841 10.649988 26 6 0 0.409288 6.470503 11.659544 27 6 0 0.024208 7.012945 12.874886 28 6 0 0.174672 8.386433 13.099324 29 6 0 0.712835 9.206871 12.101857 30 6 0 1.092306 8.653143 10.889234 31 6 0 -0.220627 8.953023 14.357322 32 1 0 4.143914 5.700310 0.373423 33 1 0 5.982938 8.833411 2.414338 34 1 0 0.856069 6.508062 4.713150 35 1 0 -0.443276 10.491858 4.628088 36 1 0 3.765223 8.310264 6.711900 37 1 0 0.508581 4.673560 9.356816 38 1 0 0.301102 5.402510 11.506882 39 1 0 -0.386292 6.377526 13.651169 40 1 0 0.830023 10.270092 12.277880 41 1 0 1.509435 9.282304 10.112242 42 1 0 5.360587 8.120255 4.807247 43 1 0 5.603779 6.364135 4.909167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228249 0.000000 3 F 5.950723 5.303753 0.000000 4 O 2.854390 4.920706 4.232125 0.000000 5 H 3.745876 5.079012 4.343177 0.978015 0.000000 6 N 7.611261 6.969929 4.047516 4.816606 4.108358 7 N 5.598039 5.956662 4.027147 2.744882 1.927687 8 N 5.648620 6.165984 2.987292 2.949656 2.510103 9 N 2.566249 5.587175 5.273013 4.211309 5.162844 10 N 9.354095 11.583997 12.168014 11.763937 12.726639 11 C 6.850007 6.455877 4.488323 4.014730 3.157070 12 C 6.914221 6.766288 3.022503 4.249003 3.759401 13 C 4.685960 6.135704 2.785991 2.416379 2.488793 14 C 3.358841 4.913322 2.985765 1.375219 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933931 16 C 3.612158 2.338420 3.611517 2.802390 3.143264 17 C 4.722782 1.343208 3.999953 4.126750 4.357318 18 C 5.640173 2.402933 3.561391 5.045334 5.310913 19 C 5.841040 3.592330 2.339906 4.874566 5.120050 20 C 5.123994 4.060794 1.350449 3.804014 4.058741 21 C 2.868275 4.871735 3.226642 2.398698 3.203593 22 C 1.742231 5.013172 4.640345 2.912950 3.868765 23 C 1.714200 6.004259 7.031565 4.523101 5.440834 24 C 2.542478 6.113659 6.599455 4.952430 5.915349 25 C 3.988982 7.097646 7.631559 6.409296 7.373598 26 C 4.704868 8.064049 8.979593 7.375090 8.331323 27 C 6.080110 9.111269 10.010964 8.709543 9.670596 28 C 6.765951 9.305015 9.876738 9.180386 10.144142 29 C 6.299483 8.492391 8.675353 8.434118 9.383778 30 C 4.982981 7.359534 7.469764 7.048867 7.997770 31 C 8.196733 10.547364 11.127410 10.608474 11.571649 32 H 7.363195 6.709497 5.453177 4.593655 3.651263 33 H 7.417464 7.262296 2.767068 4.940245 4.603706 34 H 3.020735 2.591208 4.492819 2.425365 2.778148 35 H 6.284112 2.660957 4.490318 6.026021 6.335176 36 H 3.733029 5.617592 2.998131 3.325857 4.055232 37 H 2.445800 6.605176 8.070673 5.293647 6.157278 38 H 4.432134 8.173889 9.336513 7.230779 8.160569 39 H 6.776687 9.925373 11.032378 9.501236 10.452837 40 H 7.123160 8.895968 8.800161 9.049860 9.978376 41 H 4.920447 6.860649 6.531599 6.602170 7.519054 42 H 5.270045 6.508318 2.254718 3.352167 3.524773 43 H 4.698034 6.962086 3.828314 2.595778 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618615 6.149663 0.000000 10 N 15.666262 14.235556 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188460 14.596663 13 C 3.609621 2.432537 1.452941 4.917568 12.381821 14 C 4.478370 2.869667 2.437475 3.778643 11.382378 15 C 4.911098 3.727106 3.281301 3.577976 10.926703 16 C 5.526891 4.202084 4.193243 3.978345 11.036396 17 C 6.101084 5.144526 5.121499 4.764432 11.226649 18 C 6.363278 5.813726 5.491118 5.028822 11.068733 19 C 5.631723 5.336360 4.736904 4.990743 11.295117 20 C 4.746026 4.253412 3.528998 4.469233 11.370874 21 C 5.770479 4.327660 3.756836 2.409101 9.955489 22 C 7.078301 5.392308 5.045521 1.301668 8.877459 23 C 9.190094 7.256637 7.183279 2.307289 7.767120 24 C 9.293309 7.566141 7.257018 1.377054 6.865378 25 C 10.618515 8.979284 8.586958 2.459695 5.389597 26 C 11.799353 10.040439 9.745710 3.737186 4.831677 27 C 13.031611 11.342211 10.983316 4.876917 3.509229 28 C 13.201682 11.689226 11.194519 5.074807 2.595170 29 C 12.166362 10.800986 10.209813 4.230100 3.509806 30 C 10.840905 9.427551 8.869355 2.846604 4.832451 31 C 14.559068 13.095060 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147056 33 H 2.151098 3.228110 2.128630 7.336005 14.520268 34 H 5.849474 4.196373 4.458591 4.074652 11.136878 35 H 7.392352 6.893792 6.575119 5.478580 10.800555 36 H 6.017952 4.873712 4.030630 2.576242 9.735528 37 H 10.051831 8.035416 8.076335 3.350232 7.729781 38 H 11.846186 9.955984 9.788990 4.091122 5.632956 39 H 13.942875 12.180174 11.882082 5.839030 3.491938 40 H 12.479346 11.273974 10.588524 4.862946 3.493083 41 H 10.062491 8.801857 8.150182 2.480949 5.648341 42 H 3.934206 3.308017 2.069228 4.966889 12.171358 43 H 4.155956 2.792342 2.085203 5.149375 12.511792 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645786 4.114384 2.695701 1.577323 0.000000 16 C 5.022969 5.027866 3.891067 2.589664 1.476502 17 C 5.728845 5.713554 4.984847 3.826590 2.448514 18 C 6.293550 5.847168 5.306366 4.376055 2.812374 19 C 5.792030 4.945236 4.520712 3.905519 2.442020 20 C 4.865556 3.897009 3.187911 2.689655 1.467348 21 C 5.470440 4.785941 2.599132 1.467190 1.586450 22 C 6.606417 6.172034 3.887732 2.619482 2.679740 23 C 8.505370 8.404718 6.089228 4.792628 4.887780 24 C 8.791763 8.376038 6.050748 4.834721 4.713089 25 C 10.189206 9.647025 7.336389 6.189851 5.938085 26 C 11.279947 10.865282 8.500151 7.333224 7.179343 27 C 12.569600 12.058047 9.711133 8.584664 8.344895 28 C 12.872854 12.166363 9.906837 8.852485 8.463227 29 C 11.938303 11.099498 8.935609 7.939742 7.447972 30 C 10.575144 9.796218 7.606893 6.570273 6.118861 31 C 14.267926 13.502813 11.268893 10.247563 9.817237 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062008 4.425205 34 H 5.110781 5.455496 4.160090 2.758290 2.217645 35 H 7.345407 6.894318 6.352766 5.386158 3.812806 36 H 5.942353 4.881276 2.756782 2.175371 2.211875 37 H 9.280261 9.329196 7.031032 5.733476 5.866057 38 H 11.216789 10.978744 8.584367 7.387153 7.378719 39 H 13.423847 12.994145 10.615805 9.476098 9.294754 40 H 12.359436 11.379109 9.330655 8.420101 7.826716 41 H 9.896121 8.990432 6.912969 5.949655 5.389222 42 H 4.146576 2.666700 1.086073 2.177740 2.915541 43 H 3.904363 3.175884 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074195 3.658811 2.644539 22 C 3.098164 4.146378 4.664844 4.599387 3.857610 23 C 4.748977 5.607813 6.339720 6.639392 6.124057 24 C 4.809502 5.543578 5.970549 6.148659 5.720024 25 C 6.041076 6.588716 6.823354 7.024955 6.759423 26 C 7.158762 7.707380 8.051305 8.348535 8.088248 27 C 8.344443 8.780566 8.989971 9.289353 9.132101 28 C 8.571624 8.888194 8.870595 9.091405 9.043265 29 C 7.673202 7.947914 7.781534 7.900370 7.884370 30 C 6.366682 6.747192 6.681322 6.777132 6.654803 31 C 9.926534 10.166082 10.062923 10.287607 10.314751 32 H 5.547845 6.175648 6.866468 6.523652 5.705739 33 H 5.512985 6.113581 6.001893 4.919437 3.920808 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393096 3.715363 2.709101 37 H 5.579828 6.384020 7.202906 7.607932 7.135648 38 H 7.262742 7.902348 8.425734 8.775931 8.434521 39 H 9.230220 9.676657 9.956888 10.306526 10.140680 40 H 8.130311 8.300220 7.946888 7.990545 8.072226 41 H 5.773860 6.113767 5.893018 5.864535 5.763667 42 H 4.309113 5.251086 5.278640 4.281501 2.974919 43 H 4.676287 5.872758 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400614 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295533 7.319425 9.048562 9.453967 10.879269 33 H 5.003073 6.456262 8.792578 8.603283 9.779569 34 H 2.953566 3.063197 4.299893 4.663562 5.987674 35 H 4.923056 5.324887 6.754096 6.299631 6.963309 36 H 1.085130 2.130241 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737449 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953940 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744546 4.035295 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219218 7.372967 43 H 3.082865 4.119965 6.095539 6.159750 7.451668 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598482 12.713160 11.340804 33 H 11.050916 12.175534 12.169826 11.034558 9.786452 34 H 6.960849 8.219540 8.620934 7.867469 6.542263 35 H 8.144908 8.962759 8.750800 7.671049 6.703792 36 H 6.255094 7.325341 7.327827 6.258802 4.971134 37 H 2.922571 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736009 9.783819 8.717435 7.449347 43 H 8.518313 9.747064 10.032127 9.150807 7.832890 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007355 5.504146 6.080836 0.000000 35 H 9.852694 7.880572 6.996239 4.191200 0.000000 36 H 8.645959 6.865243 4.864256 3.963094 5.178135 37 H 6.621979 9.745318 9.770924 5.004976 7.557743 38 H 4.582941 11.781757 11.257384 6.905434 8.589142 39 H 2.675683 14.045638 13.147807 9.024893 9.917004 40 H 2.676306 13.175009 11.220786 8.448591 7.758207 41 H 4.595894 10.705875 8.914677 6.105203 5.945758 42 H 11.092673 5.195692 2.573310 4.785259 6.272274 43 H 11.397091 4.810909 3.530616 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591435 2.279736 0.000000 39 H 8.314085 4.705929 2.453800 0.000000 40 H 6.590634 6.321163 4.956566 4.303187 0.000000 41 H 4.194731 4.776285 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824377 10.690121 8.997676 43 H 3.227623 6.971419 8.518976 10.597346 9.609536 41 42 43 41 H 0.000000 42 H 6.657681 0.000000 43 H 7.235424 1.775805 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): 0.3258601 0.0643690 0.0619615 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 2863.8717476337 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 = 2863.8375996730 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000014 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 3.66D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001324 -0.000000271 -0.000000117 2 9 -0.000000260 -0.000001667 0.000000055 3 9 -0.000001208 0.000001171 0.000000075 4 8 0.000001104 0.000000660 -0.000000109 5 1 0.000001203 0.000000768 -0.000000121 6 7 0.000000087 0.000001974 -0.000000039 7 7 0.000000722 0.000001575 -0.000000093 8 7 0.000000269 0.000001750 -0.000000001 9 7 0.000000047 -0.000000149 0.000000001 10 7 -0.000001007 -0.000001971 0.000000029 11 6 0.000000637 0.000001645 -0.000000083 12 6 -0.000000109 0.000002015 0.000000021 13 6 0.000000251 0.000001697 -0.000000021 14 6 0.000000335 0.000000858 -0.000000059 15 6 -0.000000223 0.000000265 0.000000030 16 6 0.000000014 -0.000000468 -0.000000019 17 6 -0.000000477 -0.000001020 0.000000039 18 6 -0.000001270 -0.000000854 0.000000149 19 6 -0.000001490 -0.000000131 0.000000141 20 6 -0.000001052 0.000000410 0.000000066 21 6 0.000000011 0.000000583 -0.000000011 22 6 0.000000435 0.000000072 -0.000000023 23 6 0.000001226 -0.000000699 -0.000000097 24 6 0.000000484 -0.000000584 -0.000000021 25 6 0.000000205 -0.000000871 -0.000000003 26 6 0.000000661 -0.000001211 -0.000000092 27 6 0.000000309 -0.000001576 -0.000000064 28 6 -0.000000418 -0.000001468 -0.000000026 29 6 -0.000000834 -0.000001050 0.000000037 30 6 -0.000000564 -0.000000862 0.000000045 31 6 -0.000000784 -0.000001630 0.000000303 32 1 0.000001005 0.000001467 -0.000000112 33 1 -0.000000682 0.000002369 0.000000057 34 1 0.000000595 -0.000000630 -0.000000049 35 1 -0.000001644 -0.000001348 0.000000175 36 1 -0.000000408 0.000000914 0.000000046 37 1 0.000001633 -0.000001056 -0.000000143 38 1 0.000001219 -0.000001280 -0.000000117 39 1 0.000000662 -0.000001773 -0.000000047 40 1 -0.000001476 -0.000001015 0.000000162 41 1 -0.000000915 -0.000000536 0.000000103 42 1 -0.000000311 0.000001900 0.000000017 43 1 0.000000692 0.000002027 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 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 0.000000257 RMS 0.000000064 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 25 89 DE= 1.23D-11 DEPred=-8.21D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 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 --- 0.00090 0.00202 0.00264 0.00912 0.01097 Eigenvalues --- 0.01233 0.01498 0.01523 0.01618 0.01811 Eigenvalues --- 0.01875 0.01938 0.01984 0.02048 0.02101 Eigenvalues --- 0.02128 0.02152 0.02167 0.02175 0.02200 Eigenvalues --- 0.02210 0.02224 0.02243 0.02266 0.02431 Eigenvalues --- 0.02507 0.02522 0.02574 0.02641 0.02828 Eigenvalues --- 0.02905 0.03552 0.04991 0.05445 0.05593 Eigenvalues --- 0.05823 0.06004 0.06609 0.07171 0.07511 Eigenvalues --- 0.08097 0.08274 0.09338 0.10299 0.12431 Eigenvalues --- 0.13042 0.14873 0.15635 0.15869 0.15967 Eigenvalues --- 0.16000 0.16007 0.16014 0.16048 0.16192 Eigenvalues --- 0.16663 0.17649 0.18248 0.20315 0.21079 Eigenvalues --- 0.21971 0.22235 0.22883 0.22967 0.23872 Eigenvalues --- 0.24145 0.24384 0.24658 0.24874 0.25002 Eigenvalues --- 0.25030 0.25461 0.25999 0.26830 0.28478 Eigenvalues --- 0.28518 0.29767 0.30631 0.31573 0.32194 Eigenvalues --- 0.32451 0.33263 0.34397 0.34776 0.34980 Eigenvalues --- 0.35047 0.35195 0.35270 0.35354 0.35422 Eigenvalues --- 0.35432 0.35512 0.35577 0.35754 0.35843 Eigenvalues --- 0.35985 0.36198 0.36850 0.40527 0.41162 Eigenvalues --- 0.42178 0.42552 0.44232 0.45867 0.46403 Eigenvalues --- 0.46656 0.47799 0.48401 0.48824 0.49066 Eigenvalues --- 0.50433 0.51268 0.51711 0.53027 0.53507 Eigenvalues --- 0.54510 0.56752 0.57293 0.58342 0.60638 Eigenvalues --- 0.64952 0.68257 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.60799360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13142 0.86858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 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 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 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 0.000310 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.054753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726881 5.241250 7.313441 2 9 0 -1.081502 8.017126 3.886807 3 9 0 3.942203 9.708344 4.065608 4 8 0 3.113885 5.632792 4.849609 5 1 0 3.282253 5.418404 3.910352 6 7 0 5.206611 7.486695 0.927465 7 7 0 4.349737 6.049019 2.434281 8 7 0 4.957424 7.084191 3.062075 9 7 0 2.067079 7.504729 8.473855 10 7 0 -0.540186 9.410960 15.374028 11 6 0 4.523278 6.339398 1.157405 12 6 0 5.457249 7.928563 2.149222 13 6 0 4.960817 7.154186 4.513324 14 6 0 3.562563 6.916598 5.053948 15 6 0 2.450182 8.030540 4.955507 16 6 0 1.092323 7.559607 4.617130 17 6 0 0.152955 8.435543 4.211231 18 6 0 0.395480 9.854137 4.353716 19 6 0 1.685178 10.264584 4.333183 20 6 0 2.693332 9.394640 4.472578 21 6 0 3.119344 7.538002 6.306968 22 6 0 2.338062 6.871809 7.369175 23 6 0 1.066656 5.465549 8.879415 24 6 0 1.345866 6.720263 9.346061 25 6 0 0.942432 7.281845 10.649996 26 6 0 0.409224 6.470516 11.659527 27 6 0 0.024165 7.012952 12.874878 28 6 0 0.174711 8.386426 13.099351 29 6 0 0.712935 9.206854 12.101908 30 6 0 1.092385 8.653132 10.889277 31 6 0 -0.220566 8.953009 14.357358 32 1 0 4.143964 5.700296 0.373446 33 1 0 5.982921 8.833441 2.414354 34 1 0 0.856075 6.508035 4.713120 35 1 0 -0.443326 10.491810 4.627994 36 1 0 3.765179 8.310294 6.711898 37 1 0 0.508542 4.673577 9.356803 38 1 0 0.300970 5.402534 11.506838 39 1 0 -0.386385 6.377540 13.651141 40 1 0 0.830187 10.270063 12.277958 41 1 0 1.509560 9.282286 10.112304 42 1 0 5.360570 8.120287 4.807264 43 1 0 5.603783 6.364171 4.909198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228224 0.000000 3 F 5.950714 5.303753 0.000000 4 O 2.854392 4.920702 4.232127 0.000000 5 H 3.745875 5.079003 4.343181 0.978015 0.000000 6 N 7.611257 6.969894 4.047517 4.816604 4.108357 7 N 5.598041 5.956646 4.027154 2.744883 1.927689 8 N 5.648624 6.165970 2.987296 2.949657 2.510103 9 N 2.566249 5.587229 5.273012 4.211307 5.162844 10 N 9.354097 11.584129 12.168016 11.763936 12.726642 11 C 6.850003 6.455847 4.488329 4.014730 3.157070 12 C 6.914221 6.766262 3.022502 4.249002 3.759400 13 C 4.685970 6.135699 2.785991 2.416379 2.488793 14 C 3.358844 4.913321 2.985764 1.375218 1.905511 15 C 3.723326 3.689863 2.415175 2.490164 2.933930 16 C 3.612138 2.338420 3.611518 2.802388 3.143259 17 C 4.722759 1.343208 3.999954 4.126747 4.357311 18 C 5.640153 2.402933 3.561391 5.045333 5.310909 19 C 5.841024 3.592330 2.339906 4.874566 5.120048 20 C 5.123980 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871739 3.226636 2.398698 3.203592 22 C 1.742231 5.013188 4.640340 2.912949 3.868764 23 C 1.714200 6.004270 7.031558 4.523102 5.440834 24 C 2.542478 6.113707 6.599453 4.952430 5.915350 25 C 3.988983 7.097723 7.631559 6.409295 7.373600 26 C 4.704868 8.064084 8.979592 7.375090 8.331324 27 C 6.080111 9.111327 10.010964 8.709543 9.670597 28 C 6.765953 9.305128 9.876739 9.180386 10.144144 29 C 6.299486 8.492546 8.675355 8.434117 9.383781 30 C 4.982984 7.359679 7.469765 7.048865 7.997773 31 C 8.196736 10.547489 11.127412 10.608473 11.571651 32 H 7.363188 6.709464 5.453184 4.593654 3.651262 33 H 7.417464 7.262270 2.767061 4.940243 4.603705 34 H 3.020714 2.591207 4.492821 2.425363 2.778141 35 H 6.284092 2.660956 4.490318 6.026021 6.335172 36 H 3.733034 5.617597 2.998121 3.325857 4.055232 37 H 2.445799 6.605181 8.070666 5.293647 6.157278 38 H 4.432134 8.173872 9.336513 7.230781 8.160569 39 H 6.776687 9.925404 11.032378 9.501236 10.452837 40 H 7.123163 8.896162 8.800163 9.049858 9.978379 41 H 4.920451 6.860834 6.531601 6.602168 7.519058 42 H 5.270055 6.508316 2.254716 3.352167 3.524773 43 H 4.698053 6.962081 3.828313 2.595777 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186473 1.354617 0.000000 9 N 8.173432 6.618615 6.149660 0.000000 10 N 15.666259 14.235556 13.682901 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400829 12 C 1.323162 2.200120 1.340183 7.188454 14.596651 13 C 3.609621 2.432536 1.452941 4.917560 12.381799 14 C 4.478366 2.869667 2.437475 3.778642 11.382374 15 C 4.911088 3.727105 3.281300 3.577992 10.926731 16 C 5.526871 4.202077 4.193236 3.978379 11.036461 17 C 6.101055 5.144514 5.121488 4.764478 11.226750 18 C 6.363250 5.813716 5.491108 5.028868 11.068837 19 C 5.631702 5.336355 4.736899 4.990773 11.295184 20 C 4.746015 4.253412 3.528996 4.469248 11.370906 21 C 5.770474 4.327660 3.756836 2.409101 9.955486 22 C 7.078297 5.392309 5.045520 1.301668 8.877459 23 C 9.190091 7.256639 7.183281 2.307288 7.767124 24 C 9.293306 7.566142 7.257016 1.377054 6.865379 25 C 10.618512 8.979285 8.586954 2.459695 5.389598 26 C 11.799352 10.040442 9.745713 3.737190 4.831677 27 C 13.031610 11.342213 10.983316 4.876919 3.509229 28 C 13.201679 11.689227 11.194511 5.074806 2.595169 29 C 12.166358 10.800984 10.209798 4.230096 3.509806 30 C 10.840901 9.427550 8.869341 2.846598 4.832451 31 C 14.559064 13.095060 12.565329 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147066 33 H 2.151098 3.228110 2.128630 7.335997 14.520248 34 H 5.849455 4.196364 4.458584 4.074685 11.136942 35 H 7.392322 6.893781 6.575110 5.478635 10.800688 36 H 6.017949 4.873713 4.030632 2.576232 9.735509 37 H 10.051827 8.035417 8.076337 3.350232 7.729788 38 H 11.846188 9.955990 9.789002 4.091130 5.632955 39 H 13.942874 12.180177 11.882086 5.839034 3.491938 40 H 12.479340 11.273971 10.588502 4.862939 3.493083 41 H 10.062485 8.801855 8.150161 2.480938 5.648341 42 H 3.934207 3.308018 2.069229 4.966879 12.171330 43 H 4.155959 2.792340 2.085203 5.149362 12.511752 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612664 1.517839 0.000000 15 C 4.645779 4.114375 2.695702 1.577324 0.000000 16 C 5.022953 5.027850 3.891065 2.589664 1.476502 17 C 5.728822 5.713531 4.984843 3.826590 2.448514 18 C 6.293529 5.847147 5.306364 4.376056 2.812375 19 C 5.792017 4.945219 4.520711 3.905519 2.442021 20 C 4.865550 3.896999 3.187911 2.689655 1.467348 21 C 5.470437 4.785937 2.599133 1.467190 1.586449 22 C 6.606414 6.172031 3.887732 2.619482 2.679743 23 C 8.505368 8.404716 6.089231 4.792629 4.887779 24 C 8.791763 8.376035 6.050744 4.834721 4.713100 25 C 10.189207 9.647019 7.336379 6.189850 5.938103 26 C 11.279947 10.865283 8.500154 7.333227 7.179351 27 C 12.569601 12.058045 9.711130 8.584666 8.344908 28 C 12.872856 12.166354 9.906819 8.852482 8.463251 29 C 11.938307 11.099483 8.935578 7.939735 7.448007 30 C 10.575147 9.796204 7.606864 6.570266 6.118894 31 C 14.267928 13.502802 11.268873 10.247559 9.817263 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875808 4.062004 4.425196 34 H 5.110766 5.455481 4.160088 2.758290 2.217645 35 H 7.345384 6.894297 6.352766 5.386160 3.812807 36 H 5.942351 4.881274 2.756785 2.175371 2.211875 37 H 9.280258 9.329194 7.031035 5.733477 5.866053 38 H 11.216789 10.978753 8.584386 7.387162 7.378717 39 H 13.423847 12.994147 10.615810 9.476101 9.294761 40 H 12.359440 11.379087 9.330613 8.420091 7.826758 41 H 9.896126 8.990411 6.912927 5.949644 5.389267 42 H 4.146576 2.666701 1.086073 2.177740 2.915543 43 H 3.904363 3.175887 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639098 3.741277 4.074200 3.658812 2.644537 22 C 3.098175 4.146392 4.664858 4.599394 3.857611 23 C 4.748980 5.607820 6.339726 6.639392 6.124054 24 C 4.809530 5.543617 5.970586 6.148682 5.720034 25 C 6.041117 6.588777 6.823414 7.024993 6.759441 26 C 7.158779 7.707406 8.051332 8.348553 8.088256 27 C 8.344471 8.780610 8.990017 9.289382 9.132115 28 C 8.571681 8.888282 8.870684 9.091462 9.043293 29 C 7.673283 7.948036 7.781660 7.900452 7.884409 30 C 6.366760 6.747308 6.681441 6.777208 6.654839 31 C 9.926596 10.166178 10.063021 10.287671 10.314781 32 H 5.547828 6.175623 6.866445 6.523639 5.705733 33 H 5.512969 6.113559 6.001870 4.919418 3.920795 34 H 1.082050 2.112240 3.396722 3.865673 3.430141 35 H 3.310008 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395131 4.393101 3.715365 2.709098 37 H 5.579827 6.384022 7.202906 7.607929 7.135642 38 H 7.262732 7.902336 8.425725 8.775926 8.434519 39 H 9.230234 9.676681 9.956914 10.306543 10.140688 40 H 8.130411 8.300373 7.947049 7.990651 8.072275 41 H 5.773964 6.113920 5.893176 5.864639 5.763718 42 H 4.309113 5.251085 5.278642 4.281503 2.974920 43 H 4.676285 5.872755 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295530 7.319422 9.048560 9.453967 10.879273 33 H 5.003068 6.456257 8.792575 8.603277 9.779560 34 H 2.953569 3.063208 4.299899 4.663590 5.987715 35 H 4.923063 5.324904 6.754105 6.299677 6.963384 36 H 1.085130 2.130239 4.480260 3.914089 4.953203 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737444 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953928 6.157758 5.889769 4.632821 3.404748 41 H 4.484921 3.744540 4.035302 2.679158 2.147676 42 H 2.758852 4.154232 6.485966 6.219212 7.372954 43 H 3.082868 4.119965 6.095545 6.159741 7.451650 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228061 13.598489 12.713172 11.340815 33 H 11.050916 12.175530 12.169811 11.034533 9.786429 34 H 6.960866 8.219568 8.620990 7.867548 6.542339 35 H 8.144944 8.962817 8.750914 7.671209 6.703940 36 H 6.255098 7.325340 7.327810 6.258772 4.971103 37 H 2.922566 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736006 9.783797 8.717396 7.449310 43 H 8.518316 9.747057 10.032096 9.150755 7.832841 31 32 33 34 35 31 C 0.000000 32 H 15.005967 0.000000 33 H 13.458562 4.166973 0.000000 34 H 10.007416 5.504128 6.080822 0.000000 35 H 9.852820 7.880546 6.996216 4.191200 0.000000 36 H 8.645941 6.865241 4.864252 3.963097 5.178144 37 H 6.621985 9.745314 9.770921 5.004978 7.557746 38 H 4.582940 11.781752 11.257396 6.905423 8.589133 39 H 2.675683 14.045636 13.147809 9.024907 9.917038 40 H 2.676306 13.175025 11.220751 8.448687 7.758412 41 H 4.595894 10.705891 8.914643 6.105301 5.945954 42 H 11.092647 5.195693 2.573311 4.785259 6.272278 43 H 11.397055 4.810908 3.530621 4.753932 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591454 2.279718 0.000000 39 H 8.314091 4.705924 2.453799 0.000000 40 H 6.590591 6.321175 4.956565 4.303186 0.000000 41 H 4.194681 4.776297 4.296265 4.955353 2.475340 42 H 2.491788 7.491348 8.824400 10.690127 8.997621 43 H 3.227629 6.971426 8.519004 10.597351 9.609466 41 42 43 41 H 0.000000 42 H 6.657626 0.000000 43 H 7.235356 1.775805 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): 0.3258587 0.0643687 0.0619615 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 2863.8708110466 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 = 2863.8366631087 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000015 -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 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001292 -0.000000170 -0.000000129 2 9 -0.000000338 -0.000001720 0.000000009 3 9 -0.000001296 0.000001091 0.000000130 4 8 0.000001103 0.000000627 -0.000000065 5 1 0.000001237 0.000000747 -0.000000163 6 7 0.000000110 0.000001927 -0.000000030 7 7 0.000000801 0.000001459 -0.000000095 8 7 0.000000109 0.000001807 -0.000000148 9 7 0.000000006 -0.000000202 -0.000000087 10 7 -0.000000988 -0.000002010 -0.000000050 11 6 0.000000600 0.000001585 -0.000000018 12 6 -0.000000113 0.000002153 0.000000224 13 6 0.000000243 0.000001634 0.000000089 14 6 0.000000250 0.000000991 -0.000000153 15 6 -0.000000247 0.000000393 -0.000000036 16 6 0.000000051 -0.000000495 0.000000003 17 6 -0.000000372 -0.000000877 0.000000058 18 6 -0.000001324 -0.000001090 0.000000178 19 6 -0.000001457 -0.000000056 0.000000107 20 6 -0.000000992 0.000000452 0.000000014 21 6 0.000000133 0.000000338 0.000000222 22 6 0.000000478 0.000000173 -0.000000115 23 6 0.000001243 -0.000000731 -0.000000025 24 6 0.000000435 -0.000000573 -0.000000044 25 6 0.000000185 -0.000000872 0.000000038 26 6 0.000000677 -0.000001206 -0.000000095 27 6 0.000000352 -0.000001563 -0.000000068 28 6 -0.000000399 -0.000001544 -0.000000118 29 6 -0.000000855 -0.000001043 0.000000003 30 6 -0.000000612 -0.000000855 0.000000027 31 6 -0.000000803 -0.000001540 0.000000474 32 1 0.000001046 0.000001461 -0.000000136 33 1 -0.000000716 0.000002422 0.000000013 34 1 0.000000583 -0.000000614 -0.000000051 35 1 -0.000001630 -0.000001290 0.000000195 36 1 -0.000000357 0.000000919 -0.000000043 37 1 0.000001624 -0.000001085 -0.000000113 38 1 0.000001277 -0.000001316 -0.000000106 39 1 0.000000702 -0.000001799 -0.000000022 40 1 -0.000001513 -0.000000988 0.000000143 41 1 -0.000000954 -0.000000516 0.000000090 42 1 -0.000000302 0.000001931 -0.000000010 43 1 0.000000731 0.000002045 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 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 0.000000277 RMS 0.000000048 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 25 90 DE= 1.64D-11 DEPred=-6.05D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 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 --- 0.00145 0.00183 0.00262 0.00922 0.01086 Eigenvalues --- 0.01228 0.01471 0.01524 0.01603 0.01808 Eigenvalues --- 0.01878 0.01939 0.01980 0.02050 0.02100 Eigenvalues --- 0.02120 0.02152 0.02165 0.02175 0.02200 Eigenvalues --- 0.02211 0.02224 0.02238 0.02265 0.02429 Eigenvalues --- 0.02501 0.02514 0.02587 0.02615 0.02792 Eigenvalues --- 0.02952 0.03544 0.04983 0.05337 0.05607 Eigenvalues --- 0.05808 0.05988 0.06617 0.07110 0.07496 Eigenvalues --- 0.08118 0.08263 0.09305 0.10089 0.12441 Eigenvalues --- 0.12996 0.14808 0.15654 0.15874 0.15966 Eigenvalues --- 0.16000 0.16008 0.16013 0.16049 0.16200 Eigenvalues --- 0.16663 0.17682 0.18242 0.20256 0.21068 Eigenvalues --- 0.21944 0.22175 0.22855 0.22987 0.23886 Eigenvalues --- 0.24123 0.24359 0.24682 0.24872 0.25002 Eigenvalues --- 0.25037 0.25486 0.25995 0.26848 0.28545 Eigenvalues --- 0.28613 0.29846 0.30483 0.31582 0.32093 Eigenvalues --- 0.32380 0.33279 0.34407 0.34717 0.34977 Eigenvalues --- 0.35057 0.35194 0.35276 0.35362 0.35419 Eigenvalues --- 0.35433 0.35514 0.35576 0.35752 0.35850 Eigenvalues --- 0.35985 0.36196 0.36950 0.40521 0.40734 Eigenvalues --- 0.42163 0.42547 0.43577 0.45864 0.46425 Eigenvalues --- 0.46662 0.47807 0.48322 0.48759 0.49066 Eigenvalues --- 0.50424 0.51367 0.51684 0.53021 0.53569 Eigenvalues --- 0.54488 0.56765 0.57317 0.58348 0.60685 Eigenvalues --- 0.64988 0.68151 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.24930062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45489306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79018 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 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0.00000 0.00000 -0.23612 D60 -2.57335 -0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49001 0.00000 0.00000 0.00000 0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79404 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05164 0.00000 0.00000 0.00006 0.00006 -0.05158 D76 3.07310 0.00000 0.00000 0.00005 0.00005 3.07316 D77 1.28485 0.00000 0.00000 0.00005 0.00005 1.28491 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000428 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-3.654688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726948 5.241217 7.313463 2 9 0 -1.081503 8.017211 3.886925 3 9 0 3.942240 9.708326 4.065608 4 8 0 3.113867 5.632783 4.849590 5 1 0 3.282214 5.418406 3.910326 6 7 0 5.206591 7.486685 0.927438 7 7 0 4.349681 6.049025 2.434247 8 7 0 4.957406 7.084171 3.062045 9 7 0 2.067101 7.504716 8.473852 10 7 0 -0.540304 9.410989 15.373962 11 6 0 4.523222 6.339409 1.157372 12 6 0 5.457253 7.928535 2.149197 13 6 0 4.960820 7.154150 4.513296 14 6 0 3.562571 6.916579 5.053937 15 6 0 2.450210 8.030543 4.955530 16 6 0 1.092333 7.559640 4.617182 17 6 0 0.152972 8.435599 4.211321 18 6 0 0.395528 9.854186 4.353818 19 6 0 1.685234 10.264608 4.333253 20 6 0 2.693375 9.394643 4.472611 21 6 0 3.119387 7.537975 6.306974 22 6 0 2.338103 6.871786 7.369182 23 6 0 1.066710 5.465523 8.879430 24 6 0 1.345894 6.720248 9.346062 25 6 0 0.942435 7.281840 10.649984 26 6 0 0.409310 6.470500 11.659550 27 6 0 0.024221 7.012944 12.874887 28 6 0 0.174654 8.386438 13.099311 29 6 0 0.712797 9.206879 12.101835 30 6 0 1.092278 8.653147 10.889217 31 6 0 -0.220656 8.953031 14.357304 32 1 0 4.143882 5.700327 0.373410 33 1 0 5.982957 8.833394 2.414332 34 1 0 0.856068 6.508071 4.713167 35 1 0 -0.443257 10.491873 4.628128 36 1 0 3.765245 8.310250 6.711902 37 1 0 0.508601 4.673551 9.356824 38 1 0 0.301149 5.402502 11.506898 39 1 0 -0.386263 6.377524 13.651178 40 1 0 0.829961 10.270103 12.277847 41 1 0 1.509391 9.282310 10.112218 42 1 0 5.360595 8.120241 4.807239 43 1 0 5.603779 6.364120 4.909151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228259 0.000000 3 F 5.950726 5.303752 0.000000 4 O 2.854389 4.920706 4.232125 0.000000 5 H 3.745876 5.079011 4.343174 0.978015 0.000000 6 N 7.611265 6.969946 4.047516 4.816609 4.108361 7 N 5.598038 5.956659 4.027137 2.744881 1.927686 8 N 5.648618 6.165988 2.987289 2.949657 2.510104 9 N 2.566249 5.587151 5.273013 4.211309 5.162844 10 N 9.354094 11.583935 12.168011 11.763938 12.726638 11 C 6.850009 6.455882 4.488316 4.014732 3.157072 12 C 6.914224 6.766305 3.022508 4.249006 3.759404 13 C 4.685955 6.135705 2.785992 2.416379 2.488794 14 C 3.358840 4.913321 2.985766 1.375218 1.905510 15 C 3.723344 3.689863 2.415175 2.490164 2.933930 16 C 3.612167 2.338420 3.611517 2.802390 3.143263 17 C 4.722791 1.343208 3.999953 4.126750 4.357316 18 C 5.640182 2.402933 3.561390 5.045334 5.310911 19 C 5.841048 3.592330 2.339906 4.874567 5.120048 20 C 5.123999 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871733 3.226645 2.398699 3.203593 22 C 1.742231 5.013164 4.640347 2.912951 3.868765 23 C 1.714200 6.004252 7.031567 4.523101 5.440834 24 C 2.542478 6.113636 6.599455 4.952431 5.915349 25 C 3.988982 7.097610 7.631558 6.409297 7.373598 26 C 4.704867 8.064027 8.979592 7.375090 8.331323 27 C 6.080110 9.111237 10.010962 8.709544 9.670596 28 C 6.765950 9.304962 9.876735 9.180387 10.144141 29 C 6.299482 8.492324 8.675350 8.434119 9.383775 30 C 4.982980 7.359473 7.469761 7.048867 7.997768 31 C 8.196733 10.547306 11.127407 10.608475 11.571648 32 H 7.363198 6.709499 5.453168 4.593656 3.651264 33 H 7.417467 7.262318 2.767082 4.940249 4.603710 34 H 3.020742 2.591208 4.492819 2.425365 2.778148 35 H 6.284122 2.660957 4.490318 6.026021 6.335175 36 H 3.733027 5.617591 2.998136 3.325857 4.055232 37 H 2.445800 6.605171 8.070676 5.293647 6.157278 38 H 4.432134 8.173886 9.336512 7.230779 8.160570 39 H 6.776687 9.925350 11.032377 9.501237 10.452838 40 H 7.123159 8.895887 8.800157 9.049861 9.978373 41 H 4.920446 6.860574 6.531595 6.602170 7.519050 42 H 5.270040 6.508319 2.254720 3.352167 3.524774 43 H 4.698026 6.962087 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149664 0.000000 10 N 15.666264 14.235554 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400823 12 C 1.323162 2.200120 1.340183 7.188464 14.596670 13 C 3.609621 2.432537 1.452941 4.917572 12.381832 14 C 4.478373 2.869664 2.437475 3.778644 11.382380 15 C 4.911105 3.727100 3.281301 3.577968 10.926689 16 C 5.526903 4.202080 4.193245 3.978328 11.036364 17 C 6.101098 5.144521 5.121502 4.764411 11.226602 18 C 6.363291 5.813719 5.491119 5.028802 11.068685 19 C 5.631731 5.336352 4.736905 4.990730 11.295085 20 C 4.746032 4.253404 3.528997 4.469226 11.370858 21 C 5.770482 4.327657 3.756836 2.409102 9.955491 22 C 7.078304 5.392306 5.045521 1.301667 8.877460 23 C 9.190098 7.256635 7.183279 2.307289 7.767119 24 C 9.293311 7.566139 7.257018 1.377054 6.865378 25 C 10.618517 8.979282 8.586960 2.459695 5.389597 26 C 11.799355 10.040437 9.745709 3.737184 4.831677 27 C 13.031613 11.342209 10.983317 4.876916 3.509229 28 C 13.201684 11.689224 11.194522 5.074807 2.595170 29 C 12.166364 10.800982 10.209818 4.230101 3.509807 30 C 10.840907 9.427548 8.869359 2.846606 4.832451 31 C 14.559070 13.095058 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147049 33 H 2.151098 3.228110 2.128630 7.336013 14.520281 34 H 5.849486 4.196371 4.458595 4.074635 11.136846 35 H 7.392364 6.893785 6.575120 5.478558 10.800495 36 H 6.017953 4.873709 4.030629 2.576247 9.735537 37 H 10.051835 8.035415 8.076335 3.350232 7.729778 38 H 11.846187 9.955982 9.788987 4.091119 5.632957 39 H 13.942877 12.180173 11.882082 5.839029 3.491938 40 H 12.479348 11.273970 10.588531 4.862948 3.493083 41 H 10.062492 8.801853 8.150188 2.480952 5.648342 42 H 3.934205 3.308017 2.069228 4.966892 12.171371 43 H 4.155954 2.792346 2.085203 5.149383 12.511813 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645785 4.114392 2.695701 1.577323 0.000000 16 C 5.022971 5.027878 3.891067 2.589663 1.476502 17 C 5.728848 5.713569 4.984848 3.826590 2.448514 18 C 6.293550 5.847182 5.306366 4.376055 2.812374 19 C 5.792028 4.945247 4.520712 3.905519 2.442020 20 C 4.865553 3.897018 3.187911 2.689655 1.467348 21 C 5.470440 4.785945 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887732 2.619482 2.679739 23 C 8.505371 8.404721 6.089227 4.792628 4.887780 24 C 8.791762 8.376043 6.050751 4.834721 4.713083 25 C 10.189205 9.647030 7.336394 6.189852 5.938076 26 C 11.279946 10.865285 8.500151 7.333223 7.179337 27 C 12.569599 12.058050 9.711136 8.584664 8.344887 28 C 12.872851 12.166369 9.906845 8.852486 8.463214 29 C 11.938299 11.099506 8.935621 7.939744 7.447955 30 C 10.575139 9.796225 7.606904 6.570275 6.118844 31 C 14.267922 13.502819 11.268903 10.247565 9.817223 32 H 1.080241 3.137399 4.463143 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062014 4.425218 34 H 5.110787 5.455508 4.160091 2.758290 2.217646 35 H 7.345408 6.894332 6.352766 5.386158 3.812806 36 H 5.942352 4.881278 2.756780 2.175371 2.211875 37 H 9.280263 9.329200 7.031031 5.733475 5.866057 38 H 11.216790 10.978743 8.584362 7.387151 7.378718 39 H 13.423847 12.994148 10.615806 9.476097 9.294748 40 H 12.359430 11.379119 9.330672 8.420104 7.826696 41 H 9.896116 8.990441 6.912985 5.949658 5.389201 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658811 2.644540 22 C 3.098159 4.146372 4.664839 4.599385 3.857610 23 C 4.748973 5.607808 6.339717 6.639391 6.124058 24 C 4.809488 5.543560 5.970533 6.148649 5.720019 25 C 6.041055 6.588688 6.823327 7.024937 6.759414 26 C 7.158750 7.707363 8.051288 8.348524 8.088242 27 C 8.344425 8.780541 8.989947 9.289337 9.132093 28 C 8.571596 8.888153 8.870554 9.091377 9.043251 29 C 7.673166 7.947861 7.781480 7.900334 7.884352 30 C 6.366647 6.747142 6.681272 6.777099 6.654785 31 C 9.926503 10.166038 10.062878 10.287577 10.314735 32 H 5.547845 6.175648 6.866465 6.523647 5.705733 33 H 5.513002 6.113602 6.001914 4.919457 3.920824 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477891 4.395126 4.393096 3.715364 2.709103 37 H 5.579826 6.384017 7.202904 7.607933 7.135649 38 H 7.262741 7.902346 8.425731 8.775929 8.434520 39 H 9.230207 9.676639 9.956871 10.306514 10.140674 40 H 8.130268 8.300155 7.946821 7.990500 8.072203 41 H 5.773816 6.113704 5.892954 5.864492 5.763645 42 H 4.309112 5.251086 5.278640 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209118 4.270231 2.794428 29 C 6.492867 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400060 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295532 7.319425 9.048564 9.453965 10.879266 33 H 5.003079 6.456268 8.792583 8.603290 9.779577 34 H 2.953563 3.063189 4.299886 4.663546 5.987652 35 H 4.923055 5.324882 6.754093 6.299612 6.963276 36 H 1.085130 2.130241 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288236 4.840317 2.737451 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953943 6.157764 5.889761 4.632821 3.404748 41 H 4.484938 3.744547 4.035293 2.679157 2.147676 42 H 2.758849 4.154232 6.485963 6.219221 7.372972 43 H 3.082864 4.119966 6.095539 6.159756 7.451678 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912898 13.228057 13.598475 12.713150 11.340795 33 H 11.050921 12.175540 12.169837 11.034572 9.786465 34 H 6.960836 8.219521 8.620905 7.867432 6.542228 35 H 8.144889 8.962729 8.750749 7.670982 6.703732 36 H 6.255094 7.325343 7.327834 6.258815 4.971147 37 H 2.922572 4.252546 5.282354 5.303568 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613421 9.736012 9.783829 8.717450 7.449361 43 H 8.518317 9.747071 10.032144 9.150830 7.832911 31 32 33 34 35 31 C 0.000000 32 H 15.005951 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007324 5.504150 6.080852 0.000000 35 H 9.852637 7.880569 6.996261 4.191200 0.000000 36 H 8.645968 6.865241 4.864260 3.963092 5.178135 37 H 6.621976 9.745320 9.770929 5.004972 7.557742 38 H 4.582942 11.781759 11.257384 6.905432 8.589139 39 H 2.675683 14.045637 13.147812 9.024880 9.916983 40 H 2.676306 13.174998 11.220803 8.448548 7.758123 41 H 4.595894 10.705864 8.914693 6.105160 5.945681 42 H 11.092684 5.195692 2.573310 4.785259 6.272273 43 H 11.397110 4.810911 3.530610 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591429 2.279742 0.000000 39 H 8.314085 4.705930 2.453801 0.000000 40 H 6.590650 6.321159 4.956566 4.303187 0.000000 41 H 4.194750 4.776281 4.296264 4.955353 2.475341 42 H 2.491783 7.491344 8.824370 10.690121 8.997696 43 H 3.227622 6.971418 8.518971 10.597350 9.609565 41 42 43 41 H 0.000000 42 H 6.657700 0.000000 43 H 7.235451 1.775805 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): 0.3258608 0.0643691 0.0619615 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 2863.8722930924 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 = 2863.8381451186 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000011 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2853. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1867 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2791 1349. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001275 -0.000000318 -0.000000112 2 9 -0.000000215 -0.000001656 0.000000051 3 9 -0.000001244 0.000001102 0.000000102 4 8 0.000001028 0.000000586 -0.000000226 5 1 0.000001196 0.000000804 -0.000000016 6 7 0.000000059 0.000002064 -0.000000112 7 7 0.000000852 0.000001504 -0.000000069 8 7 0.000000348 0.000001762 -0.000000084 9 7 0.000000101 -0.000000081 0.000000077 10 7 -0.000001029 -0.000001902 0.000000204 11 6 0.000000681 0.000001605 -0.000000046 12 6 -0.000000284 0.000002070 0.000000025 13 6 0.000000252 0.000001698 -0.000000086 14 6 0.000000531 0.000000936 0.000000000 15 6 -0.000000239 0.000000136 0.000000044 16 6 -0.000000012 -0.000000446 0.000000007 17 6 -0.000000596 -0.000001051 0.000000023 18 6 -0.000001335 -0.000000717 0.000000095 19 6 -0.000001452 -0.000000262 0.000000128 20 6 -0.000000909 0.000000533 0.000000124 21 6 -0.000000077 0.000000659 -0.000000011 22 6 0.000000428 0.000000031 -0.000000060 23 6 0.000001199 -0.000000703 -0.000000131 24 6 0.000000494 -0.000000615 -0.000000024 25 6 0.000000203 -0.000000845 -0.000000060 26 6 0.000000637 -0.000001266 -0.000000030 27 6 0.000000318 -0.000001482 0.000000046 28 6 -0.000000453 -0.000001405 0.000000090 29 6 -0.000000908 -0.000001049 0.000000155 30 6 -0.000000568 -0.000000822 0.000000063 31 6 -0.000000659 -0.000001843 -0.000000148 32 1 0.000001039 0.000001445 -0.000000086 33 1 -0.000000715 0.000002351 0.000000077 34 1 0.000000608 -0.000000650 -0.000000067 35 1 -0.000001637 -0.000001371 0.000000171 36 1 -0.000000440 0.000000926 0.000000037 37 1 0.000001671 -0.000001044 -0.000000175 38 1 0.000001200 -0.000001249 -0.000000102 39 1 0.000000692 -0.000001765 -0.000000095 40 1 -0.000001455 -0.000001057 0.000000141 41 1 -0.000000927 -0.000000535 0.000000109 42 1 -0.000000304 0.000001876 0.000000027 43 1 0.000000644 0.000002046 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 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 0.000000150 RMS 0.000000037 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 25 91 DE= -2.77D-11 DEPred=-3.65D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 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 --- 0.00105 0.00178 0.00302 0.00916 0.01093 Eigenvalues --- 0.01221 0.01509 0.01531 0.01625 0.01810 Eigenvalues --- 0.01875 0.01938 0.01978 0.02045 0.02101 Eigenvalues --- 0.02122 0.02152 0.02165 0.02182 0.02200 Eigenvalues --- 0.02211 0.02217 0.02241 0.02266 0.02433 Eigenvalues --- 0.02497 0.02513 0.02580 0.02620 0.02837 Eigenvalues --- 0.02932 0.03540 0.04961 0.05397 0.05621 Eigenvalues --- 0.05834 0.06022 0.06662 0.07209 0.07523 Eigenvalues --- 0.08048 0.08270 0.09312 0.10185 0.12403 Eigenvalues --- 0.13038 0.14777 0.15687 0.15867 0.15966 Eigenvalues --- 0.16000 0.16008 0.16013 0.16046 0.16195 Eigenvalues --- 0.16648 0.17668 0.18280 0.20288 0.21076 Eigenvalues --- 0.21985 0.22259 0.22856 0.22960 0.23905 Eigenvalues --- 0.24133 0.24393 0.24662 0.24866 0.24998 Eigenvalues --- 0.25024 0.25556 0.26001 0.26767 0.28490 Eigenvalues --- 0.28669 0.29769 0.30635 0.31574 0.32285 Eigenvalues --- 0.32375 0.33277 0.34389 0.34787 0.34980 Eigenvalues --- 0.35052 0.35194 0.35274 0.35356 0.35424 Eigenvalues --- 0.35434 0.35518 0.35579 0.35757 0.35848 Eigenvalues --- 0.35985 0.36217 0.36797 0.40448 0.40895 Eigenvalues --- 0.42153 0.42551 0.44105 0.45865 0.46424 Eigenvalues --- 0.46646 0.47794 0.48275 0.48772 0.49077 Eigenvalues --- 0.50446 0.51243 0.51718 0.52993 0.53587 Eigenvalues --- 0.54563 0.56757 0.57386 0.58355 0.60598 Eigenvalues --- 0.64913 0.68142 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.78064265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51385 0.48615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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3.06522 D55 -2.55057 0.00000 -0.00000 0.00001 0.00000 -2.55057 D56 0.49383 -0.00000 -0.00000 0.00000 0.00000 0.49383 D57 1.17527 0.00000 -0.00001 0.00001 0.00000 1.17528 D58 -2.06351 -0.00000 -0.00000 0.00001 0.00000 -2.06351 D59 -0.23612 -0.00000 -0.00000 0.00000 0.00000 -0.23612 D60 -2.57334 -0.00000 -0.00000 0.00000 0.00000 -2.57334 D61 2.28090 -0.00000 0.00000 -0.00000 0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 -0.00000 0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 -0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 -0.00000 -0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 -0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 -0.00000 0.00000 0.00000 0.48318 D70 -2.49001 -0.00000 -0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 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0.02181 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D94 -0.00640 -0.00000 0.00000 -0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.232579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726919 5.241232 7.313453 2 9 0 -1.081507 8.017170 3.886882 3 9 0 3.942218 9.708333 4.065597 4 8 0 3.113877 5.632787 4.849598 5 1 0 3.282231 5.418406 3.910337 6 7 0 5.206609 7.486688 0.927449 7 7 0 4.349702 6.049027 2.434260 8 7 0 4.957415 7.084181 3.062057 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540254 9.410978 15.373989 11 6 0 4.523248 6.339406 1.157385 12 6 0 5.457259 7.928545 2.149207 13 6 0 4.960818 7.154168 4.513307 14 6 0 3.562567 6.916588 5.053941 15 6 0 2.450197 8.030540 4.955518 16 6 0 1.092327 7.559623 4.617159 17 6 0 0.152961 8.435571 4.211287 18 6 0 0.395503 9.854162 4.353782 19 6 0 1.685204 10.264595 4.333226 20 6 0 2.693353 9.394641 4.472594 21 6 0 3.119368 7.537987 6.306971 22 6 0 2.338086 6.871796 7.369178 23 6 0 1.066688 5.465535 8.879423 24 6 0 1.345883 6.720255 9.346061 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409268 6.470508 11.659538 27 6 0 0.024191 7.012949 12.874880 28 6 0 0.174679 8.386434 13.099328 29 6 0 0.712863 9.206868 12.101868 30 6 0 1.092331 8.653140 10.889245 31 6 0 -0.220618 8.953023 14.357326 32 1 0 4.143918 5.700317 0.373424 33 1 0 5.982954 8.833409 2.414342 34 1 0 0.856071 6.508052 4.713145 35 1 0 -0.443290 10.491842 4.628084 36 1 0 3.765215 8.310271 6.711898 37 1 0 0.508576 4.673563 9.356814 38 1 0 0.301062 5.402518 11.506868 39 1 0 -0.386326 6.377533 13.651157 40 1 0 0.830069 10.270085 12.277898 41 1 0 1.509475 9.282298 10.112259 42 1 0 5.360582 8.120264 4.807249 43 1 0 5.603782 6.364146 4.909171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228238 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745875 5.079009 4.343174 0.978015 0.000000 6 N 7.611265 6.969939 4.047513 4.816610 4.108362 7 N 5.598039 5.956654 4.027136 2.744882 1.927688 8 N 5.648622 6.165985 2.987288 2.949658 2.510105 9 N 2.566249 5.587181 5.273018 4.211309 5.162844 10 N 9.354096 11.584010 12.168020 11.763937 12.726639 11 C 6.850008 6.455875 4.488313 4.014732 3.157073 12 C 6.914226 6.766301 3.022506 4.249007 3.759405 13 C 4.685962 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723335 3.689864 2.415176 2.490163 2.933928 16 C 3.612152 2.338420 3.611516 2.802390 3.143260 17 C 4.722772 1.343208 3.999952 4.126750 4.357314 18 C 5.640163 2.402934 3.561390 5.045334 5.310911 19 C 5.841033 3.592329 2.339906 4.874566 5.120046 20 C 5.123990 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013171 4.640348 2.912950 3.868764 23 C 1.714200 6.004253 7.031567 4.523101 5.440834 24 C 2.542478 6.113661 6.599459 4.952431 5.915349 25 C 3.988982 7.097652 7.631564 6.409296 7.373598 26 C 4.704868 8.064041 8.979598 7.375091 8.331323 27 C 6.080110 9.111264 10.010969 8.709544 9.670596 28 C 6.765951 9.305026 9.876743 9.180386 10.144142 29 C 6.299484 8.492416 8.675359 8.434118 9.383777 30 C 4.982982 7.359559 7.469770 7.048866 7.997770 31 C 8.196734 10.547377 11.127416 10.608474 11.571649 32 H 7.363195 6.709490 5.453165 4.593656 3.651264 33 H 7.417469 7.262315 2.767081 4.940249 4.603711 34 H 3.020729 2.591208 4.492818 2.425365 2.778143 35 H 6.284100 2.660958 4.490318 6.026020 6.335173 36 H 3.733031 5.617592 2.998136 3.325857 4.055232 37 H 2.445800 6.605167 8.070675 5.293647 6.157278 38 H 4.432134 8.173866 9.336518 7.230781 8.160570 39 H 6.776687 9.925359 11.032383 9.501237 10.452837 40 H 7.123161 8.896005 8.800167 9.049859 9.978375 41 H 4.920448 6.860689 6.531605 6.602169 7.519053 42 H 5.270047 6.508319 2.254721 3.352167 3.524775 43 H 4.698039 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149662 0.000000 10 N 15.666265 14.235553 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596665 13 C 3.609621 2.432537 1.452941 4.917566 12.381817 14 C 4.478372 2.869664 2.437475 3.778643 11.382378 15 C 4.911102 3.727098 3.281300 3.577979 10.926708 16 C 5.526897 4.202075 4.193243 3.978350 11.036405 17 C 6.101093 5.144517 5.121500 4.764436 11.226659 18 C 6.363288 5.813717 5.491119 5.028824 11.068741 19 C 5.631729 5.336350 4.736904 4.990745 11.295122 20 C 4.746029 4.253402 3.528996 4.469236 11.370880 21 C 5.770482 4.327656 3.756836 2.409101 9.955489 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190098 7.256636 7.183281 2.307288 7.767121 24 C 9.293312 7.566139 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586958 2.459695 5.389598 26 C 11.799357 10.040439 9.745712 3.737187 4.831677 27 C 13.031615 11.342210 10.983317 4.876918 3.509229 28 C 13.201685 11.689224 11.194517 5.074807 2.595170 29 C 12.166364 10.800981 10.209809 4.230099 3.509806 30 C 10.840907 9.427547 8.869350 2.846602 4.832451 31 C 14.559070 13.095057 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336010 14.520271 34 H 5.849478 4.196364 4.458591 4.074659 11.136889 35 H 7.392362 6.893783 6.575120 5.478581 10.800562 36 H 6.017953 4.873709 4.030630 2.576240 9.735524 37 H 10.051835 8.035416 8.076337 3.350232 7.729783 38 H 11.846191 9.955986 9.788996 4.091125 5.632956 39 H 13.942879 12.180174 11.882085 5.839032 3.491938 40 H 12.479347 11.273968 10.588517 4.862944 3.493083 41 H 10.062492 8.801851 8.150175 2.480945 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171353 43 H 4.155954 2.792347 2.085203 5.149372 12.511786 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645782 4.114390 2.695700 1.577322 0.000000 16 C 5.022965 5.027874 3.891067 2.589664 1.476503 17 C 5.728842 5.713565 4.984848 3.826590 2.448515 18 C 6.293547 5.847181 5.306366 4.376055 2.812374 19 C 5.792025 4.945246 4.520711 3.905518 2.442020 20 C 4.865550 3.897016 3.187911 2.689654 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586449 22 C 6.606417 6.172038 3.887732 2.619482 2.679741 23 C 8.505371 8.404721 6.089229 4.792629 4.887779 24 C 8.791764 8.376042 6.050748 4.834722 4.713091 25 C 10.189207 9.647028 7.336387 6.189851 5.938088 26 C 11.279948 10.865287 8.500153 7.333225 7.179343 27 C 12.569601 12.058051 9.711134 8.584666 8.344896 28 C 12.872854 12.166365 9.906834 8.852485 8.463231 29 C 11.938303 11.099498 8.935601 7.939740 7.447979 30 C 10.575143 9.796218 7.606885 6.570271 6.118868 31 C 14.267926 13.502815 11.268889 10.247563 9.817241 32 H 1.080241 3.137399 4.463143 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062013 4.425217 34 H 5.110778 5.455502 4.160090 2.758290 2.217646 35 H 7.345405 6.894331 6.352766 5.386157 3.812805 36 H 5.942351 4.881278 2.756782 2.175372 2.211875 37 H 9.280262 9.329200 7.031033 5.733476 5.866055 38 H 11.216791 10.978752 8.584375 7.387157 7.378717 39 H 13.423848 12.994151 10.615809 9.476100 9.294753 40 H 12.359434 11.379107 9.330643 8.420098 7.826725 41 H 9.896120 8.990430 6.912956 5.949651 5.389232 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098165 4.146377 4.664842 4.599385 3.857611 23 C 4.748974 5.607808 6.339714 6.639386 6.124056 24 C 4.809505 5.543580 5.970548 6.148659 5.720026 25 C 6.041082 6.588721 6.823356 7.024957 6.759426 26 C 7.158759 7.707373 8.051296 8.348530 8.088248 27 C 8.344443 8.780562 8.989965 9.289350 9.132102 28 C 8.571632 8.888203 8.870601 9.091409 9.043270 29 C 7.673218 7.947934 7.781552 7.900382 7.884378 30 C 6.366698 6.747212 6.681340 6.777143 6.654811 31 C 9.926543 10.166092 10.062930 10.287613 10.314756 32 H 5.547838 6.175641 6.866461 6.523644 5.705730 33 H 5.512999 6.113600 6.001914 4.919457 3.920823 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709101 37 H 5.579824 6.384013 7.202897 7.607926 7.135645 38 H 7.262733 7.902331 8.425716 8.775920 8.434519 39 H 9.230215 9.676647 9.956877 10.306519 10.140679 40 H 8.130333 8.300249 7.946915 7.990564 8.072237 41 H 5.773884 6.113799 5.893048 5.864555 5.763680 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048563 9.453967 10.879269 33 H 5.003079 6.456267 8.792583 8.603288 9.779574 34 H 2.953567 3.063199 4.299893 4.663567 5.987681 35 H 4.923053 5.324883 6.754086 6.299628 6.963309 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840322 2.737447 2.738095 2.162744 39 H 8.220317 6.865128 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484929 3.744543 4.035297 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372964 43 H 3.082865 4.119965 6.095541 6.159749 7.451665 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228059 13.598482 12.713160 11.340804 33 H 11.050924 12.175540 12.169830 11.034559 9.786453 34 H 6.960849 8.219542 8.620944 7.867486 6.542280 35 H 8.144895 8.962749 8.750805 7.671068 6.703811 36 H 6.255097 7.325343 7.327824 6.258795 4.971126 37 H 2.922569 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783814 8.717424 7.449336 43 H 8.518317 9.747066 10.032122 9.150795 7.832877 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007366 5.504139 6.080847 0.000000 35 H 9.852700 7.880566 6.996261 4.191200 0.000000 36 H 8.645956 6.865241 4.864260 3.963095 5.178131 37 H 6.621980 9.745319 9.770929 5.004974 7.557732 38 H 4.582941 11.781757 11.257394 6.905426 8.589117 39 H 2.675683 14.045637 13.147816 9.024890 9.916986 40 H 2.676306 13.175009 11.220784 8.448613 7.758239 41 H 4.595894 10.705876 8.914675 6.105228 5.945793 42 H 11.092667 5.195692 2.573310 4.785259 6.272274 43 H 11.397085 4.810912 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279730 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590622 6.321167 4.956566 4.303187 0.000000 41 H 4.194716 4.776289 4.296265 4.955353 2.475341 42 H 2.491785 7.491346 8.824386 10.690125 8.997660 43 H 3.227624 6.971422 8.518988 10.597353 9.609518 41 42 43 41 H 0.000000 42 H 6.657663 0.000000 43 H 7.235404 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8716795125 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 = 2863.8375315541 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2500 2427. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001327 -0.000000267 -0.000000118 2 9 -0.000000245 -0.000001667 0.000000027 3 9 -0.000001181 0.000001142 0.000000119 4 8 0.000001083 0.000000650 -0.000000086 5 1 0.000001217 0.000000771 -0.000000133 6 7 0.000000050 0.000002004 -0.000000015 7 7 0.000000851 0.000001466 -0.000000070 8 7 0.000000258 0.000001765 -0.000000040 9 7 0.000000016 -0.000000118 -0.000000008 10 7 -0.000001000 -0.000001950 0.000000112 11 6 0.000000681 0.000001622 -0.000000072 12 6 -0.000000224 0.000002105 0.000000024 13 6 0.000000244 0.000001680 -0.000000044 14 6 0.000000394 0.000000872 -0.000000053 15 6 -0.000000287 0.000000290 -0.000000015 16 6 0.000000027 -0.000000507 0.000000018 17 6 -0.000000495 -0.000000959 0.000000064 18 6 -0.000001283 -0.000000903 0.000000141 19 6 -0.000001508 -0.000000105 0.000000139 20 6 -0.000001046 0.000000418 0.000000070 21 6 0.000000050 0.000000529 0.000000012 22 6 0.000000389 0.000000068 -0.000000033 23 6 0.000001182 -0.000000718 -0.000000112 24 6 0.000000526 -0.000000589 -0.000000052 25 6 0.000000175 -0.000000891 -0.000000006 26 6 0.000000633 -0.000001229 -0.000000045 27 6 0.000000345 -0.000001479 -0.000000020 28 6 -0.000000431 -0.000001430 0.000000069 29 6 -0.000000908 -0.000001099 0.000000110 30 6 -0.000000580 -0.000000783 0.000000069 31 6 -0.000000717 -0.000001747 0.000000017 32 1 0.000001036 0.000001452 -0.000000106 33 1 -0.000000711 0.000002380 0.000000042 34 1 0.000000598 -0.000000612 -0.000000047 35 1 -0.000001637 -0.000001337 0.000000150 36 1 -0.000000395 0.000000913 0.000000018 37 1 0.000001653 -0.000001055 -0.000000143 38 1 0.000001260 -0.000001287 -0.000000102 39 1 0.000000716 -0.000001782 -0.000000053 40 1 -0.000001494 -0.000001026 0.000000135 41 1 -0.000000943 -0.000000531 0.000000086 42 1 -0.000000306 0.000001907 0.000000015 43 1 0.000000680 0.000002039 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 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 0.000000059 RMS 0.000000012 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 25 92 DE= -7.28D-12 DEPred=-2.23D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 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 --- 0.00146 0.00178 0.00283 0.00909 0.01092 Eigenvalues --- 0.01216 0.01501 0.01521 0.01612 0.01810 Eigenvalues --- 0.01877 0.01934 0.01980 0.02049 0.02101 Eigenvalues --- 0.02124 0.02152 0.02165 0.02172 0.02200 Eigenvalues --- 0.02211 0.02219 0.02241 0.02266 0.02428 Eigenvalues --- 0.02492 0.02514 0.02583 0.02616 0.02808 Eigenvalues --- 0.02952 0.03546 0.04984 0.05356 0.05620 Eigenvalues --- 0.05813 0.05997 0.06615 0.07137 0.07505 Eigenvalues --- 0.08018 0.08265 0.09311 0.10171 0.12383 Eigenvalues --- 0.13033 0.14905 0.15652 0.15871 0.15966 Eigenvalues --- 0.16000 0.16008 0.16013 0.16048 0.16199 Eigenvalues --- 0.16668 0.17668 0.18275 0.20317 0.21083 Eigenvalues --- 0.21971 0.22214 0.22867 0.22965 0.23892 Eigenvalues --- 0.24134 0.24380 0.24674 0.24870 0.25000 Eigenvalues --- 0.25037 0.25536 0.26001 0.26843 0.28567 Eigenvalues --- 0.28598 0.29823 0.30583 0.31546 0.32175 Eigenvalues --- 0.32366 0.33277 0.34404 0.34767 0.34978 Eigenvalues --- 0.35049 0.35195 0.35279 0.35364 0.35423 Eigenvalues --- 0.35436 0.35519 0.35580 0.35755 0.35846 Eigenvalues --- 0.35986 0.36218 0.36878 0.40493 0.40941 Eigenvalues --- 0.42164 0.42551 0.43976 0.45868 0.46425 Eigenvalues --- 0.46658 0.47804 0.48423 0.48802 0.49082 Eigenvalues --- 0.50445 0.51320 0.51690 0.53056 0.53548 Eigenvalues --- 0.54543 0.56761 0.57297 0.58380 0.60595 Eigenvalues --- 0.64934 0.68209 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.04021328D-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= 1.46164983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000022 0.000004 NO Predicted change in Energy=-2.791669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241223 7.313458 2 9 0 -1.081504 8.017196 3.886907 3 9 0 3.942232 9.708329 4.065605 4 8 0 3.113871 5.632785 4.849593 5 1 0 3.282221 5.418405 3.910330 6 7 0 5.206597 7.486686 0.927442 7 7 0 4.349691 6.049024 2.434253 8 7 0 4.957409 7.084174 3.062050 9 7 0 2.067098 7.504718 8.473852 10 7 0 -0.540284 9.410985 15.373973 11 6 0 4.523233 6.339406 1.157378 12 6 0 5.457253 7.928540 2.149201 13 6 0 4.960820 7.154157 4.513300 14 6 0 3.562569 6.916583 5.053939 15 6 0 2.450205 8.030542 4.955525 16 6 0 1.092331 7.559633 4.617172 17 6 0 0.152967 8.435589 4.211307 18 6 0 0.395519 9.854177 4.353804 19 6 0 1.685223 10.264603 4.333243 20 6 0 2.693366 9.394642 4.472604 21 6 0 3.119379 7.537980 6.306973 22 6 0 2.338096 6.871790 7.369180 23 6 0 1.066701 5.465528 8.879427 24 6 0 1.345890 6.720251 9.346061 25 6 0 0.942435 7.281841 10.649986 26 6 0 0.409294 6.470503 11.659545 27 6 0 0.024210 7.012946 12.874884 28 6 0 0.174664 8.386437 13.099318 29 6 0 0.712822 9.206874 12.101848 30 6 0 1.092298 8.653144 10.889228 31 6 0 -0.220640 8.953028 14.357313 32 1 0 4.143898 5.700321 0.373416 33 1 0 5.982952 8.833401 2.414336 34 1 0 0.856069 6.508064 4.713158 35 1 0 -0.443270 10.491861 4.628111 36 1 0 3.765233 8.310258 6.711900 37 1 0 0.508590 4.673556 9.356820 38 1 0 0.301116 5.402508 11.506886 39 1 0 -0.386286 6.377527 13.651170 40 1 0 0.830002 10.270096 12.277867 41 1 0 1.509423 9.282305 10.112234 42 1 0 5.360590 8.120250 4.807243 43 1 0 5.603780 6.364130 4.909159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854390 4.920706 4.232125 0.000000 5 H 3.745876 5.079012 4.343175 0.978015 0.000000 6 N 7.611265 6.969942 4.047515 4.816609 4.108361 7 N 5.598039 5.956659 4.027139 2.744882 1.927687 8 N 5.648619 6.165987 2.987289 2.949657 2.510104 9 N 2.566249 5.587163 5.273014 4.211309 5.162844 10 N 9.354095 11.583965 12.168013 11.763937 12.726639 11 C 6.850008 6.455880 4.488317 4.014732 3.157072 12 C 6.914224 6.766301 3.022506 4.249006 3.759404 13 C 4.685958 6.135705 2.785992 2.416379 2.488794 14 C 3.358841 4.913322 2.985765 1.375219 1.905511 15 C 3.723341 3.689863 2.415175 2.490164 2.933930 16 C 3.612161 2.338420 3.611517 2.802390 3.143263 17 C 4.722784 1.343208 3.999953 4.126750 4.357317 18 C 5.640174 2.402933 3.561391 5.045334 5.310912 19 C 5.841042 3.592330 2.339906 4.874566 5.120048 20 C 5.123996 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871733 3.226644 2.398699 3.203593 22 C 1.742231 5.013167 4.640346 2.912951 3.868765 23 C 1.714200 6.004252 7.031566 4.523101 5.440834 24 C 2.542478 6.113646 6.599456 4.952431 5.915349 25 C 3.988982 7.097627 7.631560 6.409297 7.373598 26 C 4.704868 8.064034 8.979593 7.375090 8.331323 27 C 6.080110 9.111249 10.010964 8.709544 9.670596 28 C 6.765950 9.304988 9.876737 9.180387 10.144142 29 C 6.299483 8.492360 8.675353 8.434118 9.383777 30 C 4.982981 7.359507 7.469764 7.048867 7.997769 31 C 8.196733 10.547334 11.127410 10.608474 11.571648 32 H 7.363197 6.709498 5.453169 4.593656 3.651264 33 H 7.417467 7.262314 2.767079 4.940248 4.603710 34 H 3.020737 2.591208 4.492819 2.425365 2.778147 35 H 6.284113 2.660958 4.490318 6.026021 6.335175 36 H 3.733029 5.617591 2.998134 3.325857 4.055232 37 H 2.445800 6.605170 8.070675 5.293647 6.157278 38 H 4.432134 8.173880 9.336514 7.230779 8.160570 39 H 6.776687 9.925355 11.032378 9.501237 10.452838 40 H 7.123160 8.895933 8.800160 9.049860 9.978374 41 H 4.920447 6.860619 6.531598 6.602170 7.519052 42 H 5.270043 6.508319 2.254720 3.352167 3.524774 43 H 4.698031 6.962087 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149664 0.000000 10 N 15.666264 14.235554 13.682914 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400824 12 C 1.323162 2.200120 1.340183 7.188463 14.596667 13 C 3.609621 2.432537 1.452941 4.917570 12.381826 14 C 4.478372 2.869664 2.437475 3.778644 11.382379 15 C 4.911103 3.727100 3.281301 3.577973 10.926697 16 C 5.526899 4.202080 4.193244 3.978337 11.036380 17 C 6.101095 5.144522 5.121501 4.764421 11.226625 18 C 6.363289 5.813720 5.491119 5.028810 11.068707 19 C 5.631730 5.336353 4.736904 4.990736 11.295099 20 C 4.746030 4.253405 3.528997 4.469230 11.370866 21 C 5.770482 4.327657 3.756836 2.409102 9.955490 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190097 7.256636 7.183280 2.307289 7.767120 24 C 9.293311 7.566139 7.257018 1.377054 6.865378 25 C 10.618517 8.979282 8.586959 2.459695 5.389598 26 C 11.799355 10.040438 9.745710 3.737185 4.831677 27 C 13.031613 11.342210 10.983317 4.876917 3.509229 28 C 13.201684 11.689224 11.194520 5.074807 2.595170 29 C 12.166363 10.800983 10.209815 4.230100 3.509806 30 C 10.840907 9.427548 8.869356 2.846605 4.832451 31 C 14.559069 13.095058 12.565340 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147052 33 H 2.151098 3.228110 2.128630 7.336011 14.520275 34 H 5.849482 4.196370 4.458593 4.074645 11.136864 35 H 7.392362 6.893786 6.575121 5.478567 10.800521 36 H 6.017953 4.873709 4.030629 2.576244 9.735532 37 H 10.051834 8.035415 8.076336 3.350232 7.729780 38 H 11.846188 9.955984 9.788990 4.091121 5.632957 39 H 13.942877 12.180174 11.882083 5.839030 3.491938 40 H 12.479347 11.273970 10.588525 4.862947 3.493083 41 H 10.062492 8.801853 8.150183 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171364 43 H 4.155954 2.792346 2.085203 5.149379 12.511802 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645784 4.114390 2.695700 1.577322 0.000000 16 C 5.022970 5.027875 3.891067 2.589664 1.476502 17 C 5.728847 5.713565 4.984848 3.826590 2.448514 18 C 6.293551 5.847180 5.306366 4.376055 2.812374 19 C 5.792028 4.945245 4.520712 3.905518 2.442020 20 C 4.865553 3.897016 3.187911 2.689655 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586450 22 C 6.606417 6.172037 3.887732 2.619482 2.679740 23 C 8.505371 8.404720 6.089228 4.792628 4.887780 24 C 8.791763 8.376042 6.050750 4.834721 4.713086 25 C 10.189206 9.647028 7.336391 6.189852 5.938081 26 C 11.279947 10.865285 8.500152 7.333224 7.179340 27 C 12.569600 12.058050 9.711135 8.584665 8.344891 28 C 12.872852 12.166367 9.906841 8.852485 8.463221 29 C 11.938301 11.099502 8.935613 7.939743 7.447965 30 C 10.575141 9.796222 7.606897 6.570273 6.118854 31 C 14.267924 13.502817 11.268898 10.247564 9.817230 32 H 1.080241 3.137399 4.463143 4.870783 5.412416 33 H 3.151307 1.079551 2.875808 4.062013 4.425215 34 H 5.110784 5.455504 4.160091 2.758290 2.217646 35 H 7.345408 6.894330 6.352766 5.386157 3.812806 36 H 5.942352 4.881277 2.756781 2.175371 2.211875 37 H 9.280262 9.329199 7.031032 5.733476 5.866056 38 H 11.216790 10.978746 8.584367 7.387153 7.378718 39 H 13.423848 12.994148 10.615807 9.476098 9.294750 40 H 12.359432 11.379113 9.330661 8.420102 7.826708 41 H 9.896118 8.990436 6.912974 5.949656 5.389214 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658810 2.644540 22 C 3.098162 4.146374 4.664840 4.599385 3.857610 23 C 4.748974 5.607808 6.339716 6.639389 6.124057 24 C 4.809495 5.543568 5.970539 6.148653 5.720022 25 C 6.041066 6.588701 6.823338 7.024945 6.759419 26 C 7.158754 7.707368 8.051292 8.348527 8.088245 27 C 8.344433 8.780550 8.989955 9.289343 9.132097 28 C 8.571611 8.888173 8.870573 9.091390 9.043259 29 C 7.673187 7.947889 7.781508 7.900353 7.884362 30 C 6.366667 6.747170 6.681299 6.777116 6.654795 31 C 9.926519 10.166059 10.062898 10.287591 10.314743 32 H 5.547844 6.175648 6.866466 6.523648 5.705734 33 H 5.512998 6.113598 6.001910 4.919453 3.920820 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477891 4.395126 4.393094 3.715362 2.709102 37 H 5.579826 6.384016 7.202902 7.607930 7.135648 38 H 7.262738 7.902341 8.425726 8.775926 8.434520 39 H 9.230211 9.676643 9.956874 10.306517 10.140676 40 H 8.130293 8.300192 7.946858 7.990525 8.072216 41 H 5.773843 6.113741 5.892990 5.864516 5.763659 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295532 7.319425 9.048563 9.453966 10.879268 33 H 5.003078 6.456266 8.792582 8.603288 9.779575 34 H 2.953565 3.063194 4.299889 4.663555 5.987664 35 H 4.923054 5.324882 6.754090 6.299618 6.963289 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758850 4.154232 6.485963 6.219219 7.372969 43 H 3.082864 4.119965 6.095540 6.159753 7.451673 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228058 13.598478 12.713155 11.340799 33 H 11.050920 12.175539 12.169832 11.034565 9.786459 34 H 6.960842 8.219530 8.620921 7.867454 6.542249 35 H 8.144892 8.962738 8.750772 7.671016 6.703763 36 H 6.255095 7.325343 7.327830 6.258807 4.971139 37 H 2.922571 4.252546 5.282356 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736011 9.783823 8.717440 7.449351 43 H 8.518316 9.747069 10.032135 9.150816 7.832898 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458587 4.166973 0.000000 34 H 10.007341 5.504146 6.080847 0.000000 35 H 9.852662 7.880571 6.996257 4.191200 0.000000 36 H 8.645963 6.865242 4.864259 3.963093 5.178133 37 H 6.621978 9.745320 9.770928 5.004973 7.557738 38 H 4.582942 11.781758 11.257387 6.905431 8.589132 39 H 2.675683 14.045638 13.147812 9.024885 9.916985 40 H 2.676306 13.175003 11.220794 8.448574 7.758168 41 H 4.595894 10.705869 8.914685 6.105187 5.945724 42 H 11.092677 5.195692 2.573310 4.785259 6.272274 43 H 11.397100 4.810911 3.530611 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591434 2.279737 0.000000 39 H 8.314086 4.705929 2.453801 0.000000 40 H 6.590640 6.321162 4.956566 4.303187 0.000000 41 H 4.194737 4.776284 4.296264 4.955353 2.475341 42 H 2.491784 7.491345 8.824376 10.690122 8.997682 43 H 3.227623 6.971419 8.518977 10.597350 9.609547 41 42 43 41 H 0.000000 42 H 6.657686 0.000000 43 H 7.235433 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8720446248 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 = 2863.8378966572 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000008 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 3.77D-15 for 1923. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2662 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1923. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 556. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001310 -0.000000262 -0.000000139 2 9 -0.000000341 -0.000001684 0.000000013 3 9 -0.000001057 0.000001207 0.000000033 4 8 0.000001096 0.000000677 -0.000000125 5 1 0.000001203 0.000000785 -0.000000099 6 7 0.000000031 0.000002013 0.000000036 7 7 0.000000782 0.000001376 -0.000000115 8 7 0.000000344 0.000001815 0.000000020 9 7 0.000000152 -0.000000173 -0.000000042 10 7 -0.000000950 -0.000001988 0.000000048 11 6 0.000000737 0.000001671 -0.000000122 12 6 -0.000000208 0.000002108 -0.000000144 13 6 0.000000189 0.000001710 0.000000017 14 6 0.000000376 0.000000906 0.000000022 15 6 -0.000000377 0.000000050 0.000000104 16 6 0.000000052 -0.000000453 -0.000000000 17 6 -0.000000292 -0.000001020 0.000000066 18 6 -0.000001355 -0.000000767 0.000000102 19 6 -0.000001714 -0.000000020 0.000000097 20 6 -0.000000959 0.000000244 0.000000232 21 6 -0.000000038 0.000000639 -0.000000112 22 6 0.000000414 0.000000121 0.000000008 23 6 0.000001170 -0.000000778 -0.000000112 24 6 0.000000503 -0.000000517 -0.000000045 25 6 0.000000168 -0.000000893 0.000000011 26 6 0.000000616 -0.000001240 -0.000000080 27 6 0.000000299 -0.000001656 -0.000000072 28 6 -0.000000386 -0.000001436 -0.000000033 29 6 -0.000000796 -0.000001012 0.000000032 30 6 -0.000000543 -0.000000817 0.000000049 31 6 -0.000000840 -0.000001614 0.000000319 32 1 0.000001047 0.000001444 -0.000000073 33 1 -0.000000725 0.000002347 0.000000071 34 1 0.000000616 -0.000000554 -0.000000068 35 1 -0.000001591 -0.000001392 0.000000154 36 1 -0.000000435 0.000000893 0.000000044 37 1 0.000001639 -0.000001058 -0.000000147 38 1 0.000001172 -0.000001245 -0.000000121 39 1 0.000000642 -0.000001768 -0.000000053 40 1 -0.000001428 -0.000001032 0.000000180 41 1 -0.000000897 -0.000000546 0.000000114 42 1 -0.000000305 0.000001889 0.000000015 43 1 0.000000680 0.000002029 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 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 0.000000326 RMS 0.000000077 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 25 93 DE= 2.73D-12 DEPred=-2.79D-12 R=-9.77D-01 Trust test=-9.77D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 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 --- 0.00024 0.00178 0.00376 0.00924 0.01097 Eigenvalues --- 0.01228 0.01499 0.01546 0.01666 0.01811 Eigenvalues --- 0.01877 0.01934 0.01975 0.02064 0.02101 Eigenvalues --- 0.02121 0.02152 0.02166 0.02199 0.02206 Eigenvalues --- 0.02211 0.02217 0.02248 0.02267 0.02428 Eigenvalues --- 0.02491 0.02516 0.02591 0.02613 0.02902 Eigenvalues --- 0.02949 0.03575 0.05001 0.05551 0.05703 Eigenvalues --- 0.05892 0.06158 0.06714 0.07237 0.07630 Eigenvalues --- 0.08255 0.08444 0.09419 0.10175 0.12474 Eigenvalues --- 0.13136 0.14944 0.15707 0.15880 0.15966 Eigenvalues --- 0.16000 0.16009 0.16014 0.16071 0.16208 Eigenvalues --- 0.16703 0.17675 0.18311 0.20431 0.21084 Eigenvalues --- 0.21996 0.22340 0.22857 0.22978 0.23908 Eigenvalues --- 0.24137 0.24413 0.24741 0.24854 0.25001 Eigenvalues --- 0.25049 0.25757 0.26058 0.26942 0.28585 Eigenvalues --- 0.28793 0.29822 0.30748 0.31756 0.32310 Eigenvalues --- 0.32469 0.33307 0.34423 0.34807 0.34981 Eigenvalues --- 0.35068 0.35207 0.35279 0.35359 0.35424 Eigenvalues --- 0.35436 0.35530 0.35595 0.35749 0.35862 Eigenvalues --- 0.35985 0.36214 0.36862 0.40634 0.41171 Eigenvalues --- 0.42213 0.42553 0.44438 0.45871 0.46427 Eigenvalues --- 0.46661 0.47803 0.48414 0.48867 0.49144 Eigenvalues --- 0.50728 0.51297 0.51946 0.53060 0.53671 Eigenvalues --- 0.54755 0.56766 0.57480 0.58244 0.60606 Eigenvalues --- 0.64991 0.68394 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.53297921D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10842 0.89158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000020 0.000004 NO Predicted change in Energy=-3.815750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726920 5.241231 7.313453 2 9 0 -1.081506 8.017173 3.886882 3 9 0 3.942220 9.708333 4.065601 4 8 0 3.113876 5.632786 4.849598 5 1 0 3.282230 5.418406 3.910336 6 7 0 5.206607 7.486688 0.927449 7 7 0 4.349701 6.049026 2.434260 8 7 0 4.957414 7.084180 3.062057 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540256 9.410979 15.373988 11 6 0 4.523246 6.339406 1.157385 12 6 0 5.457257 7.928545 2.149207 13 6 0 4.960818 7.154167 4.513307 14 6 0 3.562567 6.916588 5.053941 15 6 0 2.450197 8.030541 4.955519 16 6 0 1.092328 7.559624 4.617160 17 6 0 0.152962 8.435573 4.211287 18 6 0 0.395505 9.854163 4.353781 19 6 0 1.685207 10.264596 4.333226 20 6 0 2.693354 9.394641 4.472595 21 6 0 3.119369 7.537986 6.306971 22 6 0 2.338086 6.871796 7.369178 23 6 0 1.066689 5.465534 8.879424 24 6 0 1.345883 6.720255 9.346061 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409271 6.470508 11.659539 27 6 0 0.024193 7.012949 12.874881 28 6 0 0.174678 8.386434 13.099327 29 6 0 0.712859 9.206868 12.101866 30 6 0 1.092327 8.653140 10.889243 31 6 0 -0.220619 8.953023 14.357326 32 1 0 4.143916 5.700318 0.373424 33 1 0 5.982952 8.833410 2.414342 34 1 0 0.856071 6.508053 4.713147 35 1 0 -0.443288 10.491844 4.628082 36 1 0 3.765216 8.310270 6.711899 37 1 0 0.508578 4.673562 9.356815 38 1 0 0.301068 5.402517 11.506870 39 1 0 -0.386321 6.377532 13.651159 40 1 0 0.830063 10.270086 12.277896 41 1 0 1.509469 9.282299 10.112256 42 1 0 5.360583 8.120262 4.807249 43 1 0 5.603781 6.364144 4.909170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228241 0.000000 3 F 5.950722 5.303752 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079009 4.343175 0.978015 0.000000 6 N 7.611265 6.969937 4.047515 4.816609 4.108362 7 N 5.598039 5.956654 4.027138 2.744882 1.927687 8 N 5.648621 6.165984 2.987289 2.949658 2.510105 9 N 2.566249 5.587180 5.273016 4.211309 5.162844 10 N 9.354096 11.584009 12.168017 11.763937 12.726639 11 C 6.850008 6.455873 4.488316 4.014732 3.157072 12 C 6.914225 6.766298 3.022507 4.249006 3.759404 13 C 4.685962 6.135705 2.785991 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723336 3.689863 2.415175 2.490164 2.933928 16 C 3.612153 2.338420 3.611517 2.802390 3.143261 17 C 4.722774 1.343208 3.999952 4.126750 4.357314 18 C 5.640166 2.402934 3.561391 5.045334 5.310910 19 C 5.841035 3.592330 2.339906 4.874566 5.120047 20 C 5.123991 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226643 2.398699 3.203592 22 C 1.742231 5.013172 4.640346 2.912950 3.868764 23 C 1.714200 6.004255 7.031566 4.523102 5.440834 24 C 2.542478 6.113661 6.599457 4.952431 5.915349 25 C 3.988982 7.097652 7.631562 6.409296 7.373598 26 C 4.704868 8.064042 8.979595 7.375091 8.331323 27 C 6.080110 9.111266 10.010966 8.709544 9.670596 28 C 6.765951 9.305025 9.876740 9.180386 10.144142 29 C 6.299484 8.492414 8.675356 8.434118 9.383777 30 C 4.982982 7.359556 7.469767 7.048866 7.997770 31 C 8.196734 10.547376 11.127413 10.608474 11.571649 32 H 7.363195 6.709489 5.453168 4.593656 3.651264 33 H 7.417469 7.262312 2.767080 4.940249 4.603711 34 H 3.020730 2.591208 4.492819 2.425365 2.778144 35 H 6.284104 2.660958 4.490318 6.026021 6.335173 36 H 3.733030 5.617592 2.998133 3.325857 4.055232 37 H 2.445800 6.605170 8.070673 5.293647 6.157278 38 H 4.432134 8.173870 9.336516 7.230781 8.160570 39 H 6.776687 9.925362 11.032381 9.501237 10.452838 40 H 7.123161 8.896000 8.800163 9.049860 9.978375 41 H 4.920448 6.860684 6.531602 6.602169 7.519053 42 H 5.270046 6.508319 2.254720 3.352167 3.524774 43 H 4.698038 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149662 0.000000 10 N 15.666264 14.235553 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596664 13 C 3.609621 2.432537 1.452941 4.917567 12.381818 14 C 4.478372 2.869664 2.437475 3.778643 11.382378 15 C 4.911101 3.727098 3.281300 3.577978 10.926707 16 C 5.526896 4.202076 4.193243 3.978349 11.036403 17 C 6.101091 5.144517 5.121499 4.764436 11.226658 18 C 6.363285 5.813716 5.491117 5.028824 11.068741 19 C 5.631727 5.336350 4.736903 4.990745 11.295122 20 C 4.746028 4.253403 3.528996 4.469235 11.370878 21 C 5.770481 4.327657 3.756836 2.409101 9.955489 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190098 7.256636 7.183280 2.307288 7.767121 24 C 9.293312 7.566139 7.257018 1.377054 6.865379 25 C 10.618517 8.979282 8.586958 2.459695 5.389598 26 C 11.799356 10.040439 9.745712 3.737187 4.831677 27 C 13.031614 11.342210 10.983317 4.876918 3.509229 28 C 13.201684 11.689224 11.194517 5.074807 2.595170 29 C 12.166363 10.800981 10.209809 4.230099 3.509806 30 C 10.840907 9.427547 8.869351 2.846602 4.832451 31 C 14.559070 13.095057 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336010 14.520271 34 H 5.849478 4.196365 4.458591 4.074657 11.136887 35 H 7.392358 6.893782 6.575119 5.478583 10.800563 36 H 6.017953 4.873709 4.030630 2.576240 9.735525 37 H 10.051834 8.035416 8.076336 3.350232 7.729783 38 H 11.846191 9.955986 9.788995 4.091124 5.632956 39 H 13.942879 12.180174 11.882085 5.839032 3.491938 40 H 12.479346 11.273968 10.588518 4.862944 3.493083 41 H 10.062491 8.801852 8.150175 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171353 43 H 4.155955 2.792346 2.085203 5.149373 12.511787 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645782 4.114389 2.695701 1.577322 0.000000 16 C 5.022965 5.027873 3.891067 2.589664 1.476502 17 C 5.728841 5.713563 4.984847 3.826590 2.448514 18 C 6.293546 5.847178 5.306366 4.376055 2.812374 19 C 5.792025 4.945244 4.520711 3.905518 2.442020 20 C 4.865551 3.897015 3.187911 2.689655 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606417 6.172037 3.887732 2.619482 2.679741 23 C 8.505371 8.404721 6.089228 4.792628 4.887779 24 C 8.791763 8.376041 6.050748 4.834722 4.713090 25 C 10.189207 9.647027 7.336387 6.189851 5.938088 26 C 11.279948 10.865286 8.500153 7.333225 7.179343 27 C 12.569600 12.058050 9.711134 8.584665 8.344896 28 C 12.872853 12.166365 9.906834 8.852485 8.463230 29 C 11.938303 11.099498 8.935602 7.939740 7.447978 30 C 10.575143 9.796218 7.606886 6.570271 6.118866 31 C 14.267925 13.502814 11.268890 10.247563 9.817240 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110779 5.455502 4.160090 2.758290 2.217646 35 H 7.345403 6.894328 6.352766 5.386157 3.812806 36 H 5.942351 4.881278 2.756782 2.175371 2.211875 37 H 9.280262 9.329200 7.031033 5.733476 5.866055 38 H 11.216791 10.978750 8.584374 7.387157 7.378717 39 H 13.423848 12.994150 10.615809 9.476099 9.294753 40 H 12.359434 11.379107 9.330645 8.420098 7.826723 41 H 9.896120 8.990430 6.912958 5.949652 5.389231 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074194 3.658810 2.644539 22 C 3.098165 4.146377 4.664843 4.599386 3.857610 23 C 4.748975 5.607809 6.339716 6.639388 6.124056 24 C 4.809505 5.543580 5.970549 6.148659 5.720025 25 C 6.041081 6.588721 6.823357 7.024957 6.759425 26 C 7.158759 7.707375 8.051298 8.348531 8.088248 27 C 8.344442 8.780563 8.989967 9.289351 9.132102 28 C 8.571631 8.888202 8.870601 9.091409 9.043269 29 C 7.673216 7.947932 7.781550 7.900381 7.884377 30 C 6.366695 6.747210 6.681338 6.777142 6.654809 31 C 9.926541 10.166091 10.062930 10.287612 10.314755 32 H 5.547838 6.175641 6.866459 6.523643 5.705731 33 H 5.512998 6.113597 6.001910 4.919453 3.920821 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715362 2.709101 37 H 5.579825 6.384015 7.202900 7.607928 7.135646 38 H 7.262734 7.902334 8.425720 8.775923 8.434519 39 H 9.230215 9.676649 9.956879 10.306520 10.140679 40 H 8.130329 8.300245 7.946913 7.990562 8.072235 41 H 5.773881 6.113795 5.893045 5.864553 5.763678 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765426 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048563 9.453967 10.879269 33 H 5.003078 6.456266 8.792583 8.603288 9.779573 34 H 2.953567 3.063198 4.299892 4.663565 5.987679 35 H 4.923054 5.324885 6.754090 6.299631 6.963311 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758850 4.154232 6.485964 6.219217 7.372964 43 H 3.082865 4.119965 6.095541 6.159749 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598481 12.713159 11.340803 33 H 11.050923 12.175539 12.169829 11.034558 9.786453 34 H 6.960848 8.219540 8.620942 7.867483 6.542277 35 H 8.144899 8.962753 8.750807 7.671068 6.703811 36 H 6.255097 7.325342 7.327824 6.258796 4.971127 37 H 2.922569 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783814 8.717425 7.449337 43 H 8.518317 9.747066 10.032123 9.150797 7.832879 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007364 5.504140 6.080846 0.000000 35 H 9.852702 7.880564 6.996257 4.191200 0.000000 36 H 8.645957 6.865241 4.864260 3.963095 5.178133 37 H 6.621980 9.745319 9.770928 5.004974 7.557736 38 H 4.582941 11.781757 11.257393 6.905426 8.589123 39 H 2.675683 14.045637 13.147814 9.024890 9.916991 40 H 2.676306 13.175009 11.220784 8.448609 7.758237 41 H 4.595894 10.705875 8.914675 6.105223 5.945791 42 H 11.092668 5.195692 2.573310 4.785259 6.272274 43 H 11.397086 4.810911 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279730 0.000000 39 H 8.314088 4.705927 2.453800 0.000000 40 H 6.590624 6.321166 4.956566 4.303187 0.000000 41 H 4.194719 4.776288 4.296265 4.955353 2.475341 42 H 2.491785 7.491346 8.824384 10.690125 8.997662 43 H 3.227624 6.971421 8.518987 10.597352 9.609521 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235407 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8716967156 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 = 2863.8375487569 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000007 -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 2683. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3314 2714. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001318 -0.000000268 -0.000000115 2 9 -0.000000208 -0.000001653 0.000000057 3 9 -0.000001273 0.000001115 0.000000114 4 8 0.000001070 0.000000632 -0.000000112 5 1 0.000001210 0.000000782 -0.000000111 6 7 0.000000037 0.000002023 -0.000000047 7 7 0.000000869 0.000001488 -0.000000072 8 7 0.000000251 0.000001749 -0.000000045 9 7 0.000000045 -0.000000129 0.000000034 10 7 -0.000000991 -0.000001962 0.000000083 11 6 0.000000671 0.000001617 -0.000000055 12 6 -0.000000207 0.000002075 0.000000047 13 6 0.000000248 0.000001705 -0.000000059 14 6 0.000000387 0.000000849 -0.000000065 15 6 -0.000000207 0.000000339 0.000000037 16 6 -0.000000008 -0.000000497 -0.000000006 17 6 -0.000000577 -0.000001005 0.000000012 18 6 -0.000001274 -0.000000849 0.000000105 19 6 -0.000001431 -0.000000216 0.000000155 20 6 -0.000000997 0.000000518 0.000000056 21 6 0.000000028 0.000000574 0.000000024 22 6 0.000000405 0.000000058 -0.000000062 23 6 0.000001212 -0.000000688 -0.000000091 24 6 0.000000467 -0.000000609 -0.000000032 25 6 0.000000198 -0.000000872 -0.000000025 26 6 0.000000666 -0.000001221 -0.000000066 27 6 0.000000349 -0.000001552 -0.000000026 28 6 -0.000000420 -0.000001459 0.000000016 29 6 -0.000000880 -0.000001057 0.000000043 30 6 -0.000000596 -0.000000832 0.000000045 31 6 -0.000000768 -0.000001679 0.000000170 32 1 0.000001038 0.000001448 -0.000000111 33 1 -0.000000711 0.000002383 0.000000047 34 1 0.000000595 -0.000000656 -0.000000052 35 1 -0.000001652 -0.000001337 0.000000179 36 1 -0.000000394 0.000000913 0.000000035 37 1 0.000001650 -0.000001051 -0.000000148 38 1 0.000001248 -0.000001283 -0.000000102 39 1 0.000000705 -0.000001779 -0.000000046 40 1 -0.000001495 -0.000001016 0.000000147 41 1 -0.000000948 -0.000000531 0.000000094 42 1 -0.000000308 0.000001899 0.000000019 43 1 0.000000679 0.000002034 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 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 0.000000092 RMS 0.000000018 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 25 94 DE= -1.18D-11 DEPred=-3.82D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 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 --- 0.00131 0.00153 0.00289 0.00825 0.01071 Eigenvalues --- 0.01165 0.01461 0.01513 0.01596 0.01810 Eigenvalues --- 0.01877 0.01935 0.01973 0.02048 0.02099 Eigenvalues --- 0.02117 0.02128 0.02152 0.02166 0.02200 Eigenvalues --- 0.02211 0.02218 0.02242 0.02266 0.02434 Eigenvalues --- 0.02494 0.02514 0.02579 0.02617 0.02793 Eigenvalues --- 0.02951 0.03547 0.04881 0.05337 0.05646 Eigenvalues --- 0.05754 0.06020 0.06530 0.07106 0.07522 Eigenvalues --- 0.08142 0.08241 0.09363 0.10150 0.12387 Eigenvalues --- 0.13056 0.14752 0.15499 0.15873 0.15966 Eigenvalues --- 0.16000 0.16009 0.16014 0.16049 0.16206 Eigenvalues --- 0.16669 0.17645 0.18256 0.20408 0.21081 Eigenvalues --- 0.21685 0.22093 0.22837 0.22980 0.23795 Eigenvalues --- 0.24149 0.24354 0.24663 0.24873 0.24996 Eigenvalues --- 0.25019 0.25671 0.26013 0.26902 0.28531 Eigenvalues --- 0.28643 0.29808 0.30486 0.31278 0.32077 Eigenvalues --- 0.32434 0.33253 0.34404 0.34733 0.34975 Eigenvalues --- 0.35028 0.35191 0.35277 0.35368 0.35421 Eigenvalues --- 0.35439 0.35525 0.35583 0.35757 0.35852 Eigenvalues --- 0.35986 0.36233 0.36978 0.40571 0.40927 Eigenvalues --- 0.42158 0.42538 0.43087 0.45870 0.46419 Eigenvalues --- 0.46654 0.47806 0.48414 0.48760 0.49069 Eigenvalues --- 0.50485 0.51313 0.51698 0.53111 0.53403 Eigenvalues --- 0.54610 0.56762 0.56953 0.58435 0.60495 Eigenvalues --- 0.65008 0.68357 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.55746343D-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: 0.85522 0.14478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 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 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.032885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726922 5.241230 7.313454 2 9 0 -1.081507 8.017176 3.886890 3 9 0 3.942220 9.708332 4.065596 4 8 0 3.113875 5.632786 4.849597 5 1 0 3.282229 5.418406 3.910335 6 7 0 5.206608 7.486686 0.927447 7 7 0 4.349700 6.049026 2.434259 8 7 0 4.957414 7.084179 3.062055 9 7 0 2.067094 7.504721 8.473853 10 7 0 -0.540261 9.410980 15.373985 11 6 0 4.523246 6.339405 1.157384 12 6 0 5.457259 7.928543 2.149206 13 6 0 4.960819 7.154166 4.513306 14 6 0 3.562568 6.916587 5.053940 15 6 0 2.450198 8.030541 4.955519 16 6 0 1.092328 7.559625 4.617162 17 6 0 0.152961 8.435575 4.211293 18 6 0 0.395506 9.854165 4.353789 19 6 0 1.685208 10.264596 4.333230 20 6 0 2.693355 9.394641 4.472596 21 6 0 3.119370 7.537986 6.306971 22 6 0 2.338088 6.871795 7.369178 23 6 0 1.066691 5.465533 8.879424 24 6 0 1.345885 6.720254 9.346061 25 6 0 0.942435 7.281842 10.649988 26 6 0 0.409273 6.470507 11.659539 27 6 0 0.024195 7.012948 12.874881 28 6 0 0.174676 8.386435 13.099325 29 6 0 0.712854 9.206869 12.101864 30 6 0 1.092324 8.653141 10.889241 31 6 0 -0.220623 8.953024 14.357323 32 1 0 4.143915 5.700317 0.373422 33 1 0 5.982954 8.833407 2.414341 34 1 0 0.856071 6.508054 4.713147 35 1 0 -0.443286 10.491846 4.628094 36 1 0 3.765218 8.310269 6.711898 37 1 0 0.508580 4.673561 9.356815 38 1 0 0.301073 5.402516 11.506871 39 1 0 -0.386318 6.377532 13.651159 40 1 0 0.830055 10.270087 12.277892 41 1 0 1.509464 9.282300 10.112253 42 1 0 5.360584 8.120262 4.807247 43 1 0 5.603781 6.364143 4.909169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228240 0.000000 3 F 5.950724 5.303751 0.000000 4 O 2.854390 4.920707 4.232125 0.000000 5 H 3.745875 5.079011 4.343174 0.978015 0.000000 6 N 7.611265 6.969943 4.047513 4.816610 4.108362 7 N 5.598039 5.956657 4.027135 2.744882 1.927687 8 N 5.648621 6.165987 2.987288 2.949658 2.510105 9 N 2.566249 5.587176 5.273019 4.211309 5.162844 10 N 9.354096 11.583998 12.168021 11.763937 12.726639 11 C 6.850008 6.455879 4.488313 4.014732 3.157073 12 C 6.914225 6.766303 3.022506 4.249007 3.759405 13 C 4.685961 6.135706 2.785992 2.416379 2.488795 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723336 3.689864 2.415176 2.490163 2.933928 16 C 3.612153 2.338420 3.611516 2.802390 3.143261 17 C 4.722774 1.343208 3.999952 4.126751 4.357316 18 C 5.640165 2.402934 3.561391 5.045335 5.310912 19 C 5.841034 3.592329 2.339906 4.874566 5.120047 20 C 5.123991 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871734 3.226646 2.398699 3.203593 22 C 1.742231 5.013169 4.640348 2.912950 3.868764 23 C 1.714200 6.004252 7.031568 4.523101 5.440834 24 C 2.542478 6.113656 6.599460 4.952431 5.915349 25 C 3.988982 7.097645 7.631565 6.409296 7.373598 26 C 4.704868 8.064037 8.979598 7.375091 8.331323 27 C 6.080110 9.111259 10.010969 8.709544 9.670596 28 C 6.765951 9.305016 9.876744 9.180386 10.144142 29 C 6.299484 8.492402 8.675360 8.434118 9.383777 30 C 4.982982 7.359546 7.469770 7.048866 7.997770 31 C 8.196734 10.547365 11.127417 10.608474 11.571649 32 H 7.363195 6.709495 5.453165 4.593656 3.651264 33 H 7.417469 7.262317 2.767081 4.940249 4.603711 34 H 3.020731 2.591208 4.492818 2.425365 2.778144 35 H 6.284101 2.660959 4.490318 6.026020 6.335174 36 H 3.733030 5.617591 2.998137 3.325857 4.055232 37 H 2.445800 6.605167 8.070675 5.293647 6.157278 38 H 4.432134 8.173867 9.336518 7.230780 8.160570 39 H 6.776687 9.925356 11.032384 9.501237 10.452837 40 H 7.123161 8.895988 8.800167 9.049860 9.978375 41 H 4.920448 6.860672 6.531605 6.602169 7.519053 42 H 5.270046 6.508319 2.254722 3.352167 3.524774 43 H 4.698037 6.962087 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149663 0.000000 10 N 15.666265 14.235553 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596666 13 C 3.609621 2.432537 1.452941 4.917567 12.381819 14 C 4.478373 2.869664 2.437475 3.778643 11.382378 15 C 4.911103 3.727098 3.281301 3.577978 10.926706 16 C 5.526899 4.202077 4.193244 3.978347 11.036399 17 C 6.101096 5.144520 5.121502 4.764432 11.226650 18 C 6.363291 5.813719 5.491120 5.028820 11.068731 19 C 5.631731 5.336351 4.736905 4.990742 11.295116 20 C 4.746030 4.253403 3.528996 4.469235 11.370877 21 C 5.770482 4.327657 3.756836 2.409101 9.955489 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190098 7.256636 7.183280 2.307288 7.767121 24 C 9.293312 7.566139 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586958 2.459695 5.389598 26 C 11.799357 10.040438 9.745712 3.737187 4.831678 27 C 13.031615 11.342210 10.983317 4.876917 3.509229 28 C 13.201686 11.689224 11.194518 5.074807 2.595170 29 C 12.166365 10.800982 10.209810 4.230099 3.509806 30 C 10.840908 9.427547 8.869352 2.846603 4.832451 31 C 14.559071 13.095057 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336011 14.520273 34 H 5.849480 4.196366 4.458592 4.074657 11.136884 35 H 7.392366 6.893785 6.575122 5.478575 10.800549 36 H 6.017954 4.873709 4.030630 2.576241 9.735526 37 H 10.051835 8.035415 8.076336 3.350232 7.729782 38 H 11.846191 9.955986 9.788994 4.091124 5.632956 39 H 13.942880 12.180174 11.882085 5.839032 3.491938 40 H 12.479348 11.273969 10.588519 4.862945 3.493083 41 H 10.062493 8.801852 8.150177 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171355 43 H 4.155954 2.792347 2.085203 5.149373 12.511789 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645783 4.114391 2.695700 1.577322 0.000000 16 C 5.022968 5.027875 3.891067 2.589664 1.476503 17 C 5.728846 5.713568 4.984848 3.826590 2.448515 18 C 6.293551 5.847183 5.306366 4.376055 2.812374 19 C 5.792028 4.945248 4.520711 3.905517 2.442019 20 C 4.865552 3.897017 3.187911 2.689654 1.467348 21 C 5.470440 4.785945 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887732 2.619482 2.679741 23 C 8.505371 8.404721 6.089228 4.792628 4.887779 24 C 8.791764 8.376042 6.050748 4.834722 4.713090 25 C 10.189207 9.647028 7.336387 6.189852 5.938087 26 C 11.279948 10.865287 8.500153 7.333225 7.179343 27 C 12.569601 12.058051 9.711135 8.584666 8.344895 28 C 12.872854 12.166366 9.906835 8.852485 8.463229 29 C 11.938303 11.099499 8.935603 7.939741 7.447976 30 C 10.575143 9.796220 7.606887 6.570271 6.118865 31 C 14.267926 13.502816 11.268891 10.247563 9.817239 32 H 1.080241 3.137399 4.463143 4.870783 5.412414 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110780 5.455503 4.160090 2.758290 2.217646 35 H 7.345409 6.894334 6.352766 5.386157 3.812805 36 H 5.942352 4.881278 2.756782 2.175372 2.211875 37 H 9.280262 9.329200 7.031032 5.733476 5.866055 38 H 11.216791 10.978751 8.584373 7.387156 7.378717 39 H 13.423848 12.994151 10.615809 9.476100 9.294752 40 H 12.359434 11.379109 9.330647 8.420099 7.826722 41 H 9.896120 8.990432 6.912960 5.949652 5.389229 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644539 22 C 3.098165 4.146375 4.664840 4.599384 3.857610 23 C 4.748974 5.607807 6.339713 6.639386 6.124056 24 C 4.809503 5.543576 5.970545 6.148656 5.720025 25 C 6.041078 6.588715 6.823350 7.024953 6.759425 26 C 7.158758 7.707370 8.051293 8.348528 8.088247 27 C 8.344440 8.780558 8.989961 9.289347 9.132101 28 C 8.571627 8.888195 8.870593 9.091404 9.043268 29 C 7.673211 7.947923 7.781540 7.900375 7.884375 30 C 6.366691 6.747202 6.681329 6.777137 6.654808 31 C 9.926537 10.166083 10.062921 10.287607 10.314754 32 H 5.547841 6.175645 6.866465 6.523646 5.705732 33 H 5.513000 6.113602 6.001915 4.919458 3.920824 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393092 3.715360 2.709101 37 H 5.579824 6.384013 7.202897 7.607926 7.135646 38 H 7.262733 7.902332 8.425716 8.775921 8.434519 39 H 9.230214 9.676644 9.956874 10.306517 10.140679 40 H 8.130324 8.300235 7.946901 7.990555 8.072233 41 H 5.773876 6.113786 5.893034 5.864546 5.763676 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727399 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048563 9.453967 10.879269 33 H 5.003079 6.456267 8.792584 8.603289 9.779575 34 H 2.953567 3.063198 4.299892 4.663565 5.987678 35 H 4.923051 5.324881 6.754084 6.299623 6.963301 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219217 7.372965 43 H 3.082865 4.119965 6.095541 6.159749 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228059 13.598481 12.713159 11.340803 33 H 11.050923 12.175541 12.169831 11.034561 9.786455 34 H 6.960847 8.219539 8.620939 7.867480 6.542274 35 H 8.144891 8.962743 8.750794 7.671053 6.703797 36 H 6.255097 7.325343 7.327825 6.258797 4.971129 37 H 2.922569 4.252546 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736011 9.783816 8.717427 7.449339 43 H 8.518317 9.747066 10.032124 9.150799 7.832881 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007361 5.504141 6.080848 0.000000 35 H 9.852688 7.880571 6.996263 4.191200 0.000000 36 H 8.645958 6.865241 4.864261 3.963095 5.178130 37 H 6.621980 9.745319 9.770929 5.004974 7.557731 38 H 4.582941 11.781757 11.257393 6.905427 8.589117 39 H 2.675684 14.045637 13.147816 9.024889 9.916982 40 H 2.676306 13.175009 11.220787 8.448605 7.758220 41 H 4.595894 10.705875 8.914678 6.105220 5.945775 42 H 11.092670 5.195692 2.573310 4.785259 6.272273 43 H 11.397088 4.810912 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279731 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590626 6.321166 4.956566 4.303187 0.000000 41 H 4.194721 4.776288 4.296265 4.955353 2.475341 42 H 2.491785 7.491346 8.824384 10.690125 8.997665 43 H 3.227623 6.971421 8.518986 10.597352 9.609523 41 42 43 41 H 0.000000 42 H 6.657668 0.000000 43 H 7.235410 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8717399878 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 = 2863.8375920282 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 5.33D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3270 1783. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001306 -0.000000283 -0.000000119 2 9 -0.000000162 -0.000001650 0.000000025 3 9 -0.000001229 0.000001138 0.000000190 4 8 0.000001094 0.000000658 -0.000000084 5 1 0.000001217 0.000000775 -0.000000132 6 7 0.000000014 0.000002035 -0.000000028 7 7 0.000000917 0.000001474 -0.000000072 8 7 0.000000253 0.000001736 -0.000000028 9 7 0.000000025 -0.000000114 0.000000056 10 7 -0.000000946 -0.000001983 0.000000075 11 6 0.000000679 0.000001605 -0.000000066 12 6 -0.000000231 0.000002095 0.000000035 13 6 0.000000241 0.000001708 -0.000000079 14 6 0.000000404 0.000000792 -0.000000043 15 6 -0.000000210 0.000000409 0.000000036 16 6 -0.000000003 -0.000000535 0.000000050 17 6 -0.000000641 -0.000000945 0.000000015 18 6 -0.000001207 -0.000000887 0.000000093 19 6 -0.000001454 -0.000000228 0.000000152 20 6 -0.000001075 0.000000497 0.000000022 21 6 0.000000052 0.000000566 -0.000000020 22 6 0.000000377 0.000000037 -0.000000060 23 6 0.000001198 -0.000000665 -0.000000108 24 6 0.000000486 -0.000000622 -0.000000022 25 6 0.000000181 -0.000000877 -0.000000029 26 6 0.000000628 -0.000001191 -0.000000090 27 6 0.000000318 -0.000001593 -0.000000063 28 6 -0.000000400 -0.000001460 0.000000005 29 6 -0.000000822 -0.000001056 0.000000031 30 6 -0.000000569 -0.000000849 0.000000057 31 6 -0.000000816 -0.000001641 0.000000223 32 1 0.000001040 0.000001444 -0.000000115 33 1 -0.000000719 0.000002392 0.000000043 34 1 0.000000590 -0.000000657 -0.000000035 35 1 -0.000001666 -0.000001330 0.000000119 36 1 -0.000000400 0.000000919 0.000000038 37 1 0.000001653 -0.000001045 -0.000000152 38 1 0.000001215 -0.000001276 -0.000000111 39 1 0.000000677 -0.000001770 -0.000000043 40 1 -0.000001460 -0.000001017 0.000000173 41 1 -0.000000920 -0.000000535 0.000000107 42 1 -0.000000311 0.000001903 0.000000021 43 1 0.000000676 0.000002030 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000208 RMS 0.000000049 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 25 95 DE= 6.82D-12 DEPred=-1.03D-12 R=-6.60D+00 Trust test=-6.60D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 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 --- 0.00048 0.00166 0.00351 0.00918 0.01092 Eigenvalues --- 0.01207 0.01480 0.01541 0.01640 0.01809 Eigenvalues --- 0.01873 0.01934 0.01975 0.02054 0.02101 Eigenvalues --- 0.02121 0.02152 0.02166 0.02196 0.02200 Eigenvalues --- 0.02211 0.02215 0.02231 0.02269 0.02426 Eigenvalues --- 0.02487 0.02510 0.02587 0.02610 0.02833 Eigenvalues --- 0.02967 0.03541 0.04904 0.05422 0.05665 Eigenvalues --- 0.05861 0.06093 0.06676 0.07239 0.07566 Eigenvalues --- 0.08263 0.08283 0.09376 0.10156 0.12477 Eigenvalues --- 0.13031 0.14441 0.15708 0.15873 0.15966 Eigenvalues --- 0.16001 0.16009 0.16015 0.16065 0.16211 Eigenvalues --- 0.16651 0.17671 0.18269 0.20414 0.21083 Eigenvalues --- 0.21992 0.22291 0.22759 0.22976 0.23872 Eigenvalues --- 0.24120 0.24402 0.24714 0.24883 0.25001 Eigenvalues --- 0.25046 0.25696 0.26044 0.26711 0.28585 Eigenvalues --- 0.28757 0.29789 0.30669 0.31541 0.32258 Eigenvalues --- 0.32470 0.33294 0.34402 0.34785 0.34983 Eigenvalues --- 0.35062 0.35192 0.35269 0.35353 0.35424 Eigenvalues --- 0.35433 0.35527 0.35590 0.35760 0.35865 Eigenvalues --- 0.35985 0.36241 0.36944 0.40590 0.40965 Eigenvalues --- 0.42236 0.42548 0.43683 0.45867 0.46425 Eigenvalues --- 0.46621 0.47726 0.47902 0.48847 0.49127 Eigenvalues --- 0.50579 0.51349 0.51816 0.53110 0.53663 Eigenvalues --- 0.54670 0.56765 0.57353 0.58415 0.60537 Eigenvalues --- 0.64981 0.68371 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.99480358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21596 0.78404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000035 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.808776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726921 5.241231 7.313454 2 9 0 -1.081504 8.017173 3.886878 3 9 0 3.942222 9.708333 4.065604 4 8 0 3.113875 5.632787 4.849598 5 1 0 3.282230 5.418406 3.910337 6 7 0 5.206603 7.486689 0.927449 7 7 0 4.349701 6.049025 2.434260 8 7 0 4.957413 7.084180 3.062057 9 7 0 2.067093 7.504721 8.473854 10 7 0 -0.540256 9.410978 15.373989 11 6 0 4.523245 6.339406 1.157385 12 6 0 5.457255 7.928546 2.149207 13 6 0 4.960819 7.154166 4.513307 14 6 0 3.562568 6.916588 5.053941 15 6 0 2.450198 8.030541 4.955520 16 6 0 1.092328 7.559625 4.617160 17 6 0 0.152963 8.435574 4.211285 18 6 0 0.395507 9.854164 4.353777 19 6 0 1.685209 10.264596 4.333224 20 6 0 2.693356 9.394641 4.472596 21 6 0 3.119369 7.537987 6.306972 22 6 0 2.338087 6.871796 7.369179 23 6 0 1.066689 5.465534 8.879424 24 6 0 1.345883 6.720255 9.346062 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409272 6.470507 11.659539 27 6 0 0.024194 7.012948 12.874882 28 6 0 0.174678 8.386434 13.099328 29 6 0 0.712857 9.206868 12.101866 30 6 0 1.092326 8.653140 10.889243 31 6 0 -0.220619 8.953023 14.357326 32 1 0 4.143914 5.700318 0.373424 33 1 0 5.982948 8.833411 2.414342 34 1 0 0.856071 6.508054 4.713148 35 1 0 -0.443287 10.491845 4.628076 36 1 0 3.765217 8.310269 6.711899 37 1 0 0.508578 4.673562 9.356816 38 1 0 0.301069 5.402516 11.506871 39 1 0 -0.386319 6.377532 13.651160 40 1 0 0.830060 10.270086 12.277895 41 1 0 1.509467 9.282299 10.112256 42 1 0 5.360584 8.120261 4.807249 43 1 0 5.603781 6.364143 4.909170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950722 5.303752 0.000000 4 O 2.854390 4.920705 4.232125 0.000000 5 H 3.745875 5.079007 4.343175 0.978015 0.000000 6 N 7.611263 6.969930 4.047515 4.816609 4.108361 7 N 5.598039 5.956651 4.027139 2.744882 1.927687 8 N 5.648621 6.165982 2.987289 2.949657 2.510104 9 N 2.566249 5.587183 5.273014 4.211309 5.162844 10 N 9.354096 11.584013 12.168016 11.763937 12.726640 11 C 6.850007 6.455869 4.488317 4.014732 3.157072 12 C 6.914224 6.766293 3.022505 4.249006 3.759404 13 C 4.685962 6.135704 2.785991 2.416379 2.488794 14 C 3.358841 4.913321 2.985764 1.375219 1.905510 15 C 3.723337 3.689863 2.415175 2.490164 2.933929 16 C 3.612154 2.338420 3.611517 2.802389 3.143261 17 C 4.722776 1.343208 3.999953 4.126749 4.357313 18 C 5.640168 2.402933 3.561391 5.045334 5.310910 19 C 5.841037 3.592330 2.339906 4.874566 5.120046 20 C 5.123991 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871735 3.226642 2.398699 3.203592 22 C 1.742231 5.013173 4.640345 2.912950 3.868764 23 C 1.714200 6.004258 7.031565 4.523101 5.440834 24 C 2.542478 6.113664 6.599456 4.952430 5.915349 25 C 3.988982 7.097655 7.631561 6.409296 7.373598 26 C 4.704868 8.064047 8.979594 7.375090 8.331323 27 C 6.080110 9.111270 10.010965 8.709544 9.670596 28 C 6.765951 9.305029 9.876739 9.180386 10.144142 29 C 6.299484 8.492416 8.675355 8.434118 9.383777 30 C 4.982982 7.359559 7.469766 7.048866 7.997770 31 C 8.196734 10.547380 11.127412 10.608474 11.571649 32 H 7.363194 6.709484 5.453169 4.593656 3.651264 33 H 7.417468 7.262306 2.767077 4.940248 4.603710 34 H 3.020730 2.591208 4.492819 2.425364 2.778144 35 H 6.284107 2.660958 4.490318 6.026021 6.335173 36 H 3.733030 5.617593 2.998131 3.325857 4.055232 37 H 2.445800 6.605173 8.070673 5.293647 6.157278 38 H 4.432134 8.173874 9.336514 7.230780 8.160570 39 H 6.776687 9.925367 11.032380 9.501237 10.452837 40 H 7.123161 8.896003 8.800162 9.049860 9.978375 41 H 4.920448 6.860685 6.531601 6.602169 7.519053 42 H 5.270046 6.508318 2.254719 3.352167 3.524774 43 H 4.698038 6.962085 3.828314 2.595778 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149663 0.000000 10 N 15.666263 14.235554 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400825 12 C 1.323162 2.200120 1.340183 7.188461 14.596664 13 C 3.609621 2.432537 1.452941 4.917567 12.381819 14 C 4.478371 2.869664 2.437475 3.778643 11.382378 15 C 4.911100 3.727099 3.281300 3.577978 10.926707 16 C 5.526893 4.202076 4.193242 3.978349 11.036404 17 C 6.101085 5.144515 5.121497 4.764438 11.226662 18 C 6.363278 5.813715 5.491115 5.028828 11.068746 19 C 5.631722 5.336349 4.736901 4.990748 11.295125 20 C 4.746026 4.253403 3.528995 4.469236 11.370879 21 C 5.770480 4.327657 3.756836 2.409101 9.955489 22 C 7.078303 5.392306 5.045521 1.301668 8.877460 23 C 9.190096 7.256636 7.183280 2.307288 7.767121 24 C 9.293311 7.566140 7.257018 1.377054 6.865379 25 C 10.618516 8.979282 8.586958 2.459695 5.389598 26 C 11.799355 10.040439 9.745711 3.737187 4.831678 27 C 13.031613 11.342210 10.983317 4.876917 3.509229 28 C 13.201683 11.689224 11.194518 5.074807 2.595170 29 C 12.166362 10.800982 10.209810 4.230099 3.509806 30 C 10.840906 9.427547 8.869351 2.846602 4.832451 31 C 14.559069 13.095058 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336009 14.520270 34 H 5.849476 4.196366 4.458591 4.074657 11.136886 35 H 7.392351 6.893780 6.575117 5.478588 10.800571 36 H 6.017952 4.873709 4.030630 2.576241 9.735525 37 H 10.051833 8.035415 8.076336 3.350232 7.729783 38 H 11.846189 9.955986 9.788994 4.091124 5.632956 39 H 13.942878 12.180174 11.882085 5.839032 3.491938 40 H 12.479345 11.273969 10.588518 4.862944 3.493083 41 H 10.062490 8.801852 8.150176 2.480946 5.648341 42 H 3.934206 3.308017 2.069228 4.966887 12.171354 43 H 4.155955 2.792345 2.085203 5.149374 12.511788 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645782 4.114387 2.695701 1.577323 0.000000 16 C 5.022964 5.027870 3.891067 2.589664 1.476503 17 C 5.728838 5.713558 4.984847 3.826590 2.448515 18 C 6.293541 5.847172 5.306365 4.376055 2.812374 19 C 5.792022 4.945239 4.520711 3.905518 2.442020 20 C 4.865550 3.897012 3.187911 2.689655 1.467348 21 C 5.470439 4.785943 2.599132 1.467190 1.586449 22 C 6.606416 6.172036 3.887732 2.619482 2.679741 23 C 8.505370 8.404720 6.089228 4.792628 4.887779 24 C 8.791763 8.376040 6.050748 4.834721 4.713090 25 C 10.189206 9.647027 7.336387 6.189851 5.938088 26 C 11.279947 10.865285 8.500153 7.333225 7.179343 27 C 12.569600 12.058049 9.711134 8.584665 8.344896 28 C 12.872853 12.166364 9.906835 8.852485 8.463230 29 C 11.938302 11.099497 8.935602 7.939741 7.447977 30 C 10.575142 9.796217 7.606887 6.570271 6.118866 31 C 14.267925 13.502814 11.268891 10.247563 9.817240 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062012 4.425213 34 H 5.110778 5.455500 4.160090 2.758290 2.217646 35 H 7.345398 6.894322 6.352766 5.386158 3.812806 36 H 5.942351 4.881277 2.756782 2.175371 2.211875 37 H 9.280261 9.329198 7.031032 5.733476 5.866055 38 H 11.216790 10.978749 8.584374 7.387156 7.378717 39 H 13.423848 12.994149 10.615809 9.476099 9.294753 40 H 12.359434 11.379106 9.330646 8.420099 7.826723 41 H 9.896120 8.990429 6.912959 5.949652 5.389230 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741274 4.074196 3.658811 2.644539 22 C 3.098166 4.146379 4.664846 4.599388 3.857611 23 C 4.748976 5.607812 6.339720 6.639391 6.124057 24 C 4.809505 5.543583 5.970554 6.148662 5.720026 25 C 6.041081 6.588723 6.823361 7.024960 6.759426 26 C 7.158760 7.707378 8.051303 8.348535 8.088248 27 C 8.344443 8.780567 8.989973 9.289355 9.132102 28 C 8.571631 8.888205 8.870606 9.091412 9.043270 29 C 7.673215 7.947934 7.781555 7.900384 7.884377 30 C 6.366695 6.747212 6.681342 6.777145 6.654809 31 C 9.926542 10.166094 10.062935 10.287616 10.314755 32 H 5.547837 6.175637 6.866455 6.523640 5.705730 33 H 5.512994 6.113592 6.001904 4.919447 3.920817 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395128 4.393097 3.715364 2.709101 37 H 5.579826 6.384018 7.202904 7.607931 7.135647 38 H 7.262735 7.902338 8.425725 8.775926 8.434520 39 H 9.230216 9.676653 9.956885 10.306524 10.140680 40 H 8.130329 8.300247 7.946917 7.990564 8.072235 41 H 5.773880 6.113797 5.893048 5.864555 5.763678 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048562 9.453966 10.879269 33 H 5.003077 6.456265 8.792582 8.603286 9.779572 34 H 2.953566 3.063198 4.299892 4.663565 5.987679 35 H 4.923057 5.324889 6.754095 6.299636 6.963317 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758850 4.154232 6.485964 6.219217 7.372964 43 H 3.082866 4.119965 6.095541 6.159750 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912898 13.228059 13.598481 12.713159 11.340803 33 H 11.050921 12.175538 12.169828 11.034557 9.786452 34 H 6.960847 8.219540 8.620941 7.867482 6.542276 35 H 8.144906 8.962760 8.750814 7.671074 6.703817 36 H 6.255097 7.325343 7.327824 6.258796 4.971128 37 H 2.922569 4.252546 5.282358 5.303574 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783815 8.717426 7.449338 43 H 8.518317 9.747066 10.032124 9.150798 7.832880 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007363 5.504140 6.080844 0.000000 35 H 9.852709 7.880559 6.996250 4.191200 0.000000 36 H 8.645957 6.865241 4.864258 3.963094 5.178136 37 H 6.621980 9.745318 9.770927 5.004974 7.557741 38 H 4.582941 11.781756 11.257392 6.905426 8.589130 39 H 2.675684 14.045637 13.147813 9.024890 9.916999 40 H 2.676306 13.175009 11.220783 8.448607 7.758243 41 H 4.595894 10.705875 8.914674 6.105222 5.945796 42 H 11.092669 5.195692 2.573310 4.785259 6.272275 43 H 11.397087 4.810911 3.530612 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279731 0.000000 39 H 8.314088 4.705927 2.453800 0.000000 40 H 6.590625 6.321166 4.956566 4.303187 0.000000 41 H 4.194720 4.776288 4.296265 4.955353 2.475341 42 H 2.491785 7.491346 8.824384 10.690125 8.997663 43 H 3.227625 6.971421 8.518987 10.597352 9.609522 41 42 43 41 H 0.000000 42 H 6.657667 0.000000 43 H 7.235409 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8717026765 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 = 2863.8375547173 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3331 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001301 -0.000000315 -0.000000102 2 9 -0.000000174 -0.000001606 0.000000117 3 9 -0.000001256 0.000001107 -0.000000033 4 8 0.000001091 0.000000603 -0.000000106 5 1 0.000001194 0.000000786 -0.000000115 6 7 0.000000155 0.000001981 -0.000000071 7 7 0.000000750 0.000001620 -0.000000070 8 7 0.000000219 0.000001744 -0.000000044 9 7 0.000000020 -0.000000119 0.000000085 10 7 -0.000000998 -0.000002004 -0.000000046 11 6 0.000000647 0.000001571 -0.000000051 12 6 -0.000000155 0.000002033 0.000000095 13 6 0.000000260 0.000001708 -0.000000085 14 6 0.000000327 0.000000898 -0.000000114 15 6 -0.000000130 0.000000222 0.000000016 16 6 -0.000000007 -0.000000496 -0.000000093 17 6 -0.000000663 -0.000001081 -0.000000004 18 6 -0.000001207 -0.000000717 0.000000242 19 6 -0.000001519 -0.000000287 0.000000204 20 6 -0.000001000 0.000000595 0.000000036 21 6 0.000000045 0.000000597 0.000000047 22 6 0.000000402 0.000000056 -0.000000063 23 6 0.000001213 -0.000000653 -0.000000100 24 6 0.000000490 -0.000000623 -0.000000025 25 6 0.000000198 -0.000000889 -0.000000002 26 6 0.000000721 -0.000001190 -0.000000123 27 6 0.000000339 -0.000001737 -0.000000080 28 6 -0.000000380 -0.000001509 -0.000000118 29 6 -0.000000826 -0.000000957 -0.000000095 30 6 -0.000000603 -0.000000895 0.000000021 31 6 -0.000000865 -0.000001511 0.000000561 32 1 0.000001032 0.000001451 -0.000000122 33 1 -0.000000690 0.000002369 0.000000043 34 1 0.000000604 -0.000000653 -0.000000076 35 1 -0.000001637 -0.000001357 0.000000241 36 1 -0.000000393 0.000000921 0.000000047 37 1 0.000001651 -0.000001039 -0.000000158 38 1 0.000001249 -0.000001265 -0.000000087 39 1 0.000000686 -0.000001773 -0.000000008 40 1 -0.000001507 -0.000000995 0.000000175 41 1 -0.000000949 -0.000000529 0.000000108 42 1 -0.000000310 0.000001901 0.000000025 43 1 0.000000677 0.000002039 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 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 0.000000392 RMS 0.000000090 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 25 96 DE= -1.36D-12 DEPred=-5.81D-12 R= 2.35D-01 Trust test= 2.35D-01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00114 0.00245 0.00310 0.00825 0.01098 Eigenvalues --- 0.01237 0.01444 0.01519 0.01588 0.01811 Eigenvalues --- 0.01878 0.01942 0.01975 0.02048 0.02099 Eigenvalues --- 0.02126 0.02128 0.02153 0.02167 0.02200 Eigenvalues --- 0.02210 0.02224 0.02244 0.02266 0.02438 Eigenvalues --- 0.02505 0.02549 0.02575 0.02689 0.02760 Eigenvalues --- 0.02895 0.03546 0.04870 0.05353 0.05556 Eigenvalues --- 0.05739 0.05960 0.06508 0.07080 0.07480 Eigenvalues --- 0.08166 0.08274 0.09367 0.10420 0.12441 Eigenvalues --- 0.13059 0.14773 0.15574 0.15872 0.15966 Eigenvalues --- 0.16000 0.16008 0.16015 0.16052 0.16206 Eigenvalues --- 0.16666 0.17622 0.18216 0.20549 0.21081 Eigenvalues --- 0.21949 0.22188 0.22855 0.22992 0.23848 Eigenvalues --- 0.24154 0.24368 0.24667 0.24848 0.24998 Eigenvalues --- 0.25040 0.25527 0.26017 0.26814 0.28380 Eigenvalues --- 0.28711 0.29751 0.30487 0.31470 0.32015 Eigenvalues --- 0.32387 0.33275 0.34394 0.34731 0.34980 Eigenvalues --- 0.35033 0.35199 0.35279 0.35376 0.35423 Eigenvalues --- 0.35442 0.35526 0.35585 0.35761 0.35865 Eigenvalues --- 0.35986 0.36214 0.36986 0.40318 0.40925 Eigenvalues --- 0.42361 0.42548 0.43444 0.45868 0.46349 Eigenvalues --- 0.46653 0.47809 0.48360 0.48723 0.49107 Eigenvalues --- 0.50460 0.51371 0.51665 0.53185 0.53514 Eigenvalues --- 0.54657 0.56769 0.57194 0.58539 0.60602 Eigenvalues --- 0.64928 0.68489 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.75782911D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46731 0.53269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00001 -0.00001 2.98070 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R30 2.05750 0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.560850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726912 5.241238 7.313447 2 9 0 -1.081522 8.017153 3.886895 3 9 0 3.942192 9.708331 4.065558 4 8 0 3.113885 5.632788 4.849601 5 1 0 3.282234 5.418409 3.910339 6 7 0 5.206642 7.486677 0.927451 7 7 0 4.349700 6.049037 2.434263 8 7 0 4.957421 7.084187 3.062059 9 7 0 2.067091 7.504725 8.473852 10 7 0 -0.540243 9.410978 15.373994 11 6 0 4.523263 6.339406 1.157388 12 6 0 5.457286 7.928539 2.149209 13 6 0 4.960817 7.154182 4.513309 14 6 0 3.562566 6.916594 5.053938 15 6 0 2.450190 8.030536 4.955509 16 6 0 1.092320 7.559612 4.617153 17 6 0 0.152946 8.435558 4.211294 18 6 0 0.395482 9.854149 4.353795 19 6 0 1.685182 10.264585 4.333227 20 6 0 2.693337 9.394637 4.472580 21 6 0 3.119360 7.537995 6.306966 22 6 0 2.338081 6.871801 7.369175 23 6 0 1.066685 5.465539 8.879420 24 6 0 1.345882 6.720258 9.346059 25 6 0 0.942436 7.281844 10.649989 26 6 0 0.409242 6.470514 11.659527 27 6 0 0.024168 7.012954 12.874871 28 6 0 0.174686 8.386434 13.099330 29 6 0 0.712897 9.206863 12.101881 30 6 0 1.092361 8.653136 10.889257 31 6 0 -0.220608 8.953022 14.357331 32 1 0 4.143932 5.700318 0.373427 33 1 0 5.982991 8.833397 2.414344 34 1 0 0.856072 6.508039 4.713133 35 1 0 -0.443310 10.491824 4.628114 36 1 0 3.765199 8.310285 6.711893 37 1 0 0.508574 4.673565 9.356810 38 1 0 0.301011 5.402528 11.506847 39 1 0 -0.386370 6.377541 13.651139 40 1 0 0.830126 10.270076 12.277921 41 1 0 1.509525 9.282291 10.112279 42 1 0 5.360571 8.120283 4.807247 43 1 0 5.603785 6.364168 4.909181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228218 0.000000 3 F 5.950728 5.303745 0.000000 4 O 2.854390 4.920715 4.232123 0.000000 5 H 3.745873 5.079014 4.343163 0.978015 0.000000 6 N 7.611272 6.969987 4.047505 4.816617 4.108369 7 N 5.598035 5.956660 4.027110 2.744879 1.927686 8 N 5.648624 6.166004 2.987278 2.949659 2.510108 9 N 2.566249 5.587175 5.273038 4.211308 5.162842 10 N 9.354097 11.584005 12.168047 11.763937 12.726639 11 C 6.850009 6.455901 4.488290 4.014735 3.157076 12 C 6.914234 6.766344 3.022509 4.249014 3.759412 13 C 4.685965 6.135713 2.785992 2.416379 2.488799 14 C 3.358843 4.913326 2.985767 1.375219 1.905509 15 C 3.723330 3.689865 2.415177 2.490162 2.933920 16 C 3.612141 2.338420 3.611512 2.802393 3.143256 17 C 4.722753 1.343208 3.999948 4.126756 4.357317 18 C 5.640141 2.402935 3.561390 5.045338 5.310912 19 C 5.841016 3.592327 2.339906 4.874565 5.120042 20 C 5.123985 4.060794 1.350448 3.804013 4.058732 21 C 2.868276 4.871729 3.226657 2.398699 3.203591 22 C 1.742231 5.013161 4.640361 2.912950 3.868762 23 C 1.714200 6.004234 7.031578 4.523101 5.440832 24 C 2.542478 6.113648 6.599477 4.952430 5.915347 25 C 3.988983 7.097642 7.631586 6.409296 7.373597 26 C 4.704868 8.064011 8.979618 7.375091 8.331322 27 C 6.080110 9.111239 10.010991 8.709544 9.670595 28 C 6.765952 9.305020 9.876768 9.180386 10.144141 29 C 6.299485 8.492429 8.675385 8.434117 9.383776 30 C 4.982983 7.359573 7.469795 7.048866 7.997769 31 C 8.196735 10.547372 11.127443 10.608474 11.571648 32 H 7.363194 6.709512 5.453137 4.593658 3.651265 33 H 7.417481 7.262369 2.767106 4.940258 4.603719 34 H 3.020725 2.591209 4.492812 2.425368 2.778135 35 H 6.284070 2.660962 4.490319 6.026021 6.335173 36 H 3.733033 5.617584 2.998157 3.325858 4.055232 37 H 2.445799 6.605146 8.070684 5.293646 6.157275 38 H 4.432134 8.173820 9.336537 7.230782 8.160569 39 H 6.776687 9.925322 11.032405 9.501237 10.452836 40 H 7.123162 8.896031 8.800194 9.049858 9.978374 41 H 4.920450 6.860722 6.531631 6.602168 7.519052 42 H 5.270050 6.508322 2.254727 3.352168 3.524777 43 H 4.698043 6.962094 3.828317 2.595779 2.698470 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173449 6.618607 6.149663 0.000000 10 N 15.666277 14.235548 13.682909 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188473 14.596675 13 C 3.609621 2.432538 1.452941 4.917563 12.381812 14 C 4.478379 2.869658 2.437476 3.778644 11.382378 15 C 4.911116 3.727085 3.281301 3.577985 10.926717 16 C 5.526922 4.202068 4.193250 3.978356 11.036414 17 C 6.101135 5.144519 5.121516 4.764431 11.226657 18 C 6.363334 5.813719 5.491134 5.028811 11.068729 19 C 5.631764 5.336344 4.736913 4.990737 11.295118 20 C 4.746046 4.253388 3.528997 4.469243 11.370890 21 C 5.770491 4.327651 3.756838 2.409101 9.955488 22 C 7.078313 5.392301 5.045522 1.301668 8.877460 23 C 9.190106 7.256632 7.183282 2.307288 7.767123 24 C 9.293322 7.566135 7.257019 1.377054 6.865379 25 C 10.618529 8.979277 8.586958 2.459695 5.389599 26 C 11.799368 10.040435 9.745716 3.737189 4.831678 27 C 13.031626 11.342207 10.983320 4.876919 3.509230 28 C 13.201697 11.689219 11.194517 5.074807 2.595170 29 C 12.166375 10.800975 10.209805 4.230097 3.509807 30 C 10.840918 9.427540 8.869347 2.846600 4.832451 31 C 14.559082 13.095052 12.565337 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147059 33 H 2.151098 3.228110 2.128630 7.336026 14.520286 34 H 5.849494 4.196352 4.458593 4.074672 11.136907 35 H 7.392413 6.893786 6.575135 5.478556 10.800535 36 H 6.017961 4.873705 4.030632 2.576237 9.735520 37 H 10.051842 8.035411 8.076337 3.350232 7.729786 38 H 11.846203 9.955986 9.789003 4.091129 5.632957 39 H 13.942891 12.180172 11.882090 5.839034 3.491940 40 H 12.479358 11.273960 10.588511 4.862941 3.493083 41 H 10.062503 8.801844 8.150168 2.480940 5.648341 42 H 3.934205 3.308016 2.069228 4.966882 12.171345 43 H 4.155950 2.792356 2.085203 5.149364 12.511772 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612679 1.517839 0.000000 15 C 4.645781 4.114407 2.695698 1.577319 0.000000 16 C 5.022972 5.027900 3.891070 2.589665 1.476504 17 C 5.728863 5.713606 4.984854 3.826592 2.448516 18 C 6.293570 5.847225 5.306369 4.376054 2.812374 19 C 5.792037 4.945282 4.520710 3.905514 2.442017 20 C 4.865549 3.897039 3.187909 2.689653 1.467348 21 C 5.470440 4.785955 2.599131 1.467191 1.586449 22 C 6.606418 6.172047 3.887731 2.619482 2.679742 23 C 8.505372 8.404730 6.089228 4.792629 4.887778 24 C 8.791766 8.376052 6.050746 4.834722 4.713095 25 C 10.189209 9.647038 7.336383 6.189852 5.938094 26 C 11.279950 10.865299 8.500156 7.333228 7.179345 27 C 12.569603 12.058063 9.711136 8.584668 8.344899 28 C 12.872857 12.166375 9.906829 8.852485 8.463239 29 C 11.938306 11.099506 8.935589 7.939738 7.447991 30 C 10.575146 9.796226 7.606873 6.570269 6.118880 31 C 14.267929 13.502825 11.268884 10.247563 9.817250 32 H 1.080241 3.137399 4.463143 4.870780 5.412407 33 H 3.151307 1.079551 2.875806 4.062025 4.425244 34 H 5.110778 5.455520 4.160092 2.758292 2.217647 35 H 7.345431 6.894377 6.352765 5.386152 3.812803 36 H 5.942352 4.881288 2.756782 2.175373 2.211876 37 H 9.280263 9.329207 7.031033 5.733476 5.866053 38 H 11.216794 10.978766 8.584385 7.387163 7.378715 39 H 13.423851 12.994164 10.615814 9.476103 9.294754 40 H 12.359437 11.379113 9.330627 8.420095 7.826740 41 H 9.896124 8.990436 6.912939 5.949647 5.389250 42 H 4.146574 2.666699 1.086073 2.177739 2.915537 43 H 3.904368 3.175872 1.092815 2.119600 3.567085 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783699 2.389133 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639095 3.741266 4.074182 3.658798 2.644539 22 C 3.098165 4.146367 4.664826 4.599374 3.857612 23 C 4.748970 5.607792 6.339692 6.639372 6.124055 24 C 4.809507 5.543569 5.970531 6.148648 5.720030 25 C 6.041086 6.588713 6.823340 7.024948 6.759433 26 C 7.158754 7.707350 8.051266 8.348513 8.088250 27 C 8.344440 8.780543 8.989938 9.289335 9.132106 28 C 8.571640 8.888198 8.870587 9.091404 9.043279 29 C 7.673236 7.947944 7.781553 7.900386 7.884392 30 C 6.366716 6.747223 6.681342 6.777148 6.654825 31 C 9.926552 10.166089 10.062918 10.287609 10.314766 32 H 5.547839 6.175657 6.866479 6.523650 5.705723 33 H 5.513035 6.113652 6.001971 4.919509 3.920861 34 H 1.082050 2.112240 3.396723 3.865668 3.430140 35 H 3.310007 2.181167 1.088784 2.160804 3.326644 36 H 3.477891 4.395118 4.393078 3.715348 2.709102 37 H 5.579818 6.383995 7.202874 7.607910 7.135644 38 H 7.262718 7.902296 8.425676 8.775896 8.434517 39 H 9.230207 9.676619 9.956841 10.306499 10.140681 40 H 8.130358 8.300271 7.946929 7.990577 8.072255 41 H 5.773915 6.113827 5.893067 5.864571 5.763700 42 H 4.309113 5.251088 5.278638 4.281497 2.974915 43 H 4.676289 5.872764 6.294032 5.558815 4.224343 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028399 2.508345 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421904 28 C 7.451655 6.309443 5.209121 4.270232 2.794429 29 C 6.492860 5.521979 4.950448 3.765426 2.422061 30 C 5.133191 4.137143 3.768406 2.486312 1.400060 31 C 8.829839 7.727399 6.620210 5.705433 4.229645 32 H 6.295530 7.319423 9.048563 9.453967 10.879270 33 H 5.003095 6.456281 8.792596 8.603303 9.779589 34 H 2.953571 3.063206 4.299896 4.663577 5.987695 35 H 4.923034 5.324858 6.754053 6.299597 6.963278 36 H 1.085130 2.130239 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288249 4.840326 2.737445 2.738096 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953931 6.157759 5.889767 4.632821 3.404748 41 H 4.484924 3.744541 4.035300 2.679158 2.147676 42 H 2.758849 4.154230 6.485964 6.219214 7.372960 43 H 3.082863 4.119961 6.095540 6.159743 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228060 13.598483 12.713163 11.340807 33 H 11.050941 12.175557 12.169844 11.034571 9.786465 34 H 6.960851 8.219547 8.620960 7.867512 6.542307 35 H 8.144848 8.962704 8.750777 7.671059 6.703803 36 H 6.255101 7.325345 7.327820 6.258784 4.971114 37 H 2.922567 4.252545 5.282360 5.303579 4.304205 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736012 9.783808 8.717410 7.449322 43 H 8.518319 9.747064 10.032110 9.150773 7.832856 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007384 5.504134 6.080874 0.000000 35 H 9.852673 7.880589 6.996320 4.191201 0.000000 36 H 8.645952 6.865240 4.864275 3.963099 5.178108 37 H 6.621983 9.745318 9.770940 5.004976 7.557697 38 H 4.582941 11.781756 11.257414 6.905418 8.589058 39 H 2.675684 14.045636 13.147834 9.024890 9.916932 40 H 2.676307 13.175013 11.220794 8.448646 7.758245 41 H 4.595894 10.705880 8.914685 6.105264 5.945805 42 H 11.092661 5.195691 2.573309 4.785259 6.272267 43 H 11.397072 4.810918 3.530595 4.753937 7.326930 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591452 2.279721 0.000000 39 H 8.314094 4.705924 2.453799 0.000000 40 H 6.590607 6.321172 4.956566 4.303187 0.000000 41 H 4.194697 4.776294 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824398 10.690132 8.997640 43 H 3.227622 6.971421 8.519001 10.597357 9.609489 41 42 43 41 H 0.000000 42 H 6.657641 0.000000 43 H 7.235374 1.775805 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): 0.3258598 0.0643688 0.0619615 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 2863.8714560823 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 = 2863.8373081339 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000018 -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 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1203 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1960 1841. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001454 -0.000000178 -0.000000118 2 9 -0.000000328 -0.000001670 0.000000002 3 9 -0.000001035 0.000001304 0.000000128 4 8 0.000001044 0.000000817 0.000000070 5 1 0.000001256 0.000000587 -0.000000349 6 7 -0.000000082 0.000001908 0.000000186 7 7 0.000000952 0.000001395 -0.000000201 8 7 0.000000293 0.000001892 0.000000256 9 7 0.000000026 -0.000000236 -0.000000295 10 7 -0.000000956 -0.000001992 0.000000132 11 6 0.000000668 0.000001648 -0.000000268 12 6 -0.000000195 0.000002122 -0.000000127 13 6 0.000000250 0.000001615 0.000000043 14 6 0.000000310 0.000000942 -0.000000010 15 6 -0.000000581 0.000000239 0.000000053 16 6 0.000000128 -0.000000516 0.000000071 17 6 -0.000000264 -0.000000887 0.000000092 18 6 -0.000001403 -0.000001076 0.000000125 19 6 -0.000001520 0.000000005 0.000000121 20 6 -0.000001153 0.000000304 0.000000064 21 6 0.000000155 0.000000432 0.000000014 22 6 0.000000320 0.000000248 0.000000016 23 6 0.000001041 -0.000000787 -0.000000141 24 6 0.000000634 -0.000000519 -0.000000042 25 6 0.000000157 -0.000000934 0.000000053 26 6 0.000000601 -0.000001201 0.000000066 27 6 0.000000394 -0.000001268 -0.000000062 28 6 -0.000000412 -0.000001417 0.000000166 29 6 -0.000000990 -0.000001294 0.000000237 30 6 -0.000000632 -0.000000665 0.000000109 31 6 -0.000000718 -0.000001763 -0.000000248 32 1 0.000001041 0.000001455 -0.000000124 33 1 -0.000000737 0.000002408 0.000000024 34 1 0.000000594 -0.000000529 -0.000000016 35 1 -0.000001604 -0.000001311 0.000000125 36 1 -0.000000352 0.000000875 -0.000000002 37 1 0.000001599 -0.000001102 -0.000000074 38 1 0.000001285 -0.000001357 -0.000000135 39 1 0.000000723 -0.000001789 -0.000000054 40 1 -0.000001484 -0.000001031 0.000000129 41 1 -0.000000911 -0.000000536 0.000000047 42 1 -0.000000296 0.000001882 -0.000000004 43 1 0.000000726 0.000001982 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 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 0.000000309 RMS 0.000000066 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 25 97 DE= 4.41D-11 DEPred=-2.56D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00140 0.00154 0.00284 0.00948 0.01090 Eigenvalues --- 0.01212 0.01497 0.01520 0.01629 0.01807 Eigenvalues --- 0.01875 0.01937 0.01990 0.02039 0.02101 Eigenvalues --- 0.02124 0.02152 0.02166 0.02184 0.02200 Eigenvalues --- 0.02212 0.02225 0.02236 0.02268 0.02429 Eigenvalues --- 0.02506 0.02523 0.02574 0.02625 0.02803 Eigenvalues --- 0.02931 0.03529 0.04829 0.05302 0.05607 Eigenvalues --- 0.05836 0.06020 0.06642 0.07222 0.07499 Eigenvalues --- 0.08125 0.08265 0.09336 0.10091 0.12407 Eigenvalues --- 0.13000 0.14736 0.15678 0.15876 0.15966 Eigenvalues --- 0.15999 0.16006 0.16016 0.16052 0.16212 Eigenvalues --- 0.16651 0.17760 0.18228 0.20477 0.21103 Eigenvalues --- 0.21981 0.22161 0.22873 0.22984 0.23920 Eigenvalues --- 0.24118 0.24376 0.24638 0.24870 0.24997 Eigenvalues --- 0.25029 0.25520 0.26014 0.26737 0.28541 Eigenvalues --- 0.28753 0.29740 0.30520 0.31528 0.32234 Eigenvalues --- 0.32395 0.33310 0.34397 0.34782 0.34979 Eigenvalues --- 0.35050 0.35185 0.35289 0.35366 0.35423 Eigenvalues --- 0.35438 0.35531 0.35588 0.35757 0.35871 Eigenvalues --- 0.35985 0.36225 0.36987 0.40585 0.40746 Eigenvalues --- 0.42211 0.42551 0.44075 0.45862 0.46474 Eigenvalues --- 0.46625 0.47807 0.48070 0.48794 0.49065 Eigenvalues --- 0.50421 0.51378 0.51724 0.53149 0.53684 Eigenvalues --- 0.54633 0.56752 0.57352 0.58330 0.60630 Eigenvalues --- 0.65018 0.68312 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.75881151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82472 0.17528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000338 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.405819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726956 5.241214 7.313464 2 9 0 -1.081506 8.017218 3.886947 3 9 0 3.942240 9.708324 4.065601 4 8 0 3.113868 5.632782 4.849587 5 1 0 3.282212 5.418406 3.910323 6 7 0 5.206591 7.486684 0.927433 7 7 0 4.349676 6.049026 2.434242 8 7 0 4.957405 7.084169 3.062041 9 7 0 2.067106 7.504714 8.473852 10 7 0 -0.540322 9.410995 15.373952 11 6 0 4.523217 6.339410 1.157368 12 6 0 5.457254 7.928532 2.149192 13 6 0 4.960821 7.154147 4.513291 14 6 0 3.562573 6.916578 5.053935 15 6 0 2.450213 8.030542 4.955532 16 6 0 1.092334 7.559641 4.617188 17 6 0 0.152971 8.435603 4.211336 18 6 0 0.395531 9.854189 4.353837 19 6 0 1.685236 10.264609 4.333265 20 6 0 2.693377 9.394643 4.472613 21 6 0 3.119393 7.537972 6.306974 22 6 0 2.338110 6.871783 7.369182 23 6 0 1.066718 5.465520 8.879432 24 6 0 1.345900 6.720247 9.346062 25 6 0 0.942438 7.281839 10.649983 26 6 0 0.409314 6.470499 11.659549 27 6 0 0.024220 7.012945 12.874884 28 6 0 0.174647 8.386441 13.099305 29 6 0 0.712788 9.206881 12.101828 30 6 0 1.092274 8.653148 10.889213 31 6 0 -0.220669 8.953035 14.357296 32 1 0 4.143875 5.700330 0.373405 33 1 0 5.982961 8.833389 2.414328 34 1 0 0.856068 6.508072 4.713172 35 1 0 -0.443252 10.491877 4.628155 36 1 0 3.765252 8.310246 6.711901 37 1 0 0.508609 4.673548 9.356825 38 1 0 0.301158 5.402501 11.506900 39 1 0 -0.386263 6.377525 13.651176 40 1 0 0.829947 10.270107 12.277838 41 1 0 1.509386 9.282310 10.112212 42 1 0 5.360597 8.120238 4.807235 43 1 0 5.603781 6.364117 4.909145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228258 0.000000 3 F 5.950728 5.303752 0.000000 4 O 2.854390 4.920709 4.232124 0.000000 5 H 3.745876 5.079016 4.343172 0.978015 0.000000 6 N 7.611267 6.969960 4.047513 4.816610 4.108362 7 N 5.598038 5.956666 4.027133 2.744881 1.927686 8 N 5.648618 6.165995 2.987287 2.949657 2.510104 9 N 2.566249 5.587138 5.273016 4.211310 5.162844 10 N 9.354094 11.583902 12.168013 11.763938 12.726638 11 C 6.850010 6.455894 4.488312 4.014732 3.157072 12 C 6.914225 6.766316 3.022507 4.249007 3.759405 13 C 4.685954 6.135709 2.785992 2.416379 2.488795 14 C 3.358840 4.913323 2.985766 1.375219 1.905510 15 C 3.723345 3.689863 2.415175 2.490164 2.933929 16 C 3.612168 2.338420 3.611516 2.802391 3.143265 17 C 4.722790 1.343208 3.999952 4.126752 4.357320 18 C 5.640180 2.402933 3.561390 5.045335 5.310914 19 C 5.841047 3.592330 2.339906 4.874567 5.120049 20 C 5.124000 4.060794 1.350449 3.804014 4.058738 21 C 2.868275 4.871731 3.226648 2.398699 3.203593 22 C 1.742231 5.013158 4.640349 2.912951 3.868765 23 C 1.714200 6.004243 7.031569 4.523101 5.440834 24 C 2.542478 6.113622 6.599458 4.952431 5.915349 25 C 3.988982 7.097590 7.631561 6.409297 7.373598 26 C 4.704867 8.064008 8.979595 7.375091 8.331324 27 C 6.080110 9.111213 10.010965 8.709544 9.670596 28 C 6.765950 9.304934 9.876737 9.180387 10.144141 29 C 6.299482 8.492294 8.675352 8.434119 9.383775 30 C 4.982980 7.359446 7.469764 7.048867 7.997768 31 C 8.196733 10.547275 11.127410 10.608475 11.571647 32 H 7.363199 6.709512 5.453163 4.593657 3.651264 33 H 7.417468 7.262330 2.767084 4.940250 4.603711 34 H 3.020744 2.591208 4.492818 2.425366 2.778149 35 H 6.284119 2.660958 4.490318 6.026021 6.335177 36 H 3.733027 5.617588 2.998140 3.325858 4.055232 37 H 2.445800 6.605162 8.070678 5.293647 6.157278 38 H 4.432134 8.173872 9.336515 7.230779 8.160570 39 H 6.776687 9.925327 11.032379 9.501238 10.452838 40 H 7.123159 8.895854 8.800159 9.049861 9.978372 41 H 4.920446 6.860547 6.531598 6.602169 7.519049 42 H 5.270039 6.508321 2.254723 3.352167 3.524774 43 H 4.698024 6.962090 3.828316 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149665 0.000000 10 N 15.666265 14.235554 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400822 12 C 1.323162 2.200120 1.340183 7.188465 14.596673 13 C 3.609621 2.432537 1.452941 4.917573 12.381837 14 C 4.478374 2.869664 2.437476 3.778644 11.382381 15 C 4.911107 3.727099 3.281302 3.577966 10.926684 16 C 5.526909 4.202082 4.193248 3.978322 11.036351 17 C 6.101110 5.144526 5.121508 4.764400 11.226577 18 C 6.363303 5.813724 5.491124 5.028789 11.068657 19 C 5.631740 5.336354 4.736908 4.990722 11.295066 20 C 4.746035 4.253403 3.528998 4.469223 11.370851 21 C 5.770484 4.327656 3.756836 2.409102 9.955491 22 C 7.078306 5.392306 5.045521 1.301668 8.877460 23 C 9.190099 7.256635 7.183280 2.307289 7.767119 24 C 9.293313 7.566139 7.257019 1.377054 6.865378 25 C 10.618518 8.979281 8.586961 2.459695 5.389597 26 C 11.799356 10.040437 9.745711 3.737184 4.831677 27 C 13.031615 11.342209 10.983318 4.876916 3.509229 28 C 13.201685 11.689224 11.194524 5.074807 2.595170 29 C 12.166365 10.800982 10.209820 4.230102 3.509807 30 C 10.840908 9.427547 8.869360 2.846606 4.832451 31 C 14.559071 13.095058 12.565345 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147047 33 H 2.151098 3.228110 2.128630 7.336015 14.520285 34 H 5.849491 4.196373 4.458597 4.074631 11.136835 35 H 7.392378 6.893790 6.575126 5.478542 10.800457 36 H 6.017954 4.873708 4.030629 2.576248 9.735540 37 H 10.051837 8.035415 8.076336 3.350232 7.729778 38 H 11.846189 9.955983 9.788988 4.091119 5.632957 39 H 13.942879 12.180173 11.882084 5.839029 3.491938 40 H 12.479348 11.273970 10.588533 4.862949 3.493083 41 H 10.062493 8.801852 8.150189 2.480953 5.648342 42 H 3.934205 3.308017 2.069228 4.966893 12.171376 43 H 4.155953 2.792348 2.085203 5.149384 12.511820 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645786 4.114394 2.695700 1.577322 0.000000 16 C 5.022976 5.027883 3.891069 2.589664 1.476503 17 C 5.728857 5.713578 4.984850 3.826591 2.448514 18 C 6.293560 5.847192 5.306367 4.376055 2.812373 19 C 5.792034 4.945255 4.520712 3.905518 2.442020 20 C 4.865554 3.897022 3.187911 2.689655 1.467348 21 C 5.470441 4.785946 2.599130 1.467190 1.586450 22 C 6.606418 6.172039 3.887732 2.619482 2.679738 23 C 8.505372 8.404722 6.089227 4.792628 4.887779 24 C 8.791763 8.376044 6.050752 4.834722 4.713081 25 C 10.189205 9.647031 7.336395 6.189852 5.938073 26 C 11.279947 10.865286 8.500153 7.333223 7.179335 27 C 12.569599 12.058052 9.711138 8.584665 8.344884 28 C 12.872850 12.166371 9.906849 8.852487 8.463209 29 C 11.938298 11.099508 8.935625 7.939745 7.447950 30 C 10.575139 9.796227 7.606907 6.570275 6.118840 31 C 14.267922 13.502822 11.268907 10.247565 9.817218 32 H 1.080241 3.137399 4.463143 4.870784 5.412418 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110791 5.455512 4.160092 2.758290 2.217646 35 H 7.345418 6.894342 6.352766 5.386157 3.812805 36 H 5.942352 4.881279 2.756780 2.175371 2.211875 37 H 9.280263 9.329201 7.031031 5.733475 5.866057 38 H 11.216791 10.978745 8.584363 7.387151 7.378717 39 H 13.423848 12.994150 10.615808 9.476098 9.294745 40 H 12.359429 11.379121 9.330676 8.420105 7.826690 41 H 9.896115 8.990443 6.912988 5.949658 5.389196 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175878 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741269 4.074191 3.658809 2.644540 22 C 3.098157 4.146366 4.664833 4.599381 3.857609 23 C 4.748970 5.607801 6.339709 6.639386 6.124057 24 C 4.809482 5.543548 5.970520 6.148641 5.720017 25 C 6.041047 6.588672 6.823309 7.024926 6.759410 26 C 7.158742 7.707348 8.051272 8.348514 8.088239 27 C 8.344416 8.780523 8.989927 9.289324 9.132089 28 C 8.571584 8.888131 8.870529 9.091362 9.043245 29 C 7.673153 7.947837 7.781454 7.900317 7.884345 30 C 6.366635 6.747121 6.681249 6.777083 6.654780 31 C 9.926491 10.166014 10.062851 10.287560 10.314729 32 H 5.547850 6.175658 6.866474 6.523653 5.705734 33 H 5.513008 6.113612 6.001925 4.919466 3.920829 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477890 4.395123 4.393090 3.715361 2.709103 37 H 5.579823 6.384011 7.202897 7.607928 7.135648 38 H 7.262736 7.902336 8.425719 8.775922 8.434518 39 H 9.230199 9.676623 9.956852 10.306502 10.140670 40 H 8.130254 8.300129 7.946792 7.990481 8.072196 41 H 5.773804 6.113682 5.892928 5.864475 5.763639 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676288 5.872761 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950442 3.765425 2.422061 30 C 5.133200 4.137146 3.768400 2.486312 1.400060 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295533 7.319425 9.048564 9.453965 10.879265 33 H 5.003081 6.456269 8.792585 8.603292 9.779580 34 H 2.953564 3.063188 4.299884 4.663541 5.987645 35 H 4.923050 5.324873 6.754082 6.299595 6.963252 36 H 1.085130 2.130242 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288236 4.840317 2.737452 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632821 3.404748 41 H 4.484939 3.744548 4.035293 2.679157 2.147676 42 H 2.758849 4.154232 6.485963 6.219222 7.372974 43 H 3.082863 4.119965 6.095539 6.159757 7.451681 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228057 13.598474 12.713149 11.340794 33 H 11.050923 12.175543 12.169840 11.034576 9.786469 34 H 6.960830 8.219514 8.620895 7.867422 6.542218 35 H 8.144866 8.962702 8.750717 7.670947 6.703701 36 H 6.255095 7.325345 7.327836 6.258818 4.971149 37 H 2.922572 4.252546 5.282353 5.303568 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613423 9.736015 9.783832 8.717454 7.449364 43 H 8.518319 9.747075 10.032149 9.150836 7.832915 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458596 4.166973 0.000000 34 H 10.007314 5.504153 6.080856 0.000000 35 H 9.852601 7.880581 6.996272 4.191200 0.000000 36 H 8.645971 6.865242 4.864261 3.963092 5.178128 37 H 6.621976 9.745321 9.770930 5.004970 7.557732 38 H 4.582942 11.781760 11.257385 6.905429 8.589122 39 H 2.675683 14.045637 13.147814 9.024873 9.916957 40 H 2.676306 13.174995 11.220808 8.448536 7.758084 41 H 4.595894 10.705862 8.914697 6.105150 5.945648 42 H 11.092689 5.195692 2.573310 4.785260 6.272272 43 H 11.397116 4.810912 3.530608 4.753936 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591429 2.279743 0.000000 39 H 8.314086 4.705930 2.453801 0.000000 40 H 6.590654 6.321158 4.956566 4.303187 0.000000 41 H 4.194754 4.776280 4.296264 4.955353 2.475341 42 H 2.491783 7.491344 8.824371 10.690123 8.997702 43 H 3.227621 6.971417 8.518971 10.597354 9.609572 41 42 43 41 H 0.000000 42 H 6.657704 0.000000 43 H 7.235456 1.775805 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): 0.3258611 0.0643692 0.0619615 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 2863.8725336453 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 = 2863.8383856667 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000022 0.000032 -0.000020 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 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2929 1785. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001300 -0.000000331 -0.000000123 2 9 -0.000000225 -0.000001644 0.000000041 3 9 -0.000001197 0.000001140 0.000000095 4 8 0.000001075 0.000000575 -0.000000214 5 1 0.000001183 0.000000820 -0.000000002 6 7 0.000000056 0.000002091 -0.000000086 7 7 0.000000836 0.000001495 -0.000000059 8 7 0.000000360 0.000001770 -0.000000063 9 7 0.000000111 -0.000000107 0.000000033 10 7 -0.000001006 -0.000001910 0.000000190 11 6 0.000000710 0.000001598 -0.000000052 12 6 -0.000000275 0.000002038 -0.000000015 13 6 0.000000226 0.000001729 -0.000000084 14 6 0.000000381 0.000000950 -0.000000038 15 6 -0.000000172 0.000000079 0.000000154 16 6 -0.000000072 -0.000000401 -0.000000016 17 6 -0.000000493 -0.000001196 0.000000008 18 6 -0.000001257 -0.000000545 0.000000055 19 6 -0.000001576 -0.000000376 0.000000144 20 6 -0.000000947 0.000000549 0.000000125 21 6 -0.000000058 0.000000711 -0.000000079 22 6 0.000000390 0.000000072 -0.000000007 23 6 0.000001203 -0.000000719 -0.000000128 24 6 0.000000479 -0.000000588 -0.000000023 25 6 0.000000195 -0.000000866 -0.000000056 26 6 0.000000631 -0.000001272 -0.000000045 27 6 0.000000317 -0.000001504 0.000000023 28 6 -0.000000441 -0.000001375 0.000000106 29 6 -0.000000889 -0.000001056 0.000000140 30 6 -0.000000560 -0.000000813 0.000000055 31 6 -0.000000699 -0.000001826 -0.000000089 32 1 0.000001034 0.000001440 -0.000000089 33 1 -0.000000709 0.000002340 0.000000077 34 1 0.000000613 -0.000000627 -0.000000076 35 1 -0.000001628 -0.000001386 0.000000197 36 1 -0.000000425 0.000000889 0.000000068 37 1 0.000001662 -0.000001041 -0.000000165 38 1 0.000001196 -0.000001249 -0.000000111 39 1 0.000000681 -0.000001768 -0.000000086 40 1 -0.000001446 -0.000001054 0.000000147 41 1 -0.000000916 -0.000000543 0.000000100 42 1 -0.000000304 0.000001873 0.000000026 43 1 0.000000658 0.000002037 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 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 0.000000168 RMS 0.000000044 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 25 98 DE= -1.55D-11 DEPred=-2.41D-11 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00085 0.00184 0.00307 0.00906 0.01093 Eigenvalues --- 0.01230 0.01498 0.01530 0.01629 0.01810 Eigenvalues --- 0.01877 0.01940 0.01980 0.02054 0.02101 Eigenvalues --- 0.02123 0.02152 0.02166 0.02190 0.02200 Eigenvalues --- 0.02211 0.02220 0.02242 0.02268 0.02436 Eigenvalues --- 0.02507 0.02525 0.02585 0.02632 0.02836 Eigenvalues --- 0.02913 0.03557 0.04994 0.05447 0.05576 Eigenvalues --- 0.05835 0.06055 0.06664 0.07239 0.07535 Eigenvalues --- 0.08221 0.08284 0.09360 0.10302 0.12422 Eigenvalues --- 0.13072 0.14935 0.15678 0.15868 0.15968 Eigenvalues --- 0.16000 0.16008 0.16016 0.16049 0.16211 Eigenvalues --- 0.16692 0.17682 0.18267 0.20458 0.21091 Eigenvalues --- 0.21972 0.22313 0.22831 0.22965 0.23894 Eigenvalues --- 0.24154 0.24384 0.24667 0.24852 0.24972 Eigenvalues --- 0.25009 0.25544 0.26007 0.26876 0.28467 Eigenvalues --- 0.28722 0.29795 0.30659 0.31621 0.32275 Eigenvalues --- 0.32347 0.33297 0.34396 0.34794 0.34982 Eigenvalues --- 0.35046 0.35204 0.35277 0.35358 0.35426 Eigenvalues --- 0.35444 0.35538 0.35587 0.35759 0.35866 Eigenvalues --- 0.35986 0.36215 0.36917 0.40304 0.40748 Eigenvalues --- 0.42250 0.42550 0.43955 0.45870 0.46385 Eigenvalues --- 0.46655 0.47806 0.48302 0.48635 0.49078 Eigenvalues --- 0.50480 0.51267 0.51760 0.53093 0.53649 Eigenvalues --- 0.54684 0.56761 0.57370 0.58303 0.60542 Eigenvalues --- 0.64962 0.68328 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.99259418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40164 0.59836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000271 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.998029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726918 5.241232 7.313453 2 9 0 -1.081505 8.017162 3.886872 3 9 0 3.942217 9.708334 4.065604 4 8 0 3.113879 5.632787 4.849600 5 1 0 3.282234 5.418406 3.910339 6 7 0 5.206605 7.486692 0.927450 7 7 0 4.349704 6.049028 2.434262 8 7 0 4.957415 7.084184 3.062059 9 7 0 2.067092 7.504721 8.473854 10 7 0 -0.540250 9.410979 15.373992 11 6 0 4.523247 6.339409 1.157387 12 6 0 5.457255 7.928550 2.149209 13 6 0 4.960819 7.154170 4.513309 14 6 0 3.562568 6.916589 5.053942 15 6 0 2.450195 8.030540 4.955518 16 6 0 1.092327 7.559619 4.617157 17 6 0 0.152961 8.435566 4.211280 18 6 0 0.395500 9.854157 4.353770 19 6 0 1.685202 10.264593 4.333219 20 6 0 2.693350 9.394640 4.472593 21 6 0 3.119366 7.537988 6.306971 22 6 0 2.338085 6.871796 7.369179 23 6 0 1.066688 5.465535 8.879424 24 6 0 1.345883 6.720255 9.346062 25 6 0 0.942436 7.281842 10.649991 26 6 0 0.409258 6.470510 11.659535 27 6 0 0.024182 7.012951 12.874878 28 6 0 0.174682 8.386434 13.099330 29 6 0 0.712875 9.206866 12.101874 30 6 0 1.092342 8.653138 10.889251 31 6 0 -0.220614 8.953023 14.357329 32 1 0 4.143918 5.700319 0.373426 33 1 0 5.982948 8.833415 2.414344 34 1 0 0.856072 6.508049 4.713146 35 1 0 -0.443295 10.491836 4.628067 36 1 0 3.765211 8.310273 6.711899 37 1 0 0.508577 4.673562 9.356816 38 1 0 0.301043 5.402521 11.506862 39 1 0 -0.386343 6.377537 13.651152 40 1 0 0.830091 10.270082 12.277908 41 1 0 1.509495 9.282295 10.112267 42 1 0 5.360582 8.120266 4.807251 43 1 0 5.603782 6.364148 4.909172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950720 5.303753 0.000000 4 O 2.854391 4.920705 4.232125 0.000000 5 H 3.745876 5.079006 4.343175 0.978015 0.000000 6 N 7.611264 6.969928 4.047515 4.816609 4.108362 7 N 5.598039 5.956648 4.027138 2.744882 1.927688 8 N 5.648622 6.165980 2.987289 2.949658 2.510105 9 N 2.566249 5.587188 5.273013 4.211309 5.162844 10 N 9.354096 11.584024 12.168014 11.763937 12.726640 11 C 6.850008 6.455865 4.488316 4.014732 3.157072 12 C 6.914225 6.766292 3.022506 4.249006 3.759404 13 C 4.685963 6.135703 2.785991 2.416379 2.488795 14 C 3.358842 4.913321 2.985764 1.375219 1.905510 15 C 3.723335 3.689863 2.415175 2.490164 2.933928 16 C 3.612151 2.338420 3.611517 2.802389 3.143259 17 C 4.722773 1.343208 3.999953 4.126749 4.357312 18 C 5.640166 2.402933 3.561391 5.045334 5.310908 19 C 5.841035 3.592330 2.339906 4.874566 5.120046 20 C 5.123990 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871735 3.226641 2.398698 3.203592 22 C 1.742231 5.013175 4.640344 2.912950 3.868764 23 C 1.714200 6.004258 7.031563 4.523102 5.440834 24 C 2.542478 6.113668 6.599455 4.952431 5.915349 25 C 3.988983 7.097662 7.631559 6.409297 7.373599 26 C 4.704868 8.064044 8.979593 7.375092 8.331324 27 C 6.080110 9.111270 10.010964 8.709545 9.670597 28 C 6.765951 9.305039 9.876737 9.180387 10.144143 29 C 6.299484 8.492435 8.675353 8.434118 9.383778 30 C 4.982982 7.359578 7.469764 7.048866 7.997770 31 C 8.196734 10.547390 11.127410 10.608474 11.571649 32 H 7.363194 6.709479 5.453168 4.593656 3.651264 33 H 7.417469 7.262307 2.767079 4.940248 4.603711 34 H 3.020727 2.591208 4.492819 2.425364 2.778143 35 H 6.284104 2.660957 4.490318 6.026021 6.335171 36 H 3.733031 5.617593 2.998129 3.325857 4.055232 37 H 2.445799 6.605173 8.070671 5.293647 6.157278 38 H 4.432134 8.173863 9.336514 7.230782 8.160571 39 H 6.776687 9.925361 11.032378 9.501238 10.452838 40 H 7.123162 8.896029 8.800160 9.049859 9.978375 41 H 4.920449 6.860713 6.531599 6.602168 7.519053 42 H 5.270047 6.508319 2.254719 3.352167 3.524774 43 H 4.698040 6.962084 3.828314 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149662 0.000000 10 N 15.666262 14.235553 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400825 12 C 1.323162 2.200120 1.340183 7.188461 14.596662 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478371 2.869664 2.437475 3.778643 11.382377 15 C 4.911099 3.727097 3.281300 3.577980 10.926709 16 C 5.526892 4.202073 4.193241 3.978353 11.036409 17 C 6.101083 5.144512 5.121496 4.764442 11.226670 18 C 6.363276 5.813711 5.491114 5.028832 11.068754 19 C 5.631720 5.336346 4.736901 4.990750 11.295130 20 C 4.746025 4.253401 3.528994 4.469237 11.370880 21 C 5.770480 4.327656 3.756836 2.409101 9.955488 22 C 7.078303 5.392306 5.045521 1.301667 8.877460 23 C 9.190097 7.256637 7.183281 2.307288 7.767122 24 C 9.293311 7.566139 7.257018 1.377054 6.865379 25 C 10.618516 8.979282 8.586957 2.459695 5.389598 26 C 11.799356 10.040439 9.745713 3.737188 4.831677 27 C 13.031614 11.342211 10.983318 4.876918 3.509229 28 C 13.201683 11.689223 11.194517 5.074807 2.595170 29 C 12.166361 10.800981 10.209807 4.230098 3.509806 30 C 10.840905 9.427546 8.869348 2.846601 4.832451 31 C 14.559068 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147055 33 H 2.151098 3.228110 2.128630 7.336008 14.520268 34 H 5.849476 4.196364 4.458590 4.074660 11.136891 35 H 7.392349 6.893777 6.575115 5.478593 10.800581 36 H 6.017952 4.873709 4.030630 2.576239 9.735523 37 H 10.051834 8.035416 8.076337 3.350232 7.729784 38 H 11.846192 9.955988 9.788998 4.091126 5.632956 39 H 13.942879 12.180175 11.882087 5.839033 3.491938 40 H 12.479343 11.273967 10.588514 4.862943 3.493083 41 H 10.062488 8.801850 8.150171 2.480943 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171351 43 H 4.155955 2.792346 2.085203 5.149373 12.511785 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645780 4.114387 2.695701 1.577323 0.000000 16 C 5.022961 5.027870 3.891067 2.589664 1.476502 17 C 5.728834 5.713557 4.984846 3.826590 2.448514 18 C 6.293537 5.847171 5.306365 4.376056 2.812374 19 C 5.792019 4.945238 4.520711 3.905519 2.442020 20 C 4.865548 3.897012 3.187911 2.689655 1.467348 21 C 5.470438 4.785943 2.599132 1.467190 1.586449 22 C 6.606416 6.172037 3.887732 2.619482 2.679741 23 C 8.505370 8.404721 6.089229 4.792629 4.887779 24 C 8.791763 8.376041 6.050748 4.834722 4.713091 25 C 10.189206 9.647026 7.336386 6.189851 5.938089 26 C 11.279948 10.865287 8.500156 7.333226 7.179343 27 C 12.569600 12.058051 9.711136 8.584666 8.344896 28 C 12.872853 12.166363 9.906833 8.852484 8.463232 29 C 11.938302 11.099494 8.935598 7.939739 7.447981 30 C 10.575142 9.796215 7.606882 6.570269 6.118870 31 C 14.267924 13.502812 11.268889 10.247562 9.817242 32 H 1.080241 3.137399 4.463142 4.870782 5.412411 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110776 5.455500 4.160090 2.758290 2.217645 35 H 7.345394 6.894321 6.352766 5.386158 3.812806 36 H 5.942350 4.881277 2.756782 2.175371 2.211875 37 H 9.280262 9.329199 7.031033 5.733476 5.866055 38 H 11.216791 10.978753 8.584379 7.387159 7.378716 39 H 13.423848 12.994152 10.615812 9.476101 9.294752 40 H 12.359433 11.379102 9.330638 8.420096 7.826728 41 H 9.896119 8.990425 6.912951 5.949649 5.389236 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175881 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741274 4.074196 3.658811 2.644539 22 C 3.098166 4.146380 4.664847 4.599389 3.857610 23 C 4.748976 5.607812 6.339719 6.639390 6.124055 24 C 4.809508 5.543586 5.970556 6.148664 5.720026 25 C 6.041085 6.588729 6.823366 7.024963 6.759427 26 C 7.158759 7.707376 8.051302 8.348533 8.088247 27 C 8.344443 8.780567 8.989972 9.289354 9.132102 28 C 8.571636 8.888212 8.870613 9.091416 9.043271 29 C 7.673225 7.947949 7.781569 7.900393 7.884381 30 C 6.366705 6.747227 6.681357 6.777154 6.654813 31 C 9.926547 10.166102 10.062943 10.287620 10.314757 32 H 5.547834 6.175632 6.866450 6.523637 5.705727 33 H 5.512995 6.113592 6.001904 4.919448 3.920818 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395128 4.393096 3.715363 2.709100 37 H 5.579826 6.384017 7.202903 7.607930 7.135645 38 H 7.262729 7.902330 8.425717 8.775921 8.434517 39 H 9.230214 9.676648 9.956881 10.306521 10.140678 40 H 8.130342 8.300267 7.946937 7.990577 8.072240 41 H 5.773896 6.113820 5.893072 5.864570 5.763684 42 H 4.309113 5.251087 5.278641 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295529 7.319423 9.048562 9.453966 10.879269 33 H 5.003077 6.456266 8.792582 8.603287 9.779572 34 H 2.953566 3.063199 4.299892 4.663567 5.987682 35 H 4.923057 5.324890 6.754095 6.299640 6.963324 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889765 4.632821 3.404748 41 H 4.484927 3.744542 4.035299 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219216 7.372963 43 H 3.082866 4.119966 6.095542 6.159749 7.451665 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228058 13.598481 12.713159 11.340803 33 H 11.050923 12.175539 12.169827 11.034554 9.786448 34 H 6.960846 8.219540 8.620946 7.867492 6.542286 35 H 8.144904 8.962760 8.750823 7.671094 6.703836 36 H 6.255099 7.325344 7.327822 6.258791 4.971122 37 H 2.922568 4.252545 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783812 8.717420 7.449332 43 H 8.518321 9.747069 10.032121 9.150791 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007368 5.504137 6.080845 0.000000 35 H 9.852719 7.880553 6.996251 4.191200 0.000000 36 H 8.645955 6.865240 4.864259 3.963094 5.178137 37 H 6.621981 9.745318 9.770928 5.004974 7.557740 38 H 4.582941 11.781756 11.257396 6.905420 8.589121 39 H 2.675683 14.045636 13.147816 9.024887 9.916994 40 H 2.676306 13.175009 11.220777 8.448620 7.758270 41 H 4.595894 10.705875 8.914668 6.105237 5.945825 42 H 11.092665 5.195692 2.573310 4.785259 6.272276 43 H 11.397084 4.810912 3.530612 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279726 0.000000 39 H 8.314091 4.705926 2.453800 0.000000 40 H 6.590617 6.321169 4.956566 4.303187 0.000000 41 H 4.194710 4.776291 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824390 10.690128 8.997654 43 H 3.227626 6.971422 8.518995 10.597357 9.609511 41 42 43 41 H 0.000000 42 H 6.657656 0.000000 43 H 7.235397 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716507671 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 = 2863.8375028098 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000013 -0.000017 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 1772. 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 3.33D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001331 -0.000000237 -0.000000122 2 9 -0.000000289 -0.000001691 0.000000025 3 9 -0.000001209 0.000001163 0.000000101 4 8 0.000001115 0.000000645 -0.000000051 5 1 0.000001210 0.000000763 -0.000000153 6 7 0.000000024 0.000002010 -0.000000009 7 7 0.000000860 0.000001457 -0.000000113 8 7 0.000000238 0.000001784 -0.000000038 9 7 0.000000020 -0.000000163 -0.000000015 10 7 -0.000000982 -0.000001973 0.000000067 11 6 0.000000669 0.000001583 -0.000000057 12 6 -0.000000163 0.000002092 0.000000059 13 6 0.000000196 0.000001688 0.000000028 14 6 0.000000237 0.000000935 -0.000000070 15 6 -0.000000215 0.000000282 0.000000016 16 6 -0.000000010 -0.000000468 -0.000000014 17 6 -0.000000403 -0.000000986 0.000000044 18 6 -0.000001216 -0.000000861 0.000000148 19 6 -0.000001539 -0.000000181 0.000000151 20 6 -0.000001076 0.000000464 0.000000048 21 6 0.000000076 0.000000497 0.000000044 22 6 0.000000441 0.000000099 -0.000000065 23 6 0.000001220 -0.000000696 -0.000000089 24 6 0.000000469 -0.000000594 -0.000000031 25 6 0.000000191 -0.000000879 0.000000009 26 6 0.000000654 -0.000001212 -0.000000084 27 6 0.000000364 -0.000001485 -0.000000042 28 6 -0.000000424 -0.000001461 0.000000046 29 6 -0.000000887 -0.000001101 0.000000075 30 6 -0.000000591 -0.000000832 0.000000040 31 6 -0.000000769 -0.000001672 0.000000168 32 1 0.000001037 0.000001450 -0.000000126 33 1 -0.000000712 0.000002387 0.000000041 34 1 0.000000591 -0.000000645 -0.000000057 35 1 -0.000001635 -0.000001324 0.000000166 36 1 -0.000000384 0.000000911 0.000000028 37 1 0.000001628 -0.000001059 -0.000000135 38 1 0.000001262 -0.000001305 -0.000000114 39 1 0.000000710 -0.000001791 -0.000000040 40 1 -0.000001504 -0.000001009 0.000000137 41 1 -0.000000949 -0.000000529 0.000000072 42 1 -0.000000295 0.000001915 0.000000012 43 1 0.000000710 0.000002030 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 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 0.000000081 RMS 0.000000022 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 25 99 DE= -4.18D-11 DEPred=-4.00D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00150 0.00180 0.00281 0.00902 0.01089 Eigenvalues --- 0.01218 0.01493 0.01514 0.01611 0.01809 Eigenvalues --- 0.01878 0.01938 0.01981 0.02046 0.02101 Eigenvalues --- 0.02124 0.02152 0.02163 0.02166 0.02200 Eigenvalues --- 0.02211 0.02220 0.02244 0.02266 0.02436 Eigenvalues --- 0.02508 0.02523 0.02587 0.02630 0.02811 Eigenvalues --- 0.02952 0.03552 0.04996 0.05357 0.05619 Eigenvalues --- 0.05808 0.06001 0.06601 0.07128 0.07502 Eigenvalues --- 0.08120 0.08258 0.09348 0.10160 0.12380 Eigenvalues --- 0.13037 0.14920 0.15641 0.15876 0.15967 Eigenvalues --- 0.16000 0.16008 0.16016 0.16049 0.16218 Eigenvalues --- 0.16686 0.17688 0.18224 0.20467 0.21093 Eigenvalues --- 0.21959 0.22177 0.22867 0.22979 0.23879 Eigenvalues --- 0.24146 0.24371 0.24677 0.24867 0.24998 Eigenvalues --- 0.25022 0.25574 0.26005 0.26898 0.28514 Eigenvalues --- 0.28783 0.29825 0.30556 0.31613 0.32115 Eigenvalues --- 0.32390 0.33292 0.34408 0.34756 0.34980 Eigenvalues --- 0.35051 0.35201 0.35283 0.35371 0.35424 Eigenvalues --- 0.35442 0.35533 0.35587 0.35760 0.35857 Eigenvalues --- 0.35986 0.36232 0.37025 0.40500 0.40831 Eigenvalues --- 0.42232 0.42551 0.43886 0.45872 0.46423 Eigenvalues --- 0.46657 0.47804 0.48372 0.48792 0.49118 Eigenvalues --- 0.50482 0.51320 0.51746 0.53129 0.53618 Eigenvalues --- 0.54633 0.56784 0.57268 0.58402 0.60603 Eigenvalues --- 0.65033 0.68417 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.75388353D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73036 0.26964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.830519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726926 5.241229 7.313455 2 9 0 -1.081508 8.017178 3.886893 3 9 0 3.942220 9.708331 4.065596 4 8 0 3.113875 5.632786 4.849596 5 1 0 3.282227 5.418406 3.910334 6 7 0 5.206608 7.486686 0.927447 7 7 0 4.349698 6.049026 2.434258 8 7 0 4.957413 7.084179 3.062055 9 7 0 2.067094 7.504720 8.473852 10 7 0 -0.540265 9.410981 15.373983 11 6 0 4.523245 6.339406 1.157382 12 6 0 5.457260 7.928542 2.149205 13 6 0 4.960818 7.154165 4.513305 14 6 0 3.562568 6.916587 5.053939 15 6 0 2.450199 8.030541 4.955520 16 6 0 1.092328 7.559626 4.617163 17 6 0 0.152961 8.435577 4.211296 18 6 0 0.395506 9.854166 4.353792 19 6 0 1.685208 10.264597 4.333233 20 6 0 2.693356 9.394641 4.472597 21 6 0 3.119371 7.537985 6.306971 22 6 0 2.338089 6.871794 7.369178 23 6 0 1.066693 5.465532 8.879425 24 6 0 1.345886 6.720254 9.346061 25 6 0 0.942435 7.281842 10.649988 26 6 0 0.409274 6.470507 11.659539 27 6 0 0.024195 7.012949 12.874880 28 6 0 0.174674 8.386435 13.099324 29 6 0 0.712852 9.206870 12.101862 30 6 0 1.092323 8.653141 10.889240 31 6 0 -0.220626 8.953025 14.357321 32 1 0 4.143913 5.700318 0.373421 33 1 0 5.982957 8.833405 2.414340 34 1 0 0.856070 6.508055 4.713148 35 1 0 -0.443285 10.491847 4.628100 36 1 0 3.765220 8.310268 6.711898 37 1 0 0.508583 4.673560 9.356817 38 1 0 0.301075 5.402516 11.506872 39 1 0 -0.386318 6.377532 13.651159 40 1 0 0.830052 10.270088 12.277889 41 1 0 1.509463 9.282299 10.112252 42 1 0 5.360584 8.120261 4.807246 43 1 0 5.603781 6.364142 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228242 0.000000 3 F 5.950724 5.303751 0.000000 4 O 2.854390 4.920707 4.232125 0.000000 5 H 3.745875 5.079011 4.343174 0.978015 0.000000 6 N 7.611266 6.969946 4.047514 4.816610 4.108363 7 N 5.598039 5.956658 4.027135 2.744882 1.927687 8 N 5.648621 6.165989 2.987288 2.949658 2.510105 9 N 2.566249 5.587173 5.273019 4.211309 5.162844 10 N 9.354096 11.583992 12.168020 11.763937 12.726639 11 C 6.850009 6.455881 4.488313 4.014732 3.157073 12 C 6.914226 6.766306 3.022507 4.249007 3.759405 13 C 4.685961 6.135706 2.785992 2.416379 2.488795 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723337 3.689864 2.415176 2.490163 2.933928 16 C 3.612155 2.338420 3.611516 2.802390 3.143261 17 C 4.722776 1.343208 3.999952 4.126751 4.357316 18 C 5.640166 2.402934 3.561391 5.045335 5.310912 19 C 5.841035 3.592329 2.339906 4.874566 5.120047 20 C 5.123992 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871733 3.226646 2.398699 3.203592 22 C 1.742231 5.013169 4.640349 2.912950 3.868764 23 C 1.714200 6.004252 7.031568 4.523101 5.440834 24 C 2.542478 6.113654 6.599460 4.952431 5.915349 25 C 3.988982 7.097642 7.631565 6.409296 7.373598 26 C 4.704868 8.064034 8.979598 7.375091 8.331323 27 C 6.080110 9.111255 10.010969 8.709544 9.670596 28 C 6.765951 9.305011 9.876743 9.180386 10.144142 29 C 6.299484 8.492397 8.675359 8.434118 9.383777 30 C 4.982982 7.359541 7.469770 7.048866 7.997770 31 C 8.196734 10.547360 11.127416 10.608474 11.571649 32 H 7.363196 6.709497 5.453164 4.593657 3.651264 33 H 7.417470 7.262320 2.767083 4.940250 4.603711 34 H 3.020734 2.591208 4.492818 2.425365 2.778144 35 H 6.284102 2.660959 4.490318 6.026020 6.335174 36 H 3.733030 5.617591 2.998138 3.325857 4.055232 37 H 2.445800 6.605168 8.070676 5.293647 6.157278 38 H 4.432134 8.173865 9.336519 7.230781 8.160570 39 H 6.776687 9.925352 11.032384 9.501237 10.452838 40 H 7.123161 8.895981 8.800166 9.049860 9.978375 41 H 4.920448 6.860667 6.531605 6.602169 7.519052 42 H 5.270045 6.508319 2.254722 3.352167 3.524775 43 H 4.698036 6.962087 3.828316 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149663 0.000000 10 N 15.666266 14.235553 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596667 13 C 3.609621 2.432537 1.452941 4.917567 12.381820 14 C 4.478373 2.869663 2.437475 3.778643 11.382378 15 C 4.911104 3.727098 3.281301 3.577977 10.926704 16 C 5.526901 4.202077 4.193245 3.978346 11.036396 17 C 6.101099 5.144520 5.121503 4.764429 11.226645 18 C 6.363294 5.813720 5.491121 5.028817 11.068725 19 C 5.631734 5.336352 4.736906 4.990740 11.295112 20 C 4.746032 4.253403 3.528997 4.469234 11.370875 21 C 5.770483 4.327656 3.756836 2.409101 9.955489 22 C 7.078305 5.392306 5.045521 1.301668 8.877460 23 C 9.190099 7.256636 7.183280 2.307289 7.767121 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618519 8.979282 8.586958 2.459695 5.389598 26 C 11.799358 10.040438 9.745712 3.737187 4.831677 27 C 13.031616 11.342210 10.983318 4.876918 3.509229 28 C 13.201686 11.689223 11.194518 5.074807 2.595170 29 C 12.166365 10.800981 10.209811 4.230099 3.509806 30 C 10.840908 9.427547 8.869352 2.846603 4.832451 31 C 14.559071 13.095057 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147055 33 H 2.151098 3.228110 2.128630 7.336012 14.520274 34 H 5.849481 4.196365 4.458592 4.074656 11.136882 35 H 7.392369 6.893786 6.575123 5.478571 10.800541 36 H 6.017954 4.873709 4.030630 2.576241 9.735527 37 H 10.051836 8.035415 8.076336 3.350232 7.729782 38 H 11.846192 9.955986 9.788995 4.091124 5.632956 39 H 13.942880 12.180174 11.882085 5.839032 3.491938 40 H 12.479348 11.273968 10.588519 4.862944 3.493083 41 H 10.062493 8.801851 8.150177 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171356 43 H 4.155954 2.792347 2.085203 5.149374 12.511790 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645784 4.114392 2.695700 1.577322 0.000000 16 C 5.022969 5.027877 3.891067 2.589664 1.476503 17 C 5.728848 5.713570 4.984849 3.826590 2.448515 18 C 6.293553 5.847186 5.306367 4.376055 2.812374 19 C 5.792029 4.945250 4.520712 3.905517 2.442019 20 C 4.865552 3.897019 3.187911 2.689654 1.467348 21 C 5.470440 4.785945 2.599131 1.467190 1.586449 22 C 6.606417 6.172039 3.887731 2.619482 2.679741 23 C 8.505371 8.404722 6.089228 4.792629 4.887779 24 C 8.791764 8.376043 6.050748 4.834722 4.713089 25 C 10.189207 9.647029 7.336388 6.189852 5.938086 26 C 11.279948 10.865288 8.500153 7.333225 7.179342 27 C 12.569601 12.058052 9.711135 8.584666 8.344894 28 C 12.872854 12.166367 9.906836 8.852485 8.463227 29 C 11.938303 11.099500 8.935604 7.939741 7.447975 30 C 10.575143 9.796220 7.606888 6.570271 6.118864 31 C 14.267926 13.502816 11.268892 10.247563 9.817237 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110781 5.455505 4.160090 2.758290 2.217646 35 H 7.345411 6.894337 6.352766 5.386156 3.812805 36 H 5.942352 4.881279 2.756781 2.175371 2.211875 37 H 9.280263 9.329200 7.031032 5.733476 5.866056 38 H 11.216792 10.978751 8.584373 7.387157 7.378717 39 H 13.423849 12.994152 10.615809 9.476100 9.294752 40 H 12.359434 11.379109 9.330647 8.420099 7.826720 41 H 9.896120 8.990432 6.912960 5.949652 5.389227 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074192 3.658808 2.644539 22 C 3.098164 4.146375 4.664839 4.599383 3.857610 23 C 4.748974 5.607807 6.339712 6.639386 6.124056 24 C 4.809502 5.543574 5.970542 6.148655 5.720025 25 C 6.041076 6.588712 6.823347 7.024951 6.759424 26 C 7.158757 7.707368 8.051290 8.348526 8.088247 27 C 8.344438 8.780555 8.989957 9.289344 9.132100 28 C 8.571625 8.888191 8.870588 9.091400 9.043266 29 C 7.673208 7.947918 7.781535 7.900371 7.884373 30 C 6.366688 6.747197 6.681324 6.777133 6.654806 31 C 9.926534 10.166079 10.062915 10.287603 10.314752 32 H 5.547842 6.175647 6.866467 6.523648 5.705732 33 H 5.513003 6.113605 6.001919 4.919461 3.920826 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395125 4.393092 3.715360 2.709101 37 H 5.579825 6.384013 7.202897 7.607926 7.135646 38 H 7.262733 7.902331 8.425714 8.775919 8.434519 39 H 9.230212 9.676642 9.956870 10.306515 10.140678 40 H 8.130321 8.300230 7.946894 7.990550 8.072230 41 H 5.773872 6.113781 5.893029 5.864542 5.763674 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048564 9.453967 10.879269 33 H 5.003080 6.456268 8.792584 8.603290 9.779576 34 H 2.953567 3.063198 4.299893 4.663564 5.987677 35 H 4.923051 5.324879 6.754084 6.299620 6.963296 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679157 2.147676 42 H 2.758850 4.154231 6.485963 6.219217 7.372965 43 H 3.082864 4.119964 6.095540 6.159749 7.451667 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228059 13.598481 12.713159 11.340803 33 H 11.050924 12.175542 12.169832 11.034562 9.786456 34 H 6.960847 8.219538 8.620937 7.867478 6.542272 35 H 8.144886 8.962737 8.750787 7.671046 6.703791 36 H 6.255097 7.325343 7.327825 6.258798 4.971129 37 H 2.922570 4.252546 5.282358 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736011 9.783816 8.717428 7.449340 43 H 8.518317 9.747067 10.032125 9.150800 7.832882 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007359 5.504142 6.080850 0.000000 35 H 9.852680 7.880572 6.996266 4.191200 0.000000 36 H 8.645958 6.865241 4.864261 3.963095 5.178129 37 H 6.621980 9.745319 9.770930 5.004976 7.557730 38 H 4.582941 11.781758 11.257394 6.905427 8.589114 39 H 2.675683 14.045638 13.147816 9.024888 9.916977 40 H 2.676306 13.175008 11.220788 8.448602 7.758212 41 H 4.595894 10.705874 8.914679 6.105217 5.945768 42 H 11.092670 5.195692 2.573310 4.785259 6.272273 43 H 11.397089 4.810912 3.530609 4.753934 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279731 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590627 6.321166 4.956566 4.303187 0.000000 41 H 4.194722 4.776288 4.296265 4.955353 2.475341 42 H 2.491784 7.491345 8.824384 10.690125 8.997666 43 H 3.227623 6.971420 8.518986 10.597353 9.609525 41 42 43 41 H 0.000000 42 H 6.657669 0.000000 43 H 7.235411 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8717508183 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 = 2863.8376028590 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000007 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 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2245 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 943 842. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001283 -0.000000277 -0.000000121 2 9 -0.000000232 -0.000001667 0.000000023 3 9 -0.000001111 0.000001181 0.000000110 4 8 0.000001088 0.000000650 -0.000000091 5 1 0.000001222 0.000000780 -0.000000136 6 7 0.000000008 0.000002019 0.000000007 7 7 0.000000873 0.000001404 -0.000000112 8 7 0.000000260 0.000001766 0.000000008 9 7 0.000000076 -0.000000128 0.000000024 10 7 -0.000001001 -0.000001927 0.000000182 11 6 0.000000692 0.000001647 -0.000000069 12 6 -0.000000208 0.000002111 -0.000000059 13 6 0.000000265 0.000001697 -0.000000031 14 6 0.000000390 0.000000807 -0.000000034 15 6 -0.000000283 0.000000278 0.000000022 16 6 0.000000014 -0.000000512 0.000000039 17 6 -0.000000517 -0.000000909 0.000000053 18 6 -0.000001269 -0.000000938 0.000000119 19 6 -0.000001536 -0.000000069 0.000000116 20 6 -0.000001092 0.000000372 0.000000121 21 6 0.000000044 0.000000572 -0.000000020 22 6 0.000000382 0.000000071 -0.000000014 23 6 0.000001200 -0.000000727 -0.000000118 24 6 0.000000506 -0.000000592 -0.000000085 25 6 0.000000184 -0.000000893 -0.000000018 26 6 0.000000593 -0.000001240 -0.000000020 27 6 0.000000327 -0.000001367 -0.000000022 28 6 -0.000000457 -0.000001369 0.000000173 29 6 -0.000000904 -0.000001175 0.000000225 30 6 -0.000000556 -0.000000761 0.000000083 31 6 -0.000000655 -0.000001851 -0.000000224 32 1 0.000001043 0.000001448 -0.000000102 33 1 -0.000000727 0.000002389 0.000000055 34 1 0.000000599 -0.000000622 -0.000000035 35 1 -0.000001637 -0.000001343 0.000000110 36 1 -0.000000407 0.000000933 0.000000031 37 1 0.000001642 -0.000001047 -0.000000148 38 1 0.000001194 -0.000001282 -0.000000135 39 1 0.000000666 -0.000001777 -0.000000090 40 1 -0.000001431 -0.000001049 0.000000143 41 1 -0.000000894 -0.000000539 0.000000092 42 1 -0.000000309 0.000001911 0.000000020 43 1 0.000000678 0.000002027 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 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 0.000000274 RMS 0.000000063 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 25 100 DE= 1.64D-11 DEPred=-4.83D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00029 0.00176 0.00370 0.00927 0.01103 Eigenvalues --- 0.01224 0.01499 0.01544 0.01664 0.01810 Eigenvalues --- 0.01876 0.01936 0.01980 0.02062 0.02101 Eigenvalues --- 0.02123 0.02152 0.02166 0.02199 0.02204 Eigenvalues --- 0.02211 0.02218 0.02246 0.02268 0.02431 Eigenvalues --- 0.02504 0.02519 0.02593 0.02624 0.02887 Eigenvalues --- 0.02951 0.03575 0.05012 0.05510 0.05665 Eigenvalues --- 0.05869 0.06134 0.06699 0.07267 0.07613 Eigenvalues --- 0.08267 0.08392 0.09423 0.10208 0.12486 Eigenvalues --- 0.13114 0.14926 0.15717 0.15879 0.15967 Eigenvalues --- 0.16001 0.16010 0.16015 0.16073 0.16237 Eigenvalues --- 0.16698 0.17698 0.18282 0.20555 0.21097 Eigenvalues --- 0.21998 0.22331 0.22873 0.22986 0.23910 Eigenvalues --- 0.24162 0.24416 0.24717 0.24880 0.24999 Eigenvalues --- 0.25031 0.25723 0.26054 0.26928 0.28633 Eigenvalues --- 0.28854 0.29827 0.30764 0.31803 0.32310 Eigenvalues --- 0.32471 0.33305 0.34420 0.34824 0.34984 Eigenvalues --- 0.35070 0.35208 0.35284 0.35358 0.35426 Eigenvalues --- 0.35444 0.35546 0.35598 0.35762 0.35871 Eigenvalues --- 0.35985 0.36252 0.37030 0.40464 0.41138 Eigenvalues --- 0.42219 0.42553 0.44371 0.45882 0.46585 Eigenvalues --- 0.46657 0.47810 0.48296 0.48855 0.49172 Eigenvalues --- 0.50744 0.51301 0.51921 0.53185 0.53728 Eigenvalues --- 0.54762 0.56780 0.57465 0.58362 0.60600 Eigenvalues --- 0.65040 0.68510 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.12302475D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20683 0.79317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.979631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241233 7.313453 2 9 0 -1.081506 8.017165 3.886873 3 9 0 3.942217 9.708334 4.065602 4 8 0 3.113878 5.632787 4.849599 5 1 0 3.282233 5.418405 3.910338 6 7 0 5.206607 7.486690 0.927451 7 7 0 4.349705 6.049026 2.434262 8 7 0 4.957415 7.084182 3.062059 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540249 9.410978 15.373992 11 6 0 4.523250 6.339406 1.157387 12 6 0 5.457257 7.928548 2.149209 13 6 0 4.960818 7.154170 4.513309 14 6 0 3.562567 6.916589 5.053942 15 6 0 2.450195 8.030540 4.955518 16 6 0 1.092327 7.559621 4.617157 17 6 0 0.152961 8.435568 4.211281 18 6 0 0.395501 9.854158 4.353774 19 6 0 1.685202 10.264594 4.333221 20 6 0 2.693351 9.394640 4.472593 21 6 0 3.119366 7.537988 6.306971 22 6 0 2.338084 6.871797 7.369178 23 6 0 1.066687 5.465535 8.879423 24 6 0 1.345882 6.720255 9.346061 25 6 0 0.942435 7.281842 10.649990 26 6 0 0.409261 6.470510 11.659536 27 6 0 0.024186 7.012950 12.874879 28 6 0 0.174682 8.386434 13.099330 29 6 0 0.712872 9.206866 12.101873 30 6 0 1.092338 8.653139 10.889249 31 6 0 -0.220613 8.953022 14.357329 32 1 0 4.143921 5.700316 0.373426 33 1 0 5.982949 8.833414 2.414343 34 1 0 0.856072 6.508050 4.713144 35 1 0 -0.443294 10.491838 4.628072 36 1 0 3.765212 8.310273 6.711898 37 1 0 0.508576 4.673563 9.356815 38 1 0 0.301049 5.402520 11.506864 39 1 0 -0.386336 6.377535 13.651154 40 1 0 0.830084 10.270082 12.277905 41 1 0 1.509487 9.282296 10.112265 42 1 0 5.360582 8.120266 4.807250 43 1 0 5.603782 6.364148 4.909173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950721 5.303752 0.000000 4 O 2.854391 4.920705 4.232125 0.000000 5 H 3.745875 5.079007 4.343176 0.978015 0.000000 6 N 7.611264 6.969932 4.047515 4.816609 4.108362 7 N 5.598039 5.956651 4.027139 2.744882 1.927688 8 N 5.648622 6.165982 2.987289 2.949658 2.510105 9 N 2.566249 5.587186 5.273015 4.211308 5.162844 10 N 9.354096 11.584022 12.168016 11.763937 12.726640 11 C 6.850007 6.455869 4.488317 4.014732 3.157072 12 C 6.914225 6.766295 3.022506 4.249006 3.759404 13 C 4.685963 6.135704 2.785991 2.416379 2.488795 14 C 3.358842 4.913321 2.985765 1.375219 1.905510 15 C 3.723335 3.689863 2.415175 2.490164 2.933928 16 C 3.612152 2.338420 3.611517 2.802389 3.143260 17 C 4.722773 1.343208 3.999952 4.126749 4.357313 18 C 5.640164 2.402933 3.561391 5.045334 5.310910 19 C 5.841034 3.592330 2.339906 4.874566 5.120047 20 C 5.123990 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871735 3.226642 2.398698 3.203592 22 C 1.742231 5.013174 4.640345 2.912950 3.868764 23 C 1.714200 6.004257 7.031565 4.523101 5.440834 24 C 2.542478 6.113667 6.599457 4.952430 5.915349 25 C 3.988983 7.097660 7.631561 6.409296 7.373598 26 C 4.704868 8.064045 8.979595 7.375091 8.331323 27 C 6.080110 9.111270 10.010966 8.709544 9.670596 28 C 6.765951 9.305037 9.876740 9.180386 10.144142 29 C 6.299484 8.492431 8.675355 8.434117 9.383778 30 C 4.982982 7.359574 7.469766 7.048866 7.997770 31 C 8.196734 10.547389 11.127412 10.608474 11.571649 32 H 7.363194 6.709484 5.453169 4.593656 3.651264 33 H 7.417469 7.262309 2.767079 4.940248 4.603710 34 H 3.020729 2.591208 4.492819 2.425364 2.778143 35 H 6.284102 2.660958 4.490318 6.026020 6.335172 36 H 3.733031 5.617593 2.998132 3.325857 4.055232 37 H 2.445799 6.605172 8.070672 5.293647 6.157278 38 H 4.432134 8.173866 9.336515 7.230781 8.160570 39 H 6.776687 9.925363 11.032380 9.501237 10.452838 40 H 7.123161 8.896023 8.800163 9.049859 9.978375 41 H 4.920449 6.860707 6.531601 6.602168 7.519053 42 H 5.270047 6.508319 2.254720 3.352167 3.524774 43 H 4.698040 6.962085 3.828314 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149662 0.000000 10 N 15.666263 14.235553 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188461 14.596663 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911100 3.727098 3.281300 3.577980 10.926709 16 C 5.526894 4.202075 4.193242 3.978352 11.036410 17 C 6.101086 5.144515 5.121497 4.764441 11.226669 18 C 6.363281 5.813715 5.491116 5.028829 11.068751 19 C 5.631724 5.336349 4.736903 4.990748 11.295128 20 C 4.746027 4.253403 3.528996 4.469237 11.370881 21 C 5.770480 4.327657 3.756836 2.409101 9.955488 22 C 7.078303 5.392306 5.045521 1.301667 8.877460 23 C 9.190097 7.256636 7.183280 2.307288 7.767122 24 C 9.293311 7.566139 7.257017 1.377054 6.865379 25 C 10.618517 8.979282 8.586957 2.459695 5.389598 26 C 11.799356 10.040439 9.745712 3.737187 4.831677 27 C 13.031614 11.342210 10.983318 4.876918 3.509229 28 C 13.201684 11.689224 11.194517 5.074806 2.595170 29 C 12.166362 10.800981 10.209807 4.230098 3.509806 30 C 10.840906 9.427547 8.869349 2.846602 4.832451 31 C 14.559069 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147057 33 H 2.151098 3.228110 2.128630 7.336009 14.520268 34 H 5.849476 4.196364 4.458590 4.074661 11.136893 35 H 7.392354 6.893781 6.575118 5.478589 10.800577 36 H 6.017952 4.873709 4.030630 2.576239 9.735523 37 H 10.051834 8.035416 8.076336 3.350232 7.729784 38 H 11.846191 9.955987 9.788997 4.091126 5.632956 39 H 13.942879 12.180175 11.882086 5.839032 3.491938 40 H 12.479345 11.273968 10.588515 4.862943 3.493083 41 H 10.062490 8.801851 8.150172 2.480944 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171350 43 H 4.155955 2.792346 2.085203 5.149372 12.511783 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645781 4.114388 2.695701 1.577322 0.000000 16 C 5.022963 5.027871 3.891067 2.589663 1.476502 17 C 5.728838 5.713560 4.984847 3.826590 2.448514 18 C 6.293543 5.847175 5.306366 4.376055 2.812374 19 C 5.792023 4.945241 4.520711 3.905518 2.442020 20 C 4.865550 3.897014 3.187911 2.689655 1.467348 21 C 5.470439 4.785943 2.599132 1.467190 1.586450 22 C 6.606416 6.172037 3.887732 2.619482 2.679741 23 C 8.505370 8.404721 6.089229 4.792629 4.887779 24 C 8.791763 8.376041 6.050747 4.834721 4.713091 25 C 10.189207 9.647027 7.336386 6.189851 5.938089 26 C 11.279948 10.865287 8.500154 7.333226 7.179343 27 C 12.569600 12.058050 9.711135 8.584666 8.344896 28 C 12.872853 12.166364 9.906832 8.852484 8.463232 29 C 11.938303 11.099495 8.935598 7.939739 7.447981 30 C 10.575143 9.796216 7.606882 6.570270 6.118870 31 C 14.267925 13.502813 11.268888 10.247562 9.817242 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110777 5.455500 4.160090 2.758290 2.217646 35 H 7.345400 6.894325 6.352766 5.386158 3.812806 36 H 5.942351 4.881277 2.756782 2.175371 2.211875 37 H 9.280262 9.329199 7.031033 5.733476 5.866055 38 H 11.216791 10.978752 8.584377 7.387158 7.378716 39 H 13.423848 12.994151 10.615811 9.476100 9.294753 40 H 12.359434 11.379104 9.330639 8.420097 7.826728 41 H 9.896120 8.990427 6.912952 5.949650 5.389236 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074195 3.658810 2.644539 22 C 3.098166 4.146379 4.664845 4.599387 3.857610 23 C 4.748976 5.607811 6.339717 6.639389 6.124056 24 C 4.809508 5.543585 5.970554 6.148662 5.720026 25 C 6.041085 6.588727 6.823363 7.024961 6.759427 26 C 7.158760 7.707376 8.051300 8.348532 8.088248 27 C 8.344444 8.780567 8.989971 9.289353 9.132102 28 C 8.571636 8.888211 8.870610 9.091415 9.043271 29 C 7.673224 7.947946 7.781565 7.900390 7.884381 30 C 6.366704 6.747223 6.681352 6.777151 6.654813 31 C 9.926547 10.166101 10.062940 10.287619 10.314757 32 H 5.547836 6.175637 6.866456 6.523642 5.705730 33 H 5.512995 6.113594 6.001907 4.919451 3.920819 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393095 3.715362 2.709101 37 H 5.579826 6.384016 7.202901 7.607928 7.135646 38 H 7.262731 7.902331 8.425717 8.775921 8.434518 39 H 9.230215 9.676649 9.956880 10.306521 10.140679 40 H 8.130341 8.300263 7.946931 7.990574 8.072240 41 H 5.773893 6.113814 5.893065 5.864566 5.763683 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295530 7.319423 9.048563 9.453966 10.879269 33 H 5.003077 6.456266 8.792582 8.603287 9.779572 34 H 2.953567 3.063200 4.299893 4.663568 5.987684 35 H 4.923056 5.324888 6.754091 6.299636 6.963319 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372963 43 H 3.082866 4.119965 6.095541 6.159748 7.451664 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598482 12.713160 11.340804 33 H 11.050923 12.175539 12.169827 11.034555 9.786450 34 H 6.960849 8.219542 8.620947 7.867492 6.542286 35 H 8.144901 8.962758 8.750819 7.671086 6.703829 36 H 6.255098 7.325343 7.327822 6.258792 4.971123 37 H 2.922568 4.252546 5.282359 5.303576 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736010 9.783812 8.717420 7.449333 43 H 8.518319 9.747066 10.032120 9.150791 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007370 5.504138 6.080844 0.000000 35 H 9.852715 7.880560 6.996254 4.191200 0.000000 36 H 8.645955 6.865240 4.864259 3.963095 5.178135 37 H 6.621981 9.745318 9.770928 5.004975 7.557737 38 H 4.582941 11.781756 11.257395 6.905424 8.589120 39 H 2.675683 14.045637 13.147815 9.024890 9.916993 40 H 2.676306 13.175010 11.220779 8.448620 7.758261 41 H 4.595894 10.705876 8.914670 6.105235 5.945815 42 H 11.092665 5.195692 2.573310 4.785259 6.272275 43 H 11.397083 4.810911 3.530611 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279727 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590619 6.321168 4.956566 4.303187 0.000000 41 H 4.194712 4.776290 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824388 10.690127 8.997655 43 H 3.227625 6.971422 8.518992 10.597354 9.609512 41 42 43 41 H 0.000000 42 H 6.657658 0.000000 43 H 7.235399 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8716111763 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 = 2863.8374632202 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3152 488. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 -0.000000282 -0.000000105 2 9 -0.000000256 -0.000001653 0.000000057 3 9 -0.000001186 0.000001137 0.000000050 4 8 0.000001087 0.000000631 -0.000000114 5 1 0.000001206 0.000000781 -0.000000124 6 7 0.000000070 0.000002001 -0.000000036 7 7 0.000000800 0.000001489 -0.000000093 8 7 0.000000255 0.000001767 -0.000000046 9 7 0.000000026 -0.000000120 0.000000004 10 7 -0.000001006 -0.000001963 0.000000061 11 6 0.000000655 0.000001629 -0.000000052 12 6 -0.000000172 0.000002071 0.000000028 13 6 0.000000248 0.000001694 -0.000000012 14 6 0.000000343 0.000000889 -0.000000089 15 6 -0.000000194 0.000000218 0.000000040 16 6 0.000000003 -0.000000485 -0.000000019 17 6 -0.000000507 -0.000001006 0.000000038 18 6 -0.000001301 -0.000000814 0.000000140 19 6 -0.000001531 -0.000000166 0.000000162 20 6 -0.000001007 0.000000466 0.000000081 21 6 0.000000036 0.000000567 0.000000028 22 6 0.000000401 0.000000085 -0.000000051 23 6 0.000001218 -0.000000716 -0.000000096 24 6 0.000000489 -0.000000597 -0.000000044 25 6 0.000000192 -0.000000884 0.000000001 26 6 0.000000712 -0.000001239 -0.000000048 27 6 0.000000385 -0.000001546 -0.000000023 28 6 -0.000000432 -0.000001446 0.000000015 29 6 -0.000000931 -0.000001054 0.000000044 30 6 -0.000000630 -0.000000814 0.000000031 31 6 -0.000000755 -0.000001681 0.000000181 32 1 0.000001034 0.000001455 -0.000000110 33 1 -0.000000705 0.000002375 0.000000047 34 1 0.000000600 -0.000000623 -0.000000057 35 1 -0.000001623 -0.000001357 0.000000198 36 1 -0.000000391 0.000000918 0.000000032 37 1 0.000001645 -0.000001051 -0.000000145 38 1 0.000001281 -0.000001284 -0.000000091 39 1 0.000000727 -0.000001788 -0.000000032 40 1 -0.000001526 -0.000001011 0.000000132 41 1 -0.000000968 -0.000000524 0.000000079 42 1 -0.000000307 0.000001901 0.000000013 43 1 0.000000690 0.000002032 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000291 RMS 0.000000061 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 25 101 DE= 1.23D-11 DEPred=-1.98D-11 R=-6.20D-01 Trust test=-6.20D-01 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00149 0.00245 0.00292 0.00744 0.01092 Eigenvalues --- 0.01194 0.01396 0.01510 0.01585 0.01810 Eigenvalues --- 0.01878 0.01937 0.01965 0.02046 0.02094 Eigenvalues --- 0.02108 0.02128 0.02153 0.02166 0.02200 Eigenvalues --- 0.02211 0.02221 0.02245 0.02267 0.02436 Eigenvalues --- 0.02507 0.02534 0.02584 0.02651 0.02739 Eigenvalues --- 0.02952 0.03539 0.04833 0.05276 0.05599 Eigenvalues --- 0.05720 0.05996 0.06495 0.07056 0.07490 Eigenvalues --- 0.08171 0.08287 0.09378 0.10445 0.12401 Eigenvalues --- 0.13099 0.14798 0.15569 0.15882 0.15966 Eigenvalues --- 0.16000 0.16008 0.16016 0.16060 0.16219 Eigenvalues --- 0.16702 0.17660 0.18247 0.20479 0.21078 Eigenvalues --- 0.21851 0.22097 0.22883 0.22993 0.23838 Eigenvalues --- 0.24152 0.24341 0.24688 0.24869 0.25003 Eigenvalues --- 0.25028 0.25635 0.26008 0.26918 0.28507 Eigenvalues --- 0.28828 0.29815 0.30241 0.31563 0.31830 Eigenvalues --- 0.32358 0.33293 0.34409 0.34684 0.34979 Eigenvalues --- 0.35044 0.35191 0.35285 0.35378 0.35425 Eigenvalues --- 0.35451 0.35542 0.35592 0.35763 0.35852 Eigenvalues --- 0.35986 0.36250 0.37019 0.40185 0.40603 Eigenvalues --- 0.42246 0.42548 0.43496 0.45876 0.46484 Eigenvalues --- 0.46656 0.47804 0.48409 0.48758 0.49174 Eigenvalues --- 0.50543 0.51291 0.51663 0.53194 0.53559 Eigenvalues --- 0.54668 0.56760 0.57119 0.58463 0.60528 Eigenvalues --- 0.64969 0.68373 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.19946833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48463 0.51537 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 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.136953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726926 5.241229 7.313455 2 9 0 -1.081507 8.017171 3.886890 3 9 0 3.942218 9.708332 4.065597 4 8 0 3.113878 5.632786 4.849598 5 1 0 3.282229 5.418406 3.910336 6 7 0 5.206606 7.486689 0.927447 7 7 0 4.349697 6.049029 2.434258 8 7 0 4.957413 7.084181 3.062055 9 7 0 2.067096 7.504720 8.473853 10 7 0 -0.540264 9.410982 15.373983 11 6 0 4.523243 6.339410 1.157383 12 6 0 5.457259 7.928545 2.149205 13 6 0 4.960819 7.154167 4.513305 14 6 0 3.562569 6.916587 5.053940 15 6 0 2.450198 8.030540 4.955520 16 6 0 1.092328 7.559622 4.617163 17 6 0 0.152961 8.435571 4.211293 18 6 0 0.395504 9.854161 4.353787 19 6 0 1.685205 10.264594 4.333229 20 6 0 2.693354 9.394640 4.472596 21 6 0 3.119371 7.537986 6.306971 22 6 0 2.338090 6.871794 7.369179 23 6 0 1.066694 5.465532 8.879425 24 6 0 1.345887 6.720254 9.346062 25 6 0 0.942436 7.281842 10.649989 26 6 0 0.409266 6.470509 11.659537 27 6 0 0.024187 7.012951 12.874878 28 6 0 0.174675 8.386436 13.099325 29 6 0 0.712862 9.206868 12.101866 30 6 0 1.092332 8.653140 10.889244 31 6 0 -0.220625 8.953026 14.357322 32 1 0 4.143910 5.700323 0.373421 33 1 0 5.982956 8.833408 2.414340 34 1 0 0.856072 6.508051 4.713150 35 1 0 -0.443289 10.491842 4.628091 36 1 0 3.765218 8.310269 6.711898 37 1 0 0.508583 4.673560 9.356817 38 1 0 0.301060 5.402519 11.506867 39 1 0 -0.386333 6.377536 13.651154 40 1 0 0.830068 10.270086 12.277896 41 1 0 1.509479 9.282297 10.112258 42 1 0 5.360584 8.120263 4.807247 43 1 0 5.603783 6.364144 4.909167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228240 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745875 5.079008 4.343174 0.978015 0.000000 6 N 7.611266 6.969941 4.047513 4.816611 4.108363 7 N 5.598039 5.956652 4.027133 2.744881 1.927687 8 N 5.648622 6.165986 2.987287 2.949658 2.510105 9 N 2.566249 5.587176 5.273017 4.211309 5.162843 10 N 9.354096 11.583996 12.168018 11.763937 12.726639 11 C 6.850008 6.455874 4.488311 4.014733 3.157073 12 C 6.914226 6.766304 3.022507 4.249008 3.759406 13 C 4.685962 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723336 3.689863 2.415176 2.490164 2.933927 16 C 3.612153 2.338420 3.611517 2.802390 3.143260 17 C 4.722774 1.343208 3.999952 4.126750 4.357314 18 C 5.640165 2.402934 3.561391 5.045334 5.310910 19 C 5.841035 3.592329 2.339906 4.874566 5.120046 20 C 5.123991 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013170 4.640347 2.912951 3.868764 23 C 1.714200 6.004252 7.031567 4.523102 5.440834 24 C 2.542478 6.113656 6.599459 4.952431 5.915349 25 C 3.988983 7.097645 7.631563 6.409297 7.373598 26 C 4.704868 8.064032 8.979597 7.375091 8.331324 27 C 6.080110 9.111253 10.010967 8.709545 9.670596 28 C 6.765951 9.305015 9.876741 9.180387 10.144142 29 C 6.299484 8.492407 8.675357 8.434118 9.383777 30 C 4.982982 7.359551 7.469768 7.048866 7.997769 31 C 8.196734 10.547364 11.127414 10.608474 11.571648 32 H 7.363195 6.709488 5.453163 4.593657 3.651264 33 H 7.417470 7.262320 2.767084 4.940250 4.603712 34 H 3.020731 2.591208 4.492818 2.425365 2.778143 35 H 6.284102 2.660958 4.490318 6.026021 6.335172 36 H 3.733030 5.617591 2.998136 3.325858 4.055232 37 H 2.445799 6.605166 8.070674 5.293647 6.157278 38 H 4.432134 8.173858 9.336517 7.230782 8.160571 39 H 6.776687 9.925348 11.032382 9.501238 10.452838 40 H 7.123161 8.895995 8.800164 9.049859 9.978374 41 H 4.920448 6.860683 6.531603 6.602168 7.519052 42 H 5.270046 6.508319 2.254722 3.352167 3.524775 43 H 4.698038 6.962086 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149663 0.000000 10 N 15.666264 14.235552 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400824 12 C 1.323162 2.200120 1.340183 7.188463 14.596666 13 C 3.609621 2.432537 1.452941 4.917567 12.381820 14 C 4.478373 2.869663 2.437475 3.778643 11.382378 15 C 4.911103 3.727096 3.281300 3.577978 10.926704 16 C 5.526899 4.202073 4.193243 3.978347 11.036397 17 C 6.101094 5.144515 5.121500 4.764432 11.226649 18 C 6.363288 5.813714 5.491118 5.028821 11.068730 19 C 5.631729 5.336347 4.736903 4.990743 11.295115 20 C 4.746029 4.253399 3.528995 4.469235 11.370875 21 C 5.770482 4.327655 3.756836 2.409101 9.955489 22 C 7.078305 5.392305 5.045521 1.301668 8.877460 23 C 9.190099 7.256636 7.183281 2.307288 7.767121 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618518 8.979281 8.586958 2.459695 5.389598 26 C 11.799358 10.040439 9.745713 3.737187 4.831677 27 C 13.031616 11.342210 10.983319 4.876918 3.509229 28 C 13.201685 11.689223 11.194518 5.074807 2.595170 29 C 12.166363 10.800980 10.209809 4.230098 3.509806 30 C 10.840907 9.427545 8.869350 2.846602 4.832451 31 C 14.559070 13.095056 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147054 33 H 2.151098 3.228110 2.128630 7.336012 14.520273 34 H 5.849481 4.196363 4.458592 4.074656 11.136882 35 H 7.392362 6.893780 6.575120 5.478578 10.800549 36 H 6.017953 4.873708 4.030630 2.576241 9.735526 37 H 10.051836 8.035415 8.076337 3.350232 7.729783 38 H 11.846193 9.955987 9.788997 4.091125 5.632956 39 H 13.942880 12.180175 11.882087 5.839032 3.491938 40 H 12.479346 11.273966 10.588517 4.862944 3.493083 41 H 10.062491 8.801849 8.150174 2.480945 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171355 43 H 4.155954 2.792348 2.085203 5.149374 12.511791 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645781 4.114392 2.695700 1.577322 0.000000 16 C 5.022965 5.027876 3.891067 2.589664 1.476503 17 C 5.728841 5.713568 4.984848 3.826590 2.448515 18 C 6.293545 5.847183 5.306366 4.376055 2.812374 19 C 5.792023 4.945248 4.520712 3.905518 2.442020 20 C 4.865549 3.897018 3.187911 2.689654 1.467348 21 C 5.470439 4.785945 2.599132 1.467190 1.586449 22 C 6.606417 6.172039 3.887732 2.619482 2.679741 23 C 8.505371 8.404722 6.089229 4.792628 4.887779 24 C 8.791763 8.376043 6.050748 4.834722 4.713089 25 C 10.189206 9.647029 7.336388 6.189852 5.938086 26 C 11.279948 10.865289 8.500156 7.333226 7.179341 27 C 12.569600 12.058053 9.711137 8.584666 8.344893 28 C 12.872853 12.166366 9.906836 8.852485 8.463228 29 C 11.938301 11.099498 8.935602 7.939740 7.447976 30 C 10.575141 9.796219 7.606885 6.570270 6.118865 31 C 14.267924 13.502816 11.268892 10.247563 9.817238 32 H 1.080241 3.137399 4.463143 4.870782 5.412411 33 H 3.151307 1.079551 2.875807 4.062015 4.425220 34 H 5.110779 5.455505 4.160090 2.758290 2.217646 35 H 7.345403 6.894333 6.352766 5.386157 3.812805 36 H 5.942351 4.881279 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031033 5.733476 5.866055 38 H 11.216792 10.978754 8.584377 7.387158 7.378715 39 H 13.423848 12.994153 10.615812 9.476101 9.294750 40 H 12.359432 11.379107 9.330644 8.420098 7.826722 41 H 9.896118 8.990430 6.912956 5.949651 5.389230 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098164 4.146376 4.664841 4.599385 3.857610 23 C 4.748973 5.607807 6.339713 6.639386 6.124056 24 C 4.809502 5.543576 5.970545 6.148657 5.720025 25 C 6.041077 6.588715 6.823351 7.024953 6.759424 26 C 7.158754 7.707366 8.051290 8.348526 8.088246 27 C 8.344437 8.780554 8.989957 9.289345 9.132099 28 C 8.571626 8.888194 8.870592 9.091403 9.043267 29 C 7.673212 7.947926 7.781544 7.900377 7.884375 30 C 6.366693 6.747206 6.681334 6.777139 6.654808 31 C 9.926536 10.166082 10.062920 10.287606 10.314752 32 H 5.547837 6.175639 6.866457 6.523640 5.705727 33 H 5.513003 6.113604 6.001918 4.919461 3.920827 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709101 37 H 5.579824 6.384012 7.202897 7.607926 7.135645 38 H 7.262728 7.902325 8.425710 8.775917 8.434517 39 H 9.230209 9.676638 9.956868 10.306513 10.140676 40 H 8.130327 8.300241 7.946907 7.990558 8.072233 41 H 5.773880 6.113794 5.893043 5.864551 5.763677 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295530 7.319423 9.048563 9.453966 10.879268 33 H 5.003080 6.456269 8.792585 8.603290 9.779576 34 H 2.953566 3.063198 4.299891 4.663563 5.987676 35 H 4.923053 5.324883 6.754086 6.299625 6.963303 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219217 7.372965 43 H 3.082865 4.119965 6.095542 6.159750 7.451667 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228058 13.598479 12.713157 11.340802 33 H 11.050926 12.175543 12.169832 11.034560 9.786454 34 H 6.960843 8.219535 8.620937 7.867480 6.542275 35 H 8.144888 8.962740 8.750795 7.671059 6.703804 36 H 6.255099 7.325344 7.327825 6.258796 4.971126 37 H 2.922569 4.252545 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736013 9.783816 8.717425 7.449337 43 H 8.518321 9.747070 10.032126 9.150798 7.832879 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007359 5.504139 6.080851 0.000000 35 H 9.852688 7.880562 6.996265 4.191200 0.000000 36 H 8.645958 6.865240 4.864261 3.963095 5.178131 37 H 6.621980 9.745319 9.770930 5.004973 7.557732 38 H 4.582941 11.781757 11.257397 6.905421 8.589111 39 H 2.675683 14.045636 13.147818 9.024884 9.916976 40 H 2.676306 13.175006 11.220785 8.448607 7.758229 41 H 4.595894 10.705873 8.914676 6.105223 5.945788 42 H 11.092669 5.195692 2.573310 4.785259 6.272274 43 H 11.397090 4.810913 3.530608 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591444 2.279729 0.000000 39 H 8.314091 4.705926 2.453800 0.000000 40 H 6.590623 6.321167 4.956566 4.303187 0.000000 41 H 4.194717 4.776289 4.296265 4.955353 2.475341 42 H 2.491785 7.491346 8.824388 10.690128 8.997661 43 H 3.227624 6.971422 8.518993 10.597358 9.609520 41 42 43 41 H 0.000000 42 H 6.657663 0.000000 43 H 7.235406 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8718238448 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 = 2863.8376758836 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2424 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3261 344. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001286 -0.000000267 -0.000000133 2 9 -0.000000215 -0.000001678 0.000000004 3 9 -0.000001186 0.000001142 0.000000156 4 8 0.000001086 0.000000643 -0.000000093 5 1 0.000001222 0.000000768 -0.000000121 6 7 0.000000023 0.000002038 -0.000000015 7 7 0.000000951 0.000001403 -0.000000092 8 7 0.000000246 0.000001790 -0.000000068 9 7 0.000000053 -0.000000147 0.000000032 10 7 -0.000000913 -0.000002015 0.000000027 11 6 0.000000706 0.000001567 -0.000000048 12 6 -0.000000282 0.000002152 0.000000039 13 6 0.000000218 0.000001692 -0.000000034 14 6 0.000000375 0.000000893 -0.000000035 15 6 -0.000000249 0.000000305 0.000000057 16 6 -0.000000005 -0.000000495 0.000000028 17 6 -0.000000526 -0.000000940 0.000000027 18 6 -0.000001256 -0.000000879 0.000000084 19 6 -0.000001492 -0.000000223 0.000000128 20 6 -0.000001076 0.000000494 0.000000094 21 6 0.000000064 0.000000542 0.000000010 22 6 0.000000384 0.000000089 -0.000000068 23 6 0.000001181 -0.000000685 -0.000000108 24 6 0.000000491 -0.000000591 -0.000000027 25 6 0.000000161 -0.000000874 -0.000000019 26 6 0.000000616 -0.000001206 -0.000000107 27 6 0.000000310 -0.000001670 -0.000000072 28 6 -0.000000365 -0.000001506 -0.000000074 29 6 -0.000000778 -0.000001003 -0.000000027 30 6 -0.000000563 -0.000000854 0.000000037 31 6 -0.000000887 -0.000001543 0.000000432 32 1 0.000001063 0.000001433 -0.000000110 33 1 -0.000000741 0.000002392 0.000000045 34 1 0.000000597 -0.000000639 -0.000000051 35 1 -0.000001640 -0.000001336 0.000000141 36 1 -0.000000396 0.000000904 0.000000018 37 1 0.000001652 -0.000001051 -0.000000148 38 1 0.000001212 -0.000001266 -0.000000108 39 1 0.000000678 -0.000001776 -0.000000033 40 1 -0.000001452 -0.000001007 0.000000178 41 1 -0.000000926 -0.000000537 0.000000114 42 1 -0.000000303 0.000001905 0.000000013 43 1 0.000000678 0.000002037 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000308 RMS 0.000000077 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 25 102 DE= 1.96D-11 DEPred=-1.14D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00027 0.00164 0.00459 0.00923 0.01103 Eigenvalues --- 0.01234 0.01497 0.01546 0.01656 0.01813 Eigenvalues --- 0.01876 0.01936 0.01976 0.02052 0.02101 Eigenvalues --- 0.02123 0.02152 0.02166 0.02200 0.02203 Eigenvalues --- 0.02211 0.02219 0.02252 0.02269 0.02427 Eigenvalues --- 0.02502 0.02521 0.02588 0.02633 0.02869 Eigenvalues --- 0.03026 0.03575 0.04940 0.05402 0.05682 Eigenvalues --- 0.05869 0.06171 0.06716 0.07332 0.07585 Eigenvalues --- 0.08246 0.08351 0.09415 0.10201 0.12503 Eigenvalues --- 0.13165 0.14834 0.15726 0.15892 0.15967 Eigenvalues --- 0.16000 0.16009 0.16017 0.16085 0.16237 Eigenvalues --- 0.16665 0.17711 0.18395 0.20543 0.21110 Eigenvalues --- 0.21987 0.22275 0.22901 0.23014 0.23911 Eigenvalues --- 0.24139 0.24410 0.24702 0.24886 0.25001 Eigenvalues --- 0.25029 0.25692 0.26048 0.26823 0.28665 Eigenvalues --- 0.28886 0.29803 0.30727 0.31710 0.32352 Eigenvalues --- 0.32434 0.33326 0.34409 0.34848 0.34984 Eigenvalues --- 0.35066 0.35202 0.35287 0.35375 0.35425 Eigenvalues --- 0.35444 0.35544 0.35595 0.35763 0.35867 Eigenvalues --- 0.35985 0.36265 0.37054 0.40677 0.41147 Eigenvalues --- 0.42295 0.42554 0.44431 0.45874 0.46488 Eigenvalues --- 0.46638 0.47814 0.48056 0.48894 0.49302 Eigenvalues --- 0.50692 0.51358 0.51921 0.53226 0.53763 Eigenvalues --- 0.54776 0.56768 0.57459 0.58369 0.60561 Eigenvalues --- 0.65061 0.68488 1.28617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.52169516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54242 0.45758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.555926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241236 7.313450 2 9 0 -1.081507 8.017168 3.886868 3 9 0 3.942216 9.708335 4.065598 4 8 0 3.113876 5.632788 4.849599 5 1 0 3.282234 5.418406 3.910339 6 7 0 5.206611 7.486685 0.927452 7 7 0 4.349712 6.049021 2.434265 8 7 0 4.957417 7.084181 3.062061 9 7 0 2.067087 7.504724 8.473852 10 7 0 -0.540238 9.410973 15.373998 11 6 0 4.523258 6.339399 1.157390 12 6 0 5.457257 7.928547 2.149210 13 6 0 4.960817 7.154171 4.513311 14 6 0 3.562565 6.916591 5.053941 15 6 0 2.450193 8.030542 4.955516 16 6 0 1.092325 7.559623 4.617153 17 6 0 0.152959 8.435570 4.211277 18 6 0 0.395500 9.854161 4.353771 19 6 0 1.685201 10.264595 4.333219 20 6 0 2.693350 9.394642 4.472591 21 6 0 3.119362 7.537990 6.306970 22 6 0 2.338079 6.871799 7.369177 23 6 0 1.066681 5.465537 8.879421 24 6 0 1.345878 6.720257 9.346060 25 6 0 0.942433 7.281843 10.649990 26 6 0 0.409264 6.470508 11.659537 27 6 0 0.024191 7.012948 12.874881 28 6 0 0.174686 8.386431 13.099332 29 6 0 0.712871 9.206866 12.101874 30 6 0 1.092335 8.653139 10.889249 31 6 0 -0.220606 8.953019 14.357334 32 1 0 4.143934 5.700306 0.373429 33 1 0 5.982945 8.833415 2.414344 34 1 0 0.856070 6.508052 4.713139 35 1 0 -0.443295 10.491840 4.628070 36 1 0 3.765208 8.310275 6.711898 37 1 0 0.508570 4.673565 9.356812 38 1 0 0.301053 5.402519 11.506865 39 1 0 -0.386327 6.377532 13.651158 40 1 0 0.830082 10.270082 12.277907 41 1 0 1.509480 9.282297 10.112264 42 1 0 5.360579 8.120268 4.807251 43 1 0 5.603780 6.364151 4.909178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228238 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079011 4.343175 0.978015 0.000000 6 N 7.611263 6.969934 4.047516 4.816608 4.108360 7 N 5.598039 5.956660 4.027142 2.744882 1.927687 8 N 5.648622 6.165985 2.987290 2.949657 2.510104 9 N 2.566249 5.587188 5.273018 4.211309 5.162844 10 N 9.354096 11.584033 12.168021 11.763937 12.726640 11 C 6.850007 6.455877 4.488319 4.014731 3.157071 12 C 6.914224 6.766294 3.022505 4.249005 3.759402 13 C 4.685963 6.135705 2.785991 2.416379 2.488794 14 C 3.358842 4.913322 2.985765 1.375219 1.905511 15 C 3.723335 3.689864 2.415175 2.490164 2.933929 16 C 3.612151 2.338420 3.611516 2.802390 3.143262 17 C 4.722772 1.343208 3.999952 4.126750 4.357317 18 C 5.640163 2.402934 3.561391 5.045335 5.310913 19 C 5.841032 3.592329 2.339906 4.874566 5.120048 20 C 5.123989 4.060794 1.350449 3.804013 4.058740 21 C 2.868276 4.871735 3.226644 2.398698 3.203593 22 C 1.742231 5.013174 4.640347 2.912950 3.868765 23 C 1.714200 6.004258 7.031566 4.523102 5.440834 24 C 2.542478 6.113669 6.599459 4.952430 5.915349 25 C 3.988983 7.097665 7.631564 6.409296 7.373599 26 C 4.704868 8.064052 8.979598 7.375090 8.331323 27 C 6.080110 9.111279 10.010969 8.709544 9.670596 28 C 6.765951 9.305046 9.876744 9.180386 10.144143 29 C 6.299484 8.492437 8.675360 8.434118 9.383779 30 C 4.982982 7.359577 7.469770 7.048866 7.997771 31 C 8.196734 10.547399 11.127417 10.608474 11.571650 32 H 7.363194 6.709496 5.453173 4.593656 3.651263 33 H 7.417467 7.262304 2.767074 4.940247 4.603708 34 H 3.020729 2.591208 4.492818 2.425365 2.778145 35 H 6.284100 2.660958 4.490318 6.026021 6.335175 36 H 3.733031 5.617592 2.998134 3.325857 4.055232 37 H 2.445799 6.605173 8.070674 5.293647 6.157278 38 H 4.432134 8.173873 9.336518 7.230780 8.160570 39 H 6.776687 9.925373 11.032384 9.501237 10.452838 40 H 7.123161 8.896029 8.800168 9.049860 9.978377 41 H 4.920449 6.860708 6.531606 6.602169 7.519055 42 H 5.270048 6.508318 2.254719 3.352167 3.524774 43 H 4.698040 6.962086 3.828314 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618614 6.149662 0.000000 10 N 15.666265 14.235555 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188461 14.596662 13 C 3.609621 2.432537 1.452941 4.917565 12.381813 14 C 4.478371 2.869666 2.437475 3.778643 11.382377 15 C 4.911101 3.727103 3.281301 3.577981 10.926713 16 C 5.526895 4.202081 4.193243 3.978354 11.036416 17 C 6.101089 5.144524 5.121500 4.764442 11.226677 18 C 6.363285 5.813724 5.491119 5.028830 11.068759 19 C 5.631728 5.336357 4.736905 4.990749 11.295135 20 C 4.746029 4.253409 3.528998 4.469238 11.370886 21 C 5.770481 4.327659 3.756837 2.409101 9.955488 22 C 7.078303 5.392307 5.045521 1.301668 8.877460 23 C 9.190096 7.256637 7.183280 2.307288 7.767122 24 C 9.293311 7.566141 7.257017 1.377054 6.865379 25 C 10.618517 8.979283 8.586957 2.459695 5.389598 26 C 11.799356 10.040439 9.745711 3.737187 4.831678 27 C 13.031614 11.342211 10.983316 4.876918 3.509229 28 C 13.201685 11.689225 11.194516 5.074806 2.595170 29 C 12.166364 10.800984 10.209808 4.230098 3.509806 30 C 10.840908 9.427549 8.869350 2.846602 4.832451 31 C 14.559071 13.095059 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147061 33 H 2.151098 3.228110 2.128630 7.336007 14.520266 34 H 5.849475 4.196369 4.458591 4.074663 11.136900 35 H 7.392359 6.893790 6.575121 5.478588 10.800585 36 H 6.017953 4.873711 4.030630 2.576239 9.735522 37 H 10.051833 8.035416 8.076336 3.350232 7.729784 38 H 11.846190 9.955986 9.788995 4.091125 5.632956 39 H 13.942878 12.180175 11.882084 5.839032 3.491939 40 H 12.479348 11.273971 10.588516 4.862943 3.493083 41 H 10.062493 8.801855 8.150174 2.480945 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171348 43 H 4.155955 2.792344 2.085203 5.149370 12.511777 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645785 4.114387 2.695701 1.577322 0.000000 16 C 5.022968 5.027870 3.891067 2.589664 1.476503 17 C 5.728846 5.713560 4.984848 3.826590 2.448515 18 C 6.293552 5.847175 5.306366 4.376055 2.812374 19 C 5.792031 4.945242 4.520711 3.905518 2.442020 20 C 4.865556 3.897013 3.187911 2.689654 1.467348 21 C 5.470440 4.785943 2.599132 1.467190 1.586449 22 C 6.606417 6.172036 3.887731 2.619482 2.679741 23 C 8.505371 8.404720 6.089228 4.792629 4.887780 24 C 8.791764 8.376040 6.050746 4.834722 4.713092 25 C 10.189208 9.647026 7.336385 6.189851 5.938091 26 C 11.279948 10.865285 8.500152 7.333225 7.179345 27 C 12.569602 12.058049 9.711132 8.584665 8.344899 28 C 12.872856 12.166363 9.906830 8.852484 8.463235 29 C 11.938306 11.099496 8.935597 7.939740 7.447984 30 C 10.575146 9.796216 7.606882 6.570270 6.118872 31 C 14.267928 13.502813 11.268886 10.247562 9.817246 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062011 4.425211 34 H 5.110779 5.455498 4.160090 2.758290 2.217646 35 H 7.345410 6.894326 6.352766 5.386157 3.812805 36 H 5.942353 4.881277 2.756782 2.175371 2.211875 37 H 9.280262 9.329198 7.031032 5.733476 5.866056 38 H 11.216790 10.978750 8.584374 7.387157 7.378718 39 H 13.423849 12.994149 10.615807 9.476099 9.294755 40 H 12.359438 11.379105 9.330639 8.420097 7.826730 41 H 9.896124 8.990428 6.912953 5.949651 5.389238 42 H 4.146576 2.666699 1.086073 2.177740 2.915541 43 H 3.904363 3.175882 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146379 4.664844 4.599386 3.857611 23 C 4.748977 5.607812 6.339717 6.639389 6.124056 24 C 4.809510 5.543586 5.970555 6.148663 5.720028 25 C 6.041088 6.588731 6.823366 7.024963 6.759429 26 C 7.158765 7.707382 8.051305 8.348536 8.088251 27 C 8.344450 8.780574 8.989977 9.289358 9.132106 28 C 8.571642 8.888218 8.870616 9.091419 9.043275 29 C 7.673229 7.947950 7.781569 7.900394 7.884384 30 C 6.366707 6.747227 6.681355 6.777154 6.654816 31 C 9.926553 10.166109 10.062947 10.287624 10.314762 32 H 5.547843 6.175648 6.866468 6.523652 5.705737 33 H 5.512992 6.113590 6.001903 4.919447 3.920815 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709101 37 H 5.579827 6.384017 7.202901 7.607928 7.135646 38 H 7.262736 7.902337 8.425722 8.775924 8.434520 39 H 9.230222 9.676657 9.956887 10.306526 10.140683 40 H 8.130345 8.300267 7.946935 7.990577 8.072243 41 H 5.773895 6.113815 5.893065 5.864567 5.763686 42 H 4.309113 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705433 4.229644 32 H 6.295533 7.319425 9.048563 9.453968 10.879272 33 H 5.003076 6.456264 8.792581 8.603285 9.779571 34 H 2.953567 3.063201 4.299895 4.663572 5.987688 35 H 4.923054 5.324885 6.754090 6.299636 6.963321 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220317 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219216 7.372962 43 H 3.082865 4.119964 6.095540 6.159746 7.451660 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228062 13.598486 12.713165 11.340809 33 H 11.050921 12.175537 12.169825 11.034554 9.786449 34 H 6.960854 8.219549 8.620953 7.867497 6.542289 35 H 8.144906 8.962764 8.750824 7.671090 6.703830 36 H 6.255096 7.325341 7.327821 6.258792 4.971123 37 H 2.922569 4.252546 5.282359 5.303576 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613423 9.736008 9.783810 8.717420 7.449333 43 H 8.518313 9.747060 10.032114 9.150787 7.832870 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458579 4.166973 0.000000 34 H 10.007376 5.504142 6.080840 0.000000 35 H 9.852722 7.880574 6.996250 4.191200 0.000000 36 H 8.645954 6.865243 4.864258 3.963096 5.178133 37 H 6.621981 9.745319 9.770927 5.004978 7.557736 38 H 4.582941 11.781757 11.257392 6.905429 8.589124 39 H 2.675684 14.045639 13.147812 9.024897 9.917000 40 H 2.676307 13.175016 11.220779 8.448624 7.758264 41 H 4.595894 10.705881 8.914670 6.105238 5.945814 42 H 11.092663 5.195692 2.573310 4.785259 6.272273 43 H 11.397077 4.810910 3.530613 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591443 2.279728 0.000000 39 H 8.314088 4.705926 2.453800 0.000000 40 H 6.590619 6.321168 4.956566 4.303187 0.000000 41 H 4.194713 4.776290 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824386 10.690124 8.997655 43 H 3.227623 6.971420 8.518986 10.597348 9.609509 41 42 43 41 H 0.000000 42 H 6.657659 0.000000 43 H 7.235397 1.775805 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): 0.3258596 0.0643689 0.0619615 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 2863.8713481059 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 = 2863.8372001568 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000014 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 4.11D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1947 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2898 908. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000000255 -0.000000128 2 9 -0.000000250 -0.000001668 0.000000046 3 9 -0.000001194 0.000001192 0.000000102 4 8 0.000001108 0.000000688 -0.000000094 5 1 0.000001219 0.000000744 -0.000000138 6 7 0.000000051 0.000002000 -0.000000019 7 7 0.000000846 0.000001502 -0.000000103 8 7 0.000000256 0.000001789 0.000000016 9 7 0.000000057 -0.000000158 -0.000000034 10 7 -0.000001017 -0.000001944 0.000000121 11 6 0.000000661 0.000001615 -0.000000082 12 6 -0.000000184 0.000002045 0.000000011 13 6 0.000000243 0.000001692 -0.000000021 14 6 0.000000277 0.000000843 -0.000000048 15 6 -0.000000221 0.000000306 -0.000000016 16 6 0.000000017 -0.000000464 0.000000005 17 6 -0.000000473 -0.000001001 0.000000043 18 6 -0.000001262 -0.000000906 0.000000147 19 6 -0.000001474 -0.000000100 0.000000135 20 6 -0.000001096 0.000000375 0.000000064 21 6 0.000000030 0.000000549 0.000000035 22 6 0.000000459 0.000000082 -0.000000019 23 6 0.000001233 -0.000000712 -0.000000116 24 6 0.000000484 -0.000000582 -0.000000024 25 6 0.000000202 -0.000000857 -0.000000005 26 6 0.000000665 -0.000001208 -0.000000056 27 6 0.000000345 -0.000001380 0.000000003 28 6 -0.000000446 -0.000001441 0.000000076 29 6 -0.000000921 -0.000001144 0.000000172 30 6 -0.000000601 -0.000000844 0.000000058 31 6 -0.000000684 -0.000001773 -0.000000039 32 1 0.000001027 0.000001456 -0.000000119 33 1 -0.000000721 0.000002389 0.000000054 34 1 0.000000595 -0.000000627 -0.000000047 35 1 -0.000001644 -0.000001334 0.000000157 36 1 -0.000000415 0.000000920 0.000000040 37 1 0.000001618 -0.000001063 -0.000000136 38 1 0.000001235 -0.000001308 -0.000000124 39 1 0.000000694 -0.000001773 -0.000000065 40 1 -0.000001489 -0.000001034 0.000000142 41 1 -0.000000927 -0.000000528 0.000000074 42 1 -0.000000312 0.000001902 0.000000014 43 1 0.000000702 0.000002016 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 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 0.000000112 RMS 0.000000023 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 25 103 DE= -2.77D-11 DEPred=-1.56D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00115 0.00165 0.00271 0.00890 0.01106 Eigenvalues --- 0.01207 0.01451 0.01513 0.01607 0.01812 Eigenvalues --- 0.01876 0.01939 0.01980 0.02052 0.02100 Eigenvalues --- 0.02124 0.02142 0.02152 0.02167 0.02200 Eigenvalues --- 0.02211 0.02221 0.02252 0.02267 0.02426 Eigenvalues --- 0.02506 0.02526 0.02588 0.02632 0.02843 Eigenvalues --- 0.03007 0.03565 0.04952 0.05357 0.05608 Eigenvalues --- 0.05773 0.06029 0.06541 0.07097 0.07539 Eigenvalues --- 0.08228 0.08263 0.09398 0.10520 0.12424 Eigenvalues --- 0.13199 0.14957 0.15611 0.15884 0.15967 Eigenvalues --- 0.16000 0.16009 0.16016 0.16061 0.16225 Eigenvalues --- 0.16720 0.17747 0.18298 0.20521 0.21096 Eigenvalues --- 0.21907 0.22124 0.22890 0.22979 0.23864 Eigenvalues --- 0.24151 0.24377 0.24715 0.24895 0.24999 Eigenvalues --- 0.25032 0.25576 0.26002 0.26914 0.28384 Eigenvalues --- 0.28873 0.29802 0.30652 0.31425 0.32149 Eigenvalues --- 0.32373 0.33298 0.34409 0.34761 0.34980 Eigenvalues --- 0.35048 0.35203 0.35288 0.35380 0.35426 Eigenvalues --- 0.35454 0.35536 0.35600 0.35763 0.35849 Eigenvalues --- 0.35986 0.36261 0.37020 0.40676 0.40792 Eigenvalues --- 0.42284 0.42550 0.43825 0.45872 0.46426 Eigenvalues --- 0.46664 0.47804 0.48325 0.48868 0.49210 Eigenvalues --- 0.50562 0.51377 0.51741 0.53107 0.53516 Eigenvalues --- 0.54747 0.56752 0.56873 0.58484 0.60441 Eigenvalues --- 0.65052 0.68104 1.28563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.54804133D-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= 1.14526191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.764640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241234 7.313452 2 9 0 -1.081508 8.017158 3.886873 3 9 0 3.942212 9.708334 4.065596 4 8 0 3.113880 5.632787 4.849600 5 1 0 3.282234 5.418406 3.910339 6 7 0 5.206613 7.486690 0.927451 7 7 0 4.349703 6.049031 2.434262 8 7 0 4.957416 7.084185 3.062059 9 7 0 2.067092 7.504722 8.473854 10 7 0 -0.540246 9.410978 15.373994 11 6 0 4.523251 6.339409 1.157387 12 6 0 5.457262 7.928548 2.149210 13 6 0 4.960818 7.154172 4.513309 14 6 0 3.562567 6.916590 5.053942 15 6 0 2.450194 8.030539 4.955517 16 6 0 1.092326 7.559618 4.617156 17 6 0 0.152958 8.435563 4.211280 18 6 0 0.395496 9.854154 4.353772 19 6 0 1.685197 10.264591 4.333219 20 6 0 2.693347 9.394639 4.472590 21 6 0 3.119365 7.537990 6.306970 22 6 0 2.338084 6.871798 7.369178 23 6 0 1.066686 5.465536 8.879423 24 6 0 1.345882 6.720256 9.346062 25 6 0 0.942436 7.281843 10.649990 26 6 0 0.409254 6.470511 11.659534 27 6 0 0.024179 7.012952 12.874877 28 6 0 0.174683 8.386434 13.099331 29 6 0 0.712881 9.206865 12.101876 30 6 0 1.092347 8.653138 10.889252 31 6 0 -0.220611 8.953023 14.357330 32 1 0 4.143921 5.700321 0.373426 33 1 0 5.982957 8.833412 2.414345 34 1 0 0.856073 6.508046 4.713144 35 1 0 -0.443299 10.491832 4.628071 36 1 0 3.765209 8.310276 6.711898 37 1 0 0.508575 4.673563 9.356814 38 1 0 0.301035 5.402523 11.506859 39 1 0 -0.386349 6.377538 13.651149 40 1 0 0.830100 10.270080 12.277911 41 1 0 1.509502 9.282294 10.112270 42 1 0 5.360579 8.120270 4.807251 43 1 0 5.603783 6.364152 4.909174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228235 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745875 5.079006 4.343174 0.978015 0.000000 6 N 7.611266 6.969938 4.047514 4.816611 4.108364 7 N 5.598039 5.956647 4.027133 2.744882 1.927688 8 N 5.648622 6.165983 2.987287 2.949658 2.510106 9 N 2.566248 5.587187 5.273018 4.211309 5.162843 10 N 9.354096 11.584025 12.168020 11.763937 12.726640 11 C 6.850008 6.455870 4.488312 4.014733 3.157074 12 C 6.914227 6.766302 3.022508 4.249008 3.759407 13 C 4.685963 6.135704 2.785992 2.416379 2.488796 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723334 3.689863 2.415176 2.490164 2.933927 16 C 3.612149 2.338420 3.611517 2.802390 3.143258 17 C 4.722770 1.343208 3.999952 4.126750 4.357312 18 C 5.640161 2.402934 3.561390 5.045334 5.310908 19 C 5.841031 3.592329 2.339906 4.874566 5.120045 20 C 5.123989 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013173 4.640347 2.912950 3.868764 23 C 1.714200 6.004254 7.031566 4.523102 5.440834 24 C 2.542478 6.113666 6.599459 4.952431 5.915349 25 C 3.988983 7.097661 7.631564 6.409296 7.373598 26 C 4.704868 8.064040 8.979598 7.375091 8.331324 27 C 6.080110 9.111266 10.010968 8.709545 9.670596 28 C 6.765952 9.305039 9.876743 9.180386 10.144142 29 C 6.299485 8.492438 8.675359 8.434117 9.383777 30 C 4.982982 7.359580 7.469769 7.048866 7.997770 31 C 8.196735 10.547391 11.127416 10.608474 11.571649 32 H 7.363195 6.709482 5.453163 4.593657 3.651265 33 H 7.417471 7.262319 2.767086 4.940251 4.603713 34 H 3.020726 2.591208 4.492819 2.425365 2.778141 35 H 6.284099 2.660958 4.490318 6.026021 6.335171 36 H 3.733031 5.617592 2.998135 3.325857 4.055232 37 H 2.445799 6.605168 8.070673 5.293647 6.157277 38 H 4.432134 8.173856 9.336518 7.230782 8.160571 39 H 6.776687 9.925356 11.032383 9.501238 10.452838 40 H 7.123162 8.896034 8.800166 9.049859 9.978375 41 H 4.920449 6.860719 6.531604 6.602168 7.519053 42 H 5.270047 6.508319 2.254721 3.352167 3.524775 43 H 4.698041 6.962085 3.828315 2.595777 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618611 6.149662 0.000000 10 N 15.666265 14.235552 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917565 12.381815 14 C 4.478373 2.869662 2.437475 3.778643 11.382377 15 C 4.911103 3.727095 3.281300 3.577981 10.926710 16 C 5.526898 4.202071 4.193242 3.978354 11.036411 17 C 6.101092 5.144511 5.121498 4.764442 11.226671 18 C 6.363286 5.813711 5.491117 5.028830 11.068753 19 C 5.631728 5.336344 4.736902 4.990749 11.295130 20 C 4.746029 4.253398 3.528995 4.469238 11.370883 21 C 5.770482 4.327655 3.756836 2.409101 9.955488 22 C 7.078305 5.392305 5.045521 1.301667 8.877460 23 C 9.190099 7.256636 7.183281 2.307288 7.767122 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618519 8.979281 8.586957 2.459695 5.389598 26 C 11.799359 10.040439 9.745714 3.737188 4.831677 27 C 13.031616 11.342210 10.983318 4.876918 3.509229 28 C 13.201686 11.689222 11.194516 5.074806 2.595170 29 C 12.166364 10.800979 10.209806 4.230097 3.509806 30 C 10.840907 9.427545 8.869347 2.846601 4.832451 31 C 14.559071 13.095056 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336012 14.520271 34 H 5.849480 4.196361 4.458591 4.074662 11.136895 35 H 7.392360 6.893776 6.575118 5.478589 10.800578 36 H 6.017953 4.873708 4.030630 2.576239 9.735522 37 H 10.051836 8.035415 8.076337 3.350232 7.729784 38 H 11.846194 9.955988 9.788999 4.091127 5.632956 39 H 13.942881 12.180175 11.882087 5.839033 3.491938 40 H 12.479346 11.273965 10.588512 4.862942 3.493083 41 H 10.062491 8.801849 8.150170 2.480943 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171348 43 H 4.155954 2.792348 2.085203 5.149371 12.511782 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612672 1.517839 0.000000 15 C 4.645780 4.114392 2.695700 1.577322 0.000000 16 C 5.022963 5.027876 3.891067 2.589664 1.476503 17 C 5.728838 5.713566 4.984847 3.826590 2.448515 18 C 6.293542 5.847181 5.306366 4.376055 2.812374 19 C 5.792021 4.945247 4.520711 3.905518 2.442020 20 C 4.865547 3.897018 3.187911 2.689655 1.467348 21 C 5.470438 4.785945 2.599132 1.467190 1.586449 22 C 6.606417 6.172039 3.887731 2.619482 2.679741 23 C 8.505371 8.404723 6.089229 4.792629 4.887779 24 C 8.791764 8.376043 6.050747 4.834722 4.713092 25 C 10.189207 9.647029 7.336385 6.189851 5.938090 26 C 11.279948 10.865289 8.500156 7.333226 7.179343 27 C 12.569601 12.058053 9.711136 8.584666 8.344896 28 C 12.872854 12.166365 9.906832 8.852484 8.463233 29 C 11.938302 11.099496 8.935595 7.939739 7.447983 30 C 10.575143 9.796217 7.606879 6.570269 6.118872 31 C 14.267925 13.502814 11.268887 10.247562 9.817243 32 H 1.080241 3.137399 4.463143 4.870782 5.412410 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110777 5.455504 4.160090 2.758290 2.217646 35 H 7.345399 6.894332 6.352766 5.386157 3.812806 36 H 5.942351 4.881279 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031033 5.733476 5.866054 38 H 11.216792 10.978756 8.584380 7.387160 7.378715 39 H 13.423849 12.994154 10.615812 9.476101 9.294752 40 H 12.359433 11.379104 9.330635 8.420096 7.826730 41 H 9.896120 8.990427 6.912948 5.949649 5.389239 42 H 4.146575 2.666700 1.086073 2.177740 2.915541 43 H 3.904365 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146379 4.664844 4.599387 3.857611 23 C 4.748974 5.607809 6.339715 6.639387 6.124055 24 C 4.809508 5.543584 5.970553 6.148662 5.720027 25 C 6.041086 6.588728 6.823364 7.024962 6.759428 26 C 7.158758 7.707373 8.051297 8.348530 8.088248 27 C 8.344443 8.780564 8.989968 9.289352 9.132103 28 C 8.571638 8.888213 8.870611 9.091416 9.043273 29 C 7.673229 7.947951 7.781570 7.900394 7.884384 30 C 6.366708 6.747229 6.681358 6.777155 6.654816 31 C 9.926549 10.166103 10.062942 10.287620 10.314759 32 H 5.547834 6.175634 6.866453 6.523637 5.705726 33 H 5.513003 6.113604 6.001918 4.919461 3.920827 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393095 3.715362 2.709101 37 H 5.579824 6.384013 7.202898 7.607926 7.135645 38 H 7.262727 7.902324 8.425710 8.775917 8.434517 39 H 9.230213 9.676644 9.956875 10.306518 10.140679 40 H 8.130347 8.300272 7.946940 7.990580 8.072244 41 H 5.773900 6.113824 5.893075 5.864573 5.763688 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133193 4.137143 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295529 7.319423 9.048563 9.453966 10.879269 33 H 5.003080 6.456269 8.792585 8.603290 9.779575 34 H 2.953567 3.063200 4.299892 4.663569 5.987685 35 H 4.923054 5.324886 6.754088 6.299634 6.963318 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865128 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219215 7.372962 43 H 3.082866 4.119965 6.095542 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598482 12.713160 11.340804 33 H 11.050927 12.175543 12.169830 11.034557 9.786451 34 H 6.960847 8.219541 8.620949 7.867496 6.542290 35 H 8.144896 8.962753 8.750819 7.671092 6.703834 36 H 6.255099 7.325344 7.327822 6.258789 4.971120 37 H 2.922568 4.252545 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783811 8.717417 7.449329 43 H 8.518321 9.747068 10.032119 9.150787 7.832869 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007372 5.504136 6.080851 0.000000 35 H 9.852715 7.880557 6.996265 4.191200 0.000000 36 H 8.645954 6.865240 4.864262 3.963095 5.178133 37 H 6.621982 9.745319 9.770931 5.004973 7.557733 38 H 4.582941 11.781756 11.257400 6.905419 8.589110 39 H 2.675683 14.045637 13.147819 9.024887 9.916985 40 H 2.676306 13.175010 11.220780 8.448626 7.758271 41 H 4.595894 10.705876 8.914671 6.105242 5.945826 42 H 11.092663 5.195692 2.573310 4.785259 6.272274 43 H 11.397081 4.810913 3.530608 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591447 2.279725 0.000000 39 H 8.314092 4.705925 2.453800 0.000000 40 H 6.590615 6.321170 4.956566 4.303186 0.000000 41 H 4.194707 4.776292 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824392 10.690128 8.997650 43 H 3.227625 6.971423 8.518997 10.597357 9.609506 41 42 43 41 H 0.000000 42 H 6.657652 0.000000 43 H 7.235392 1.775806 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): 0.3258598 0.0643689 0.0619615 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 2863.8715737745 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 = 2863.8374258200 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000016 -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 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2633 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 488. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 -0.000000268 -0.000000103 2 9 -0.000000266 -0.000001678 0.000000021 3 9 -0.000001299 0.000001068 0.000000137 4 8 0.000001042 0.000000602 -0.000000115 5 1 0.000001219 0.000000768 -0.000000132 6 7 0.000000038 0.000002016 -0.000000103 7 7 0.000000913 0.000001459 -0.000000096 8 7 0.000000221 0.000001743 -0.000000081 9 7 0.000000018 -0.000000105 0.000000049 10 7 -0.000000990 -0.000001953 0.000000100 11 6 0.000000616 0.000001545 -0.000000007 12 6 -0.000000217 0.000002171 0.000000163 13 6 0.000000234 0.000001674 -0.000000017 14 6 0.000000445 0.000001058 -0.000000075 15 6 -0.000000274 0.000000193 -0.000000007 16 6 0.000000034 -0.000000514 0.000000033 17 6 -0.000000537 -0.000000930 0.000000034 18 6 -0.000001330 -0.000000888 0.000000117 19 6 -0.000001505 -0.000000160 0.000000125 20 6 -0.000000848 0.000000547 0.000000082 21 6 0.000000097 0.000000474 0.000000094 22 6 0.000000390 0.000000097 -0.000000139 23 6 0.000001180 -0.000000692 -0.000000092 24 6 0.000000487 -0.000000625 -0.000000038 25 6 0.000000166 -0.000000902 -0.000000008 26 6 0.000000647 -0.000001243 -0.000000055 27 6 0.000000350 -0.000001583 -0.000000047 28 6 -0.000000422 -0.000001425 0.000000046 29 6 -0.000000881 -0.000001037 0.000000037 30 6 -0.000000593 -0.000000786 0.000000056 31 6 -0.000000751 -0.000001709 0.000000116 32 1 0.000001062 0.000001447 -0.000000115 33 1 -0.000000713 0.000002402 0.000000033 34 1 0.000000595 -0.000000627 -0.000000059 35 1 -0.000001627 -0.000001331 0.000000176 36 1 -0.000000381 0.000000911 -0.000000009 37 1 0.000001670 -0.000001051 -0.000000145 38 1 0.000001267 -0.000001270 -0.000000091 39 1 0.000000717 -0.000001792 -0.000000044 40 1 -0.000001488 -0.000001021 0.000000135 41 1 -0.000000949 -0.000000527 0.000000097 42 1 -0.000000302 0.000001886 0.000000004 43 1 0.000000674 0.000002055 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000119 RMS 0.000000030 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 25 104 DE= -1.96D-11 DEPred=-1.76D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 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 --- 0.00144 0.00181 0.00307 0.00912 0.01098 Eigenvalues --- 0.01241 0.01505 0.01525 0.01614 0.01813 Eigenvalues --- 0.01878 0.01938 0.01983 0.02031 0.02101 Eigenvalues --- 0.02125 0.02152 0.02166 0.02174 0.02200 Eigenvalues --- 0.02211 0.02218 0.02259 0.02267 0.02426 Eigenvalues --- 0.02507 0.02524 0.02587 0.02627 0.02807 Eigenvalues --- 0.02998 0.03542 0.04827 0.05305 0.05627 Eigenvalues --- 0.05819 0.06027 0.06613 0.07077 0.07505 Eigenvalues --- 0.07927 0.08409 0.09373 0.10337 0.12352 Eigenvalues --- 0.13111 0.14730 0.15717 0.15889 0.15966 Eigenvalues --- 0.16000 0.16007 0.16016 0.16065 0.16220 Eigenvalues --- 0.16677 0.17721 0.18190 0.20516 0.21102 Eigenvalues --- 0.21991 0.22294 0.22886 0.22998 0.23882 Eigenvalues --- 0.24143 0.24378 0.24685 0.24888 0.24993 Eigenvalues --- 0.25026 0.25565 0.25996 0.26799 0.28540 Eigenvalues --- 0.28896 0.29821 0.30562 0.31550 0.32199 Eigenvalues --- 0.32350 0.33312 0.34400 0.34786 0.34981 Eigenvalues --- 0.35061 0.35200 0.35284 0.35374 0.35426 Eigenvalues --- 0.35442 0.35534 0.35585 0.35764 0.35849 Eigenvalues --- 0.35985 0.36274 0.37010 0.40577 0.40704 Eigenvalues --- 0.42275 0.42553 0.43896 0.45859 0.46455 Eigenvalues --- 0.46649 0.47820 0.48025 0.48783 0.49228 Eigenvalues --- 0.50553 0.51334 0.51760 0.53097 0.53739 Eigenvalues --- 0.54690 0.56725 0.57166 0.58460 0.60498 Eigenvalues --- 0.64991 0.68247 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.47691789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43713427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 -0.00000 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2.44275 0.00000 0.00000 0.00000 0.00000 2.44275 D42 -0.10820 -0.00000 0.00000 0.00000 0.00000 -0.10820 D43 0.08114 -0.00000 0.00000 -0.00000 -0.00000 0.08113 D44 2.67808 0.00000 0.00000 0.00000 0.00000 2.67808 D45 -2.39961 -0.00000 0.00000 -0.00000 -0.00000 -2.39961 D46 0.19734 -0.00000 0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 0.00000 0.00000 -0.00000 -0.00000 0.28264 D49 -0.25418 -0.00000 0.00000 0.00000 0.00000 -0.25418 D50 2.90376 -0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 -0.00000 0.00000 -0.00000 -0.00000 2.30954 D52 -0.81571 -0.00000 0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 0.00000 0.00000 -0.00000 -0.00000 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17528 -0.00000 0.00000 0.00000 0.00000 1.17528 D58 -2.06351 -0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 -0.00000 -0.00000 -0.23612 D60 -2.57334 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 -0.00000 0.00000 0.00000 0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05161 0.00000 0.00000 0.00002 0.00002 -0.05159 D76 3.07313 -0.00000 0.00000 0.00002 0.00002 3.07315 D77 1.28488 0.00000 0.00000 0.00002 0.00002 1.28490 D78 -1.87357 0.00000 0.00000 0.00002 0.00002 -1.87355 D79 -2.66942 0.00000 0.00000 0.00002 0.00002 -2.66940 D80 0.45532 -0.00000 0.00000 0.00002 0.00002 0.45533 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95250 0.00000 0.00000 0.00004 0.00004 -2.95246 D86 0.18970 0.00000 0.00000 0.00004 0.00004 0.18974 D87 0.19965 0.00000 0.00000 0.00004 0.00004 0.19969 D88 -2.94134 0.00000 0.00000 0.00004 0.00004 -2.94130 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.571985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726933 5.241224 7.313456 2 9 0 -1.081504 8.017202 3.886907 3 9 0 3.942233 9.708330 4.065604 4 8 0 3.113869 5.632786 4.849591 5 1 0 3.282223 5.418405 3.910330 6 7 0 5.206594 7.486683 0.927442 7 7 0 4.349699 6.049016 2.434254 8 7 0 4.957410 7.084172 3.062050 9 7 0 2.067097 7.504718 8.473852 10 7 0 -0.540282 9.410983 15.373974 11 6 0 4.523239 6.339399 1.157379 12 6 0 5.457247 7.928540 2.149200 13 6 0 4.960819 7.154156 4.513300 14 6 0 3.562569 6.916584 5.053938 15 6 0 2.450205 8.030544 4.955525 16 6 0 1.092331 7.559637 4.617172 17 6 0 0.152968 8.435593 4.211308 18 6 0 0.395520 9.854181 4.353806 19 6 0 1.685225 10.264606 4.333245 20 6 0 2.693368 9.394644 4.472605 21 6 0 3.119379 7.537980 6.306972 22 6 0 2.338095 6.871791 7.369179 23 6 0 1.066698 5.465529 8.879426 24 6 0 1.345888 6.720251 9.346060 25 6 0 0.942434 7.281840 10.649986 26 6 0 0.409298 6.470501 11.659546 27 6 0 0.024215 7.012944 12.874886 28 6 0 0.174664 8.386435 13.099318 29 6 0 0.712817 9.206874 12.101846 30 6 0 1.092293 8.653145 10.889226 31 6 0 -0.220639 8.953026 14.357314 32 1 0 4.143908 5.700309 0.373418 33 1 0 5.982939 8.833406 2.414334 34 1 0 0.856068 6.508067 4.713155 35 1 0 -0.443267 10.491866 4.628115 36 1 0 3.765233 8.310258 6.711900 37 1 0 0.508587 4.673557 9.356818 38 1 0 0.301124 5.402506 11.506888 39 1 0 -0.386277 6.377524 13.651173 40 1 0 0.829994 10.270097 12.277865 41 1 0 1.509414 9.282307 10.112230 42 1 0 5.360590 8.120250 4.807242 43 1 0 5.603780 6.364130 4.909160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854390 4.920707 4.232125 0.000000 5 H 3.745877 5.079017 4.343176 0.978015 0.000000 6 N 7.611262 6.969940 4.047516 4.816606 4.108357 7 N 5.598039 5.956670 4.027146 2.744882 1.927686 8 N 5.648619 6.165989 2.987291 2.949656 2.510102 9 N 2.566249 5.587163 5.273015 4.211309 5.162845 10 N 9.354095 11.583965 12.168015 11.763937 12.726640 11 C 6.850008 6.455888 4.488323 4.014730 3.157069 12 C 6.914222 6.766296 3.022503 4.249003 3.759400 13 C 4.685958 6.135706 2.785992 2.416379 2.488793 14 C 3.358841 4.913322 2.985765 1.375219 1.905511 15 C 3.723341 3.689863 2.415175 2.490164 2.933932 16 C 3.612161 2.338420 3.611517 2.802390 3.143267 17 C 4.722783 1.343208 3.999952 4.126751 4.357322 18 C 5.640174 2.402934 3.561391 5.045335 5.310917 19 C 5.841041 3.592330 2.339906 4.874566 5.120051 20 C 5.123996 4.060794 1.350449 3.804014 4.058742 21 C 2.868275 4.871733 3.226645 2.398699 3.203593 22 C 1.742231 5.013167 4.640347 2.912951 3.868766 23 C 1.714200 6.004253 7.031567 4.523102 5.440835 24 C 2.542478 6.113646 6.599457 4.952431 5.915350 25 C 3.988982 7.097627 7.631561 6.409297 7.373599 26 C 4.704868 8.064037 8.979594 7.375090 8.331324 27 C 6.080110 9.111252 10.010965 8.709544 9.670597 28 C 6.765950 9.304988 9.876738 9.180387 10.144142 29 C 6.299483 8.492357 8.675354 8.434119 9.383778 30 C 4.982981 7.359503 7.469765 7.048867 7.997770 31 C 8.196733 10.547335 11.127411 10.608474 11.571649 32 H 7.363196 6.709511 5.453177 4.593655 3.651262 33 H 7.417464 7.262302 2.767069 4.940245 4.603706 34 H 3.020739 2.591208 4.492819 2.425365 2.778151 35 H 6.284112 2.660959 4.490318 6.026021 6.335180 36 H 3.733029 5.617591 2.998135 3.325857 4.055232 37 H 2.445800 6.605170 8.070675 5.293648 6.157279 38 H 4.432134 8.173886 9.336514 7.230779 8.160570 39 H 6.776687 9.925360 11.032379 9.501237 10.452838 40 H 7.123160 8.895928 8.800161 9.049861 9.978375 41 H 4.920447 6.860612 6.531599 6.602170 7.519053 42 H 5.270044 6.508318 2.254719 3.352167 3.524773 43 H 4.698032 6.962088 3.828315 2.595779 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618616 6.149664 0.000000 10 N 15.666263 14.235557 13.682914 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188461 14.596665 13 C 3.609621 2.432537 1.452941 4.917570 12.381826 14 C 4.478371 2.869667 2.437475 3.778644 11.382379 15 C 4.911102 3.727108 3.281302 3.577973 10.926697 16 C 5.526897 4.202089 4.193245 3.978337 11.036381 17 C 6.101094 5.144533 5.121503 4.764420 11.226625 18 C 6.363289 5.813733 5.491122 5.028809 11.068706 19 C 5.631731 5.336364 4.736907 4.990734 11.295098 20 C 4.746031 4.253414 3.528999 4.469229 11.370866 21 C 5.770481 4.327660 3.756836 2.409102 9.955490 22 C 7.078302 5.392309 5.045521 1.301668 8.877460 23 C 9.190095 7.256637 7.183279 2.307289 7.767120 24 C 9.293310 7.566142 7.257018 1.377054 6.865378 25 C 10.618516 8.979284 8.586959 2.459695 5.389598 26 C 11.799353 10.040439 9.745709 3.737185 4.831678 27 C 13.031612 11.342211 10.983316 4.876916 3.509229 28 C 13.201683 11.689227 11.194520 5.074807 2.595170 29 C 12.166363 10.800986 10.209816 4.230101 3.509806 30 C 10.840906 9.427551 8.869357 2.846605 4.832451 31 C 14.559069 13.095061 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147056 33 H 2.151098 3.228110 2.128630 7.336007 14.520272 34 H 5.849478 4.196376 4.458593 4.074646 11.136866 35 H 7.392363 6.893799 6.575124 5.478564 10.800519 36 H 6.017953 4.873712 4.030630 2.576244 9.735532 37 H 10.051832 8.035416 8.076335 3.350232 7.729780 38 H 11.846186 9.955984 9.788988 4.091120 5.632957 39 H 13.942876 12.180175 11.882082 5.839030 3.491938 40 H 12.479347 11.273975 10.588527 4.862947 3.493083 41 H 10.062492 8.801858 8.150185 2.480951 5.648341 42 H 3.934205 3.308017 2.069228 4.966891 12.171364 43 H 4.155955 2.792342 2.085203 5.149378 12.511800 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645789 4.114386 2.695700 1.577322 0.000000 16 C 5.022975 5.027869 3.891068 2.589664 1.476503 17 C 5.728855 5.713560 4.984849 3.826590 2.448515 18 C 6.293560 5.847176 5.306367 4.376055 2.812374 19 C 5.792038 4.945241 4.520712 3.905518 2.442020 20 C 4.865561 3.897012 3.187911 2.689655 1.467348 21 C 5.470442 4.785942 2.599131 1.467190 1.586450 22 C 6.606418 6.172035 3.887732 2.619482 2.679740 23 C 8.505370 8.404718 6.089228 4.792628 4.887780 24 C 8.791764 8.376039 6.050749 4.834722 4.713086 25 C 10.189207 9.647026 7.336391 6.189852 5.938081 26 C 11.279947 10.865282 8.500150 7.333223 7.179341 27 C 12.569600 12.058047 9.711134 8.584664 8.344892 28 C 12.872854 12.166365 9.906840 8.852485 8.463221 29 C 11.938303 11.099501 8.935614 7.939743 7.447964 30 C 10.575143 9.796221 7.606898 6.570274 6.118853 31 C 14.267926 13.502815 11.268897 10.247564 9.817231 32 H 1.080241 3.137399 4.463142 4.870785 5.412423 33 H 3.151307 1.079551 2.875808 4.062009 4.425207 34 H 5.110786 5.455498 4.160091 2.758290 2.217646 35 H 7.345419 6.894326 6.352766 5.386157 3.812805 36 H 5.942354 4.881276 2.756780 2.175371 2.211875 37 H 9.280262 9.329197 7.031032 5.733476 5.866057 38 H 11.216789 10.978742 8.584364 7.387152 7.378719 39 H 13.423848 12.994145 10.615805 9.476097 9.294751 40 H 12.359435 11.379113 9.330662 8.420103 7.826707 41 H 9.896121 8.990435 6.912976 5.949656 5.389212 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904362 3.175883 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644540 22 C 3.098162 4.146373 4.664839 4.599384 3.857609 23 C 4.748974 5.607808 6.339715 6.639388 6.124057 24 C 4.809496 5.543568 5.970537 6.148652 5.720021 25 C 6.041067 6.588701 6.823337 7.024944 6.759418 26 C 7.158756 7.707370 8.051293 8.348527 8.088245 27 C 8.344435 8.780552 8.989956 9.289343 9.132097 28 C 8.571611 8.888173 8.870571 9.091389 9.043258 29 C 7.673185 7.947887 7.781504 7.900350 7.884361 30 C 6.366665 6.747166 6.681294 6.777113 6.654794 31 C 9.926520 10.166059 10.062897 10.287590 10.314743 32 H 5.547852 6.175660 6.866480 6.523661 5.705744 33 H 5.512988 6.113586 6.001899 4.919441 3.920810 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393093 3.715361 2.709101 37 H 5.579826 6.384016 7.202901 7.607929 7.135648 38 H 7.262742 7.902346 8.425729 8.775928 8.434520 39 H 9.230214 9.676647 9.956876 10.306518 10.140677 40 H 8.130291 8.300187 7.946852 7.990521 8.072215 41 H 5.773839 6.113735 5.892983 5.864511 5.763657 42 H 4.309112 5.251086 5.278639 4.281500 2.974918 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279642 5.973841 4.409645 3.779563 2.421903 28 C 7.451656 6.309443 5.209118 4.270231 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133198 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295535 7.319426 9.048564 9.453968 10.879270 33 H 5.003073 6.456262 8.792579 8.603284 9.779571 34 H 2.953566 3.063195 4.299891 4.663556 5.987666 35 H 4.923053 5.324880 6.754088 6.299616 6.963286 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288238 4.840318 2.737450 2.738095 2.162743 39 H 8.220314 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157763 5.889762 4.632820 3.404748 41 H 4.484936 3.744547 4.035294 2.679157 2.147676 42 H 2.758850 4.154233 6.485964 6.219220 7.372970 43 H 3.082864 4.119965 6.095539 6.159752 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598481 12.713159 11.340803 33 H 11.050916 12.175534 12.169829 11.034562 9.786456 34 H 6.960845 8.219533 8.620923 7.867454 6.542248 35 H 8.144892 8.962738 8.750769 7.671009 6.703756 36 H 6.255094 7.325342 7.327830 6.258808 4.971140 37 H 2.922572 4.252546 5.282355 5.303570 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736011 9.783823 8.717442 7.449353 43 H 8.518313 9.747066 10.032133 9.150816 7.832898 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007343 5.504151 6.080838 0.000000 35 H 9.852659 7.880586 6.996245 4.191200 0.000000 36 H 8.645963 6.865244 4.864256 3.963094 5.178131 37 H 6.621978 9.745319 9.770925 5.004975 7.557736 38 H 4.582942 11.781759 11.257382 6.905435 8.589134 39 H 2.675683 14.045639 13.147807 9.024889 9.916987 40 H 2.676306 13.175008 11.220792 8.448572 7.758159 41 H 4.595894 10.705873 8.914682 6.105185 5.945714 42 H 11.092678 5.195692 2.573310 4.785259 6.272272 43 H 11.397098 4.810908 3.530616 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591432 2.279739 0.000000 39 H 8.314085 4.705930 2.453801 0.000000 40 H 6.590641 6.321161 4.956566 4.303187 0.000000 41 H 4.194740 4.776283 4.296264 4.955353 2.475341 42 H 2.491784 7.491346 8.824374 10.690121 8.997685 43 H 3.227621 6.971419 8.518972 10.597346 9.609547 41 42 43 41 H 0.000000 42 H 6.657690 0.000000 43 H 7.235435 1.775805 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): 0.3258604 0.0643690 0.0619615 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 2863.8719469668 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 = 2863.8377990027 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000026 0.000024 -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 3.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001326 -0.000000300 -0.000000111 2 9 -0.000000195 -0.000001630 0.000000063 3 9 -0.000001068 0.000001235 0.000000051 4 8 0.000001120 0.000000667 -0.000000139 5 1 0.000001193 0.000000794 -0.000000065 6 7 0.000000073 0.000002072 0.000000028 7 7 0.000000800 0.000001496 -0.000000084 8 7 0.000000335 0.000001781 -0.000000028 9 7 0.000000116 -0.000000127 -0.000000027 10 7 -0.000001000 -0.000001956 0.000000125 11 6 0.000000721 0.000001627 -0.000000089 12 6 -0.000000230 0.000002034 -0.000000125 13 6 0.000000282 0.000001727 -0.000000083 14 6 0.000000289 0.000000739 0.000000029 15 6 -0.000000251 0.000000236 0.000000041 16 6 0.000000004 -0.000000435 -0.000000019 17 6 -0.000000502 -0.000001107 0.000000028 18 6 -0.000001250 -0.000000753 0.000000141 19 6 -0.000001543 -0.000000123 0.000000138 20 6 -0.000001172 0.000000289 0.000000129 21 6 -0.000000023 0.000000706 -0.000000107 22 6 0.000000404 0.000000058 0.000000044 23 6 0.000001203 -0.000000746 -0.000000138 24 6 0.000000502 -0.000000576 -0.000000037 25 6 0.000000202 -0.000000869 -0.000000029 26 6 0.000000646 -0.000001243 -0.000000047 27 6 0.000000324 -0.000001499 -0.000000000 28 6 -0.000000436 -0.000001429 0.000000065 29 6 -0.000000880 -0.000001083 0.000000115 30 6 -0.000000572 -0.000000813 0.000000056 31 6 -0.000000728 -0.000001728 0.000000037 32 1 0.000001016 0.000001446 -0.000000092 33 1 -0.000000721 0.000002335 0.000000075 34 1 0.000000612 -0.000000607 -0.000000050 35 1 -0.000001641 -0.000001382 0.000000143 36 1 -0.000000438 0.000000902 0.000000085 37 1 0.000001634 -0.000001045 -0.000000152 38 1 0.000001201 -0.000001272 -0.000000119 39 1 0.000000678 -0.000001765 -0.000000070 40 1 -0.000001465 -0.000001036 0.000000157 41 1 -0.000000920 -0.000000541 0.000000095 42 1 -0.000000309 0.000001896 0.000000036 43 1 0.000000663 0.000002024 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 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 0.000000155 RMS 0.000000037 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 25 105 DE= 2.41D-11 DEPred=-9.57D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00093 0.00179 0.00293 0.00922 0.01112 Eigenvalues --- 0.01256 0.01511 0.01526 0.01634 0.01812 Eigenvalues --- 0.01878 0.01942 0.01980 0.02047 0.02101 Eigenvalues --- 0.02124 0.02152 0.02167 0.02192 0.02200 Eigenvalues --- 0.02211 0.02220 0.02254 0.02269 0.02424 Eigenvalues --- 0.02508 0.02528 0.02590 0.02628 0.02854 Eigenvalues --- 0.02986 0.03554 0.04965 0.05412 0.05620 Eigenvalues --- 0.05825 0.06083 0.06666 0.07201 0.07532 Eigenvalues --- 0.08043 0.08351 0.09388 0.10381 0.12445 Eigenvalues --- 0.13117 0.14948 0.15712 0.15883 0.15967 Eigenvalues --- 0.16000 0.16008 0.16016 0.16067 0.16220 Eigenvalues --- 0.16724 0.17704 0.18288 0.20546 0.21108 Eigenvalues --- 0.21987 0.22270 0.22887 0.22991 0.23921 Eigenvalues --- 0.24159 0.24397 0.24676 0.24879 0.24986 Eigenvalues --- 0.25022 0.25573 0.25997 0.26914 0.28521 Eigenvalues --- 0.28914 0.29809 0.30683 0.31599 0.32277 Eigenvalues --- 0.32295 0.33314 0.34416 0.34828 0.34981 Eigenvalues --- 0.35069 0.35202 0.35291 0.35379 0.35426 Eigenvalues --- 0.35444 0.35537 0.35597 0.35762 0.35861 Eigenvalues --- 0.35986 0.36258 0.36988 0.40646 0.41162 Eigenvalues --- 0.42279 0.42553 0.44119 0.45866 0.46477 Eigenvalues --- 0.46652 0.47814 0.48105 0.48887 0.49279 Eigenvalues --- 0.50627 0.51368 0.51730 0.53165 0.53811 Eigenvalues --- 0.54743 0.56706 0.57442 0.58388 0.60510 Eigenvalues --- 0.64995 0.68306 1.28576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.06689616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35497 0.64503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 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0.00000 0.00000 3.06522 D55 -2.55057 0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 0.00000 0.00000 0.00000 0.00000 0.49383 D57 1.17528 0.00000 -0.00000 0.00000 0.00000 1.17528 D58 -2.06351 0.00000 -0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 -0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57334 -0.00000 -0.00000 0.00000 -0.00000 -2.57334 D61 2.28090 -0.00000 0.00000 -0.00000 0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 0.00000 -0.05633 D63 3.12892 0.00000 -0.00000 0.00000 -0.00000 3.12892 D64 -0.20708 -0.00000 -0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 -0.00000 -0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 -0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 -0.00000 0.00000 0.00000 0.48318 D70 -2.49000 -0.00000 -0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 0.00000 0.00000 -0.00000 0.00000 -0.25013 D72 2.71190 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.798428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241233 7.313451 2 9 0 -1.081507 8.017173 3.886880 3 9 0 3.942218 9.708334 4.065598 4 8 0 3.113876 5.632787 4.849597 5 1 0 3.282233 5.418405 3.910337 6 7 0 5.206607 7.486686 0.927449 7 7 0 4.349709 6.049021 2.434262 8 7 0 4.957415 7.084180 3.062058 9 7 0 2.067092 7.504722 8.473853 10 7 0 -0.540251 9.410977 15.373991 11 6 0 4.523253 6.339400 1.157387 12 6 0 5.457254 7.928546 2.149207 13 6 0 4.960818 7.154168 4.513308 14 6 0 3.562567 6.916589 5.053941 15 6 0 2.450196 8.030542 4.955518 16 6 0 1.092327 7.559624 4.617158 17 6 0 0.152961 8.435574 4.211286 18 6 0 0.395503 9.854164 4.353781 19 6 0 1.685205 10.264596 4.333226 20 6 0 2.693353 9.394642 4.472594 21 6 0 3.119367 7.537988 6.306970 22 6 0 2.338084 6.871797 7.369177 23 6 0 1.066686 5.465535 8.879422 24 6 0 1.345882 6.720255 9.346060 25 6 0 0.942434 7.281842 10.649989 26 6 0 0.409269 6.470508 11.659538 27 6 0 0.024193 7.012948 12.874881 28 6 0 0.174680 8.386433 13.099328 29 6 0 0.712862 9.206867 12.101868 30 6 0 1.092329 8.653140 10.889245 31 6 0 -0.220615 8.953022 14.357328 32 1 0 4.143927 5.700308 0.373426 33 1 0 5.982943 8.833414 2.414341 34 1 0 0.856071 6.508053 4.713143 35 1 0 -0.443290 10.491844 4.628084 36 1 0 3.765214 8.310271 6.711898 37 1 0 0.508574 4.673563 9.356813 38 1 0 0.301063 5.402517 11.506868 39 1 0 -0.386323 6.377532 13.651158 40 1 0 0.830069 10.270085 12.277899 41 1 0 1.509473 9.282298 10.112258 42 1 0 5.360582 8.120265 4.807249 43 1 0 5.603781 6.364147 4.909173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228238 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745876 5.079013 4.343176 0.978015 0.000000 6 N 7.611263 6.969937 4.047515 4.816608 4.108360 7 N 5.598040 5.956662 4.027142 2.744882 1.927687 8 N 5.648621 6.165986 2.987290 2.949657 2.510103 9 N 2.566249 5.587181 5.273018 4.211309 5.162844 10 N 9.354096 11.584013 12.168020 11.763937 12.726640 11 C 6.850007 6.455880 4.488319 4.014731 3.157071 12 C 6.914224 6.766296 3.022504 4.249004 3.759402 13 C 4.685963 6.135705 2.785992 2.416379 2.488794 14 C 3.358842 4.913322 2.985765 1.375219 1.905511 15 C 3.723335 3.689864 2.415176 2.490163 2.933930 16 C 3.612152 2.338420 3.611516 2.802390 3.143263 17 C 4.722772 1.343208 3.999952 4.126750 4.357318 18 C 5.640163 2.402934 3.561391 5.045335 5.310914 19 C 5.841033 3.592329 2.339906 4.874566 5.120049 20 C 5.123990 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871734 3.226645 2.398698 3.203593 22 C 1.742231 5.013171 4.640347 2.912950 3.868765 23 C 1.714200 6.004254 7.031567 4.523102 5.440834 24 C 2.542478 6.113662 6.599459 4.952431 5.915350 25 C 3.988982 7.097654 7.631564 6.409296 7.373599 26 C 4.704868 8.064043 8.979598 7.375091 8.331324 27 C 6.080110 9.111268 10.010969 8.709544 9.670597 28 C 6.765951 9.305029 9.876743 9.180386 10.144143 29 C 6.299484 8.492418 8.675359 8.434118 9.383778 30 C 4.982982 7.359560 7.469769 7.048866 7.997771 31 C 8.196734 10.547380 11.127416 10.608474 11.571650 32 H 7.363195 6.709499 5.453172 4.593656 3.651263 33 H 7.417467 7.262305 2.767073 4.940246 4.603708 34 H 3.020730 2.591208 4.492818 2.425365 2.778146 35 H 6.284099 2.660958 4.490318 6.026021 6.335176 36 H 3.733031 5.617591 2.998135 3.325857 4.055232 37 H 2.445800 6.605169 8.070674 5.293647 6.157278 38 H 4.432134 8.173869 9.336518 7.230781 8.160570 39 H 6.776687 9.925363 11.032383 9.501237 10.452838 40 H 7.123161 8.896006 8.800166 9.049860 9.978376 41 H 4.920448 6.860689 6.531604 6.602169 7.519054 42 H 5.270047 6.508318 2.254720 3.352167 3.524774 43 H 4.698039 6.962087 3.828315 2.595778 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618615 6.149663 0.000000 10 N 15.666264 14.235555 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400827 12 C 1.323162 2.200120 1.340183 7.188461 14.596663 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478371 2.869666 2.437475 3.778643 11.382378 15 C 4.911101 3.727103 3.281301 3.577979 10.926709 16 C 5.526895 4.202082 4.193244 3.978351 11.036407 17 C 6.101091 5.144525 5.121501 4.764437 11.226662 18 C 6.363287 5.813726 5.491120 5.028824 11.068743 19 C 5.631729 5.336358 4.736906 4.990745 11.295123 20 C 4.746029 4.253409 3.528998 4.469236 11.370880 21 C 5.770481 4.327659 3.756837 2.409101 9.955489 22 C 7.078303 5.392308 5.045521 1.301668 8.877460 23 C 9.190096 7.256637 7.183280 2.307288 7.767121 24 C 9.293311 7.566141 7.257018 1.377054 6.865379 25 C 10.618517 8.979283 8.586958 2.459695 5.389598 26 C 11.799356 10.040440 9.745712 3.737187 4.831678 27 C 13.031614 11.342211 10.983317 4.876918 3.509229 28 C 13.201684 11.689225 11.194517 5.074806 2.595170 29 C 12.166364 10.800984 10.209809 4.230099 3.509806 30 C 10.840907 9.427549 8.869351 2.846602 4.832451 31 C 14.559070 13.095059 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147059 33 H 2.151098 3.228110 2.128630 7.336007 14.520268 34 H 5.849475 4.196369 4.458591 4.074660 11.136892 35 H 7.392361 6.893792 6.575122 5.478581 10.800564 36 H 6.017953 4.873711 4.030630 2.576240 9.735524 37 H 10.051833 8.035416 8.076336 3.350232 7.729783 38 H 11.846190 9.955987 9.788995 4.091124 5.632956 39 H 13.942878 12.180175 11.882085 5.839032 3.491938 40 H 12.479347 11.273971 10.588517 4.862944 3.493083 41 H 10.062492 8.801855 8.150175 2.480945 5.648341 42 H 3.934206 3.308017 2.069228 4.966886 12.171352 43 H 4.155955 2.792344 2.085203 5.149371 12.511783 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645785 4.114387 2.695700 1.577322 0.000000 16 C 5.022969 5.027870 3.891067 2.589664 1.476503 17 C 5.728848 5.713561 4.984848 3.826590 2.448515 18 C 6.293554 5.847177 5.306366 4.376055 2.812374 19 C 5.792032 4.945243 4.520712 3.905518 2.442020 20 C 4.865556 3.897013 3.187911 2.689655 1.467348 21 C 5.470440 4.785943 2.599132 1.467190 1.586449 22 C 6.606417 6.172036 3.887732 2.619482 2.679741 23 C 8.505371 8.404720 6.089229 4.792629 4.887779 24 C 8.791764 8.376040 6.050747 4.834722 4.713091 25 C 10.189208 9.647026 7.336386 6.189851 5.938089 26 C 11.279948 10.865285 8.500153 7.333225 7.179344 27 C 12.569601 12.058049 9.711133 8.584665 8.344897 28 C 12.872855 12.166364 9.906833 8.852485 8.463231 29 C 11.938305 11.099496 8.935600 7.939740 7.447979 30 C 10.575145 9.796217 7.606884 6.570271 6.118868 31 C 14.267927 13.502813 11.268889 10.247563 9.817242 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062010 4.425210 34 H 5.110780 5.455498 4.160090 2.758290 2.217646 35 H 7.345412 6.894327 6.352766 5.386157 3.812805 36 H 5.942353 4.881277 2.756782 2.175371 2.211875 37 H 9.280262 9.329198 7.031033 5.733476 5.866055 38 H 11.216791 10.978749 8.584374 7.387157 7.378717 39 H 13.423849 12.994149 10.615808 9.476100 9.294754 40 H 12.359437 11.379105 9.330643 8.420098 7.826725 41 H 9.896123 8.990429 6.912956 5.949652 5.389233 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904363 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644539 22 C 3.098166 4.146377 4.664842 4.599385 3.857610 23 C 4.748975 5.607808 6.339714 6.639386 6.124056 24 C 4.809506 5.543580 5.970549 6.148658 5.720026 25 C 6.041083 6.588722 6.823357 7.024957 6.759426 26 C 7.158761 7.707375 8.051298 8.348531 8.088248 27 C 8.344444 8.780565 8.989967 9.289351 9.132103 28 C 8.571634 8.888205 8.870602 9.091410 9.043270 29 C 7.673219 7.947935 7.781553 7.900382 7.884379 30 C 6.366698 6.747213 6.681340 6.777143 6.654811 31 C 9.926544 10.166094 10.062932 10.287614 10.314756 32 H 5.547844 6.175650 6.866471 6.523653 5.705738 33 H 5.512991 6.113590 6.001904 4.919447 3.920815 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715360 2.709101 37 H 5.579825 6.384014 7.202898 7.607926 7.135646 38 H 7.262734 7.902334 8.425718 8.775921 8.434519 39 H 9.230217 9.676649 9.956879 10.306520 10.140680 40 H 8.130333 8.300250 7.946916 7.990564 8.072237 41 H 5.773885 6.113799 5.893048 5.864555 5.763680 42 H 4.309113 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295533 7.319425 9.048563 9.453968 10.879271 33 H 5.003075 6.456264 8.792581 8.603285 9.779571 34 H 2.953567 3.063200 4.299894 4.663568 5.987683 35 H 4.923053 5.324883 6.754086 6.299628 6.963309 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758850 4.154232 6.485964 6.219217 7.372964 43 H 3.082865 4.119964 6.095541 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598484 12.713163 11.340807 33 H 11.050921 12.175537 12.169826 11.034555 9.786450 34 H 6.960851 8.219544 8.620946 7.867488 6.542281 35 H 8.144897 8.962751 8.750807 7.671069 6.703812 36 H 6.255097 7.325342 7.327823 6.258794 4.971126 37 H 2.922569 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783813 8.717424 7.449336 43 H 8.518316 9.747064 10.032120 9.150793 7.832876 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007368 5.504143 6.080840 0.000000 35 H 9.852702 7.880576 6.996251 4.191200 0.000000 36 H 8.645956 6.865243 4.864258 3.963095 5.178131 37 H 6.621981 9.745319 9.770926 5.004976 7.557732 38 H 4.582941 11.781757 11.257391 6.905428 8.589119 39 H 2.675684 14.045638 13.147813 9.024893 9.916989 40 H 2.676306 13.175013 11.220781 8.448614 7.758240 41 H 4.595894 10.705879 8.914672 6.105228 5.945792 42 H 11.092667 5.195692 2.573310 4.785259 6.272273 43 H 11.397083 4.810910 3.530613 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279730 0.000000 39 H 8.314088 4.705927 2.453800 0.000000 40 H 6.590622 6.321167 4.956566 4.303187 0.000000 41 H 4.194717 4.776289 4.296265 4.955353 2.475341 42 H 2.491785 7.491346 8.824385 10.690125 8.997660 43 H 3.227623 6.971421 8.518986 10.597350 9.609516 41 42 43 41 H 0.000000 42 H 6.657664 0.000000 43 H 7.235404 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715672486 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 = 2863.8374192942 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000011 -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 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2136 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2493 1735. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001341 -0.000000257 -0.000000106 2 9 -0.000000156 -0.000001641 0.000000070 3 9 -0.000001313 0.000001111 0.000000145 4 8 0.000001088 0.000000612 -0.000000106 5 1 0.000001207 0.000000785 -0.000000112 6 7 0.000000005 0.000001977 0.000000028 7 7 0.000000827 0.000001434 -0.000000095 8 7 0.000000258 0.000001755 0.000000032 9 7 0.000000015 -0.000000103 -0.000000008 10 7 -0.000001055 -0.000001896 0.000000207 11 6 0.000000714 0.000001703 -0.000000101 12 6 -0.000000189 0.000002078 -0.000000098 13 6 0.000000266 0.000001691 -0.000000024 14 6 0.000000347 0.000000830 -0.000000061 15 6 -0.000000133 0.000000426 -0.000000002 16 6 -0.000000033 -0.000000492 -0.000000014 17 6 -0.000000667 -0.000001010 0.000000006 18 6 -0.000001202 -0.000000863 0.000000136 19 6 -0.000001344 -0.000000284 0.000000183 20 6 -0.000001086 0.000000581 -0.000000032 21 6 0.000000041 0.000000562 0.000000049 22 6 0.000000420 0.000000026 -0.000000070 23 6 0.000001232 -0.000000685 -0.000000111 24 6 0.000000466 -0.000000640 -0.000000007 25 6 0.000000216 -0.000000854 -0.000000044 26 6 0.000000674 -0.000001231 -0.000000011 27 6 0.000000387 -0.000001321 0.000000052 28 6 -0.000000486 -0.000001402 0.000000182 29 6 -0.000001000 -0.000001172 0.000000183 30 6 -0.000000624 -0.000000791 0.000000074 31 6 -0.000000598 -0.000001900 -0.000000295 32 1 0.000001025 0.000001457 -0.000000093 33 1 -0.000000708 0.000002388 0.000000065 34 1 0.000000588 -0.000000686 -0.000000040 35 1 -0.000001679 -0.000001327 0.000000176 36 1 -0.000000399 0.000000912 0.000000039 37 1 0.000001639 -0.000001057 -0.000000140 38 1 0.000001297 -0.000001317 -0.000000098 39 1 0.000000760 -0.000001784 -0.000000070 40 1 -0.000001538 -0.000001032 0.000000103 41 1 -0.000000977 -0.000000523 0.000000063 42 1 -0.000000306 0.000001915 0.000000017 43 1 0.000000682 0.000002026 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000306 RMS 0.000000071 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 25 106 DE= 3.87D-11 DEPred=-1.80D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00168 0.00262 0.00296 0.00870 0.01109 Eigenvalues --- 0.01273 0.01460 0.01512 0.01597 0.01813 Eigenvalues --- 0.01880 0.01938 0.01981 0.02041 0.02101 Eigenvalues --- 0.02127 0.02153 0.02156 0.02167 0.02200 Eigenvalues --- 0.02211 0.02221 0.02254 0.02271 0.02427 Eigenvalues --- 0.02508 0.02539 0.02588 0.02642 0.02793 Eigenvalues --- 0.02995 0.03541 0.04972 0.05259 0.05624 Eigenvalues --- 0.05770 0.06041 0.06560 0.07038 0.07459 Eigenvalues --- 0.08009 0.08443 0.09371 0.10418 0.12396 Eigenvalues --- 0.13096 0.14930 0.15689 0.15884 0.15967 Eigenvalues --- 0.15999 0.16006 0.16015 0.16057 0.16213 Eigenvalues --- 0.16723 0.17685 0.18244 0.20408 0.21088 Eigenvalues --- 0.21988 0.22250 0.22900 0.22994 0.23910 Eigenvalues --- 0.24146 0.24368 0.24680 0.24886 0.24980 Eigenvalues --- 0.25019 0.25483 0.25989 0.26901 0.28404 Eigenvalues --- 0.28877 0.29853 0.30500 0.31476 0.32171 Eigenvalues --- 0.32329 0.33305 0.34408 0.34783 0.34985 Eigenvalues --- 0.35054 0.35205 0.35290 0.35380 0.35427 Eigenvalues --- 0.35453 0.35533 0.35596 0.35769 0.35845 Eigenvalues --- 0.35986 0.36276 0.36966 0.40483 0.40770 Eigenvalues --- 0.42263 0.42551 0.43869 0.45866 0.46542 Eigenvalues --- 0.46671 0.47818 0.48319 0.48762 0.49263 Eigenvalues --- 0.50477 0.51411 0.51721 0.53094 0.53704 Eigenvalues --- 0.54746 0.56722 0.57297 0.58536 0.60520 Eigenvalues --- 0.64925 0.68119 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.23136392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29871 0.70129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.848711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726936 5.241224 7.313458 2 9 0 -1.081507 8.017192 3.886910 3 9 0 3.942227 9.708329 4.065598 4 8 0 3.113872 5.632785 4.849593 5 1 0 3.282222 5.418406 3.910331 6 7 0 5.206601 7.486685 0.927442 7 7 0 4.349691 6.049026 2.434253 8 7 0 4.957410 7.084176 3.062050 9 7 0 2.067099 7.504718 8.473853 10 7 0 -0.540284 9.410985 15.373973 11 6 0 4.523235 6.339407 1.157378 12 6 0 5.457257 7.928539 2.149201 13 6 0 4.960819 7.154159 4.513300 14 6 0 3.562569 6.916584 5.053938 15 6 0 2.450204 8.030542 4.955525 16 6 0 1.092330 7.559632 4.617172 17 6 0 0.152965 8.435586 4.211309 18 6 0 0.395515 9.854175 4.353806 19 6 0 1.685218 10.264601 4.333242 20 6 0 2.693364 9.394642 4.472602 21 6 0 3.119379 7.537981 6.306972 22 6 0 2.338096 6.871791 7.369180 23 6 0 1.066701 5.465528 8.879427 24 6 0 1.345890 6.720251 9.346061 25 6 0 0.942436 7.281841 10.649986 26 6 0 0.409288 6.470504 11.659543 27 6 0 0.024204 7.012947 12.874882 28 6 0 0.174665 8.386437 13.099318 29 6 0 0.712829 9.206873 12.101850 30 6 0 1.092305 8.653143 10.889231 31 6 0 -0.220640 8.953028 14.357313 32 1 0 4.143900 5.700322 0.373416 33 1 0 5.982956 8.833401 2.414336 34 1 0 0.856070 6.508061 4.713157 35 1 0 -0.443273 10.491858 4.628116 36 1 0 3.765231 8.310260 6.711900 37 1 0 0.508591 4.673556 9.356819 38 1 0 0.301104 5.402510 11.506882 39 1 0 -0.386298 6.377529 13.651166 40 1 0 0.830015 10.270094 12.277872 41 1 0 1.509435 9.282303 10.112238 42 1 0 5.360588 8.120253 4.807242 43 1 0 5.603781 6.364134 4.909160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228248 0.000000 3 F 5.950726 5.303751 0.000000 4 O 2.854390 4.920707 4.232125 0.000000 5 H 3.745876 5.079012 4.343173 0.978015 0.000000 6 N 7.611266 6.969949 4.047513 4.816610 4.108362 7 N 5.598038 5.956660 4.027135 2.744882 1.927687 8 N 5.648620 6.165990 2.987287 2.949657 2.510105 9 N 2.566249 5.587163 5.273018 4.211309 5.162844 10 N 9.354095 11.583963 12.168018 11.763937 12.726639 11 C 6.850009 6.455884 4.488313 4.014732 3.157073 12 C 6.914225 6.766308 3.022506 4.249007 3.759405 13 C 4.685958 6.135706 2.785992 2.416379 2.488795 14 C 3.358841 4.913322 2.985766 1.375219 1.905510 15 C 3.723340 3.689864 2.415176 2.490164 2.933929 16 C 3.612159 2.338420 3.611516 2.802390 3.143263 17 C 4.722781 1.343208 3.999952 4.126751 4.357317 18 C 5.640171 2.402934 3.561391 5.045335 5.310913 19 C 5.841039 3.592329 2.339906 4.874566 5.120047 20 C 5.123995 4.060794 1.350449 3.804014 4.058738 21 C 2.868275 4.871733 3.226647 2.398699 3.203593 22 C 1.742231 5.013166 4.640349 2.912951 3.868765 23 C 1.714200 6.004249 7.031569 4.523101 5.440834 24 C 2.542478 6.113644 6.599460 4.952431 5.915349 25 C 3.988982 7.097625 7.631564 6.409297 7.373598 26 C 4.704868 8.064027 8.979598 7.375091 8.331323 27 C 6.080110 9.111243 10.010968 8.709544 9.670596 28 C 6.765950 9.304986 9.876742 9.180387 10.144142 29 C 6.299483 8.492363 8.675358 8.434118 9.383776 30 C 4.982981 7.359510 7.469769 7.048867 7.997769 31 C 8.196733 10.547333 11.127415 10.608474 11.571648 32 H 7.363197 6.709501 5.453164 4.593657 3.651264 33 H 7.417469 7.262321 2.767081 4.940249 4.603711 34 H 3.020737 2.591208 4.492818 2.425365 2.778146 35 H 6.284109 2.660959 4.490318 6.026021 6.335175 36 H 3.733029 5.617590 2.998139 3.325858 4.055232 37 H 2.445800 6.605166 8.070677 5.293647 6.157278 38 H 4.432134 8.173870 9.336518 7.230780 8.160570 39 H 6.776687 9.925346 11.032383 9.501237 10.452838 40 H 7.123160 8.895939 8.800165 9.049860 9.978374 41 H 4.920447 6.860627 6.531603 6.602169 7.519052 42 H 5.270043 6.508319 2.254722 3.352167 3.524774 43 H 4.698032 6.962088 3.828316 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149664 0.000000 10 N 15.666265 14.235554 13.682914 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188464 14.596669 13 C 3.609621 2.432537 1.452941 4.917569 12.381826 14 C 4.478373 2.869664 2.437476 3.778644 11.382379 15 C 4.911105 3.727099 3.281301 3.577973 10.926697 16 C 5.526903 4.202079 4.193246 3.978338 11.036381 17 C 6.101101 5.144522 5.121503 4.764421 11.226624 18 C 6.363295 5.813721 5.491121 5.028809 11.068705 19 C 5.631734 5.336352 4.736906 4.990735 11.295099 20 C 4.746032 4.253403 3.528997 4.469231 11.370868 21 C 5.770483 4.327657 3.756836 2.409102 9.955490 22 C 7.078305 5.392306 5.045521 1.301668 8.877460 23 C 9.190099 7.256636 7.183280 2.307289 7.767120 24 C 9.293313 7.566139 7.257018 1.377054 6.865378 25 C 10.618519 8.979282 8.586959 2.459695 5.389598 26 C 11.799357 10.040438 9.745712 3.737186 4.831677 27 C 13.031615 11.342210 10.983318 4.876917 3.509229 28 C 13.201686 11.689224 11.194521 5.074807 2.595170 29 C 12.166365 10.800982 10.209814 4.230100 3.509806 30 C 10.840908 9.427547 8.869355 2.846604 4.832451 31 C 14.559071 13.095057 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147053 33 H 2.151098 3.228110 2.128630 7.336013 14.520277 34 H 5.849484 4.196369 4.458594 4.074647 11.136865 35 H 7.392370 6.893787 6.575123 5.478563 10.800516 36 H 6.017954 4.873709 4.030630 2.576243 9.735531 37 H 10.051836 8.035415 8.076336 3.350232 7.729781 38 H 11.846191 9.955985 9.788992 4.091122 5.632956 39 H 13.942880 12.180174 11.882085 5.839031 3.491938 40 H 12.479348 11.273969 10.588524 4.862946 3.493083 41 H 10.062493 8.801852 8.150181 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171363 43 H 4.155954 2.792347 2.085203 5.149378 12.511800 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645785 4.114392 2.695700 1.577322 0.000000 16 C 5.022971 5.027878 3.891068 2.589664 1.476503 17 C 5.728850 5.713571 4.984849 3.826590 2.448515 18 C 6.293554 5.847186 5.306367 4.376055 2.812374 19 C 5.792030 4.945250 4.520711 3.905518 2.442019 20 C 4.865553 3.897019 3.187911 2.689655 1.467348 21 C 5.470440 4.785945 2.599131 1.467190 1.586449 22 C 6.606418 6.172039 3.887732 2.619482 2.679740 23 C 8.505371 8.404722 6.089228 4.792628 4.887779 24 C 8.791764 8.376043 6.050749 4.834722 4.713086 25 C 10.189206 9.647030 7.336390 6.189852 5.938082 26 C 11.279948 10.865287 8.500153 7.333225 7.179340 27 C 12.569600 12.058052 9.711136 8.584665 8.344891 28 C 12.872853 12.166368 9.906840 8.852486 8.463221 29 C 11.938302 11.099503 8.935611 7.939742 7.447966 30 C 10.575142 9.796223 7.606895 6.570273 6.118855 31 C 14.267924 13.502818 11.268897 10.247564 9.817231 32 H 1.080241 3.137399 4.463143 4.870783 5.412416 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110784 5.455506 4.160091 2.758290 2.217646 35 H 7.345412 6.894337 6.352766 5.386157 3.812805 36 H 5.942352 4.881279 2.756781 2.175372 2.211875 37 H 9.280263 9.329200 7.031032 5.733476 5.866056 38 H 11.216791 10.978749 8.584370 7.387155 7.378717 39 H 13.423848 12.994151 10.615809 9.476099 9.294749 40 H 12.359433 11.379114 9.330658 8.420101 7.826709 41 H 9.896119 8.990436 6.912970 5.949655 5.389216 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074192 3.658808 2.644540 22 C 3.098162 4.146373 4.664838 4.599383 3.857610 23 C 4.748973 5.607806 6.339713 6.639387 6.124057 24 C 4.809496 5.543567 5.970537 6.148651 5.720023 25 C 6.041067 6.588700 6.823336 7.024944 6.759420 26 C 7.158752 7.707363 8.051286 8.348524 8.088245 27 C 8.344431 8.780546 8.989949 9.289340 9.132097 28 C 8.571611 8.888172 8.870570 9.091389 9.043260 29 C 7.673189 7.947892 7.781509 7.900354 7.884365 30 C 6.366670 6.747172 6.681300 6.777118 6.654798 31 C 9.926520 10.166058 10.062896 10.287590 10.314745 32 H 5.547844 6.175650 6.866468 6.523648 5.705732 33 H 5.513003 6.113605 6.001918 4.919460 3.920825 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393093 3.715361 2.709103 37 H 5.579824 6.384013 7.202898 7.607928 7.135647 38 H 7.262734 7.902334 8.425718 8.775922 8.434519 39 H 9.230208 9.676637 9.956867 10.306512 10.140676 40 H 8.130298 8.300197 7.946861 7.990528 8.072219 41 H 5.773849 6.113748 5.892996 5.864521 5.763663 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295532 7.319425 9.048564 9.453966 10.879268 33 H 5.003080 6.456268 8.792584 8.603290 9.779577 34 H 2.953565 3.063195 4.299889 4.663556 5.987665 35 H 4.923051 5.324879 6.754085 6.299614 6.963284 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744545 4.035295 2.679157 2.147676 42 H 2.758850 4.154232 6.485963 6.219219 7.372968 43 H 3.082864 4.119965 6.095540 6.159752 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598479 12.713156 11.340800 33 H 11.050923 12.175541 12.169834 11.034566 9.786460 34 H 6.960841 8.219530 8.620922 7.867458 6.542253 35 H 8.144882 8.962728 8.750766 7.671014 6.703762 36 H 6.255096 7.325344 7.327829 6.258805 4.971136 37 H 2.922571 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144488 1.083308 42 H 8.613424 9.736012 9.783822 8.717437 7.449349 43 H 8.518318 9.747070 10.032134 9.150813 7.832894 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458589 4.166973 0.000000 34 H 10.007343 5.504146 6.080851 0.000000 35 H 9.852656 7.880574 6.996265 4.191200 0.000000 36 H 8.645963 6.865242 4.864261 3.963094 5.178130 37 H 6.621978 9.745320 9.770929 5.004973 7.557732 38 H 4.582941 11.781758 11.257390 6.905427 8.589120 39 H 2.675683 14.045638 13.147815 9.024883 9.916974 40 H 2.676306 13.175004 11.220795 8.448579 7.758170 41 H 4.595894 10.705870 8.914685 6.105193 5.945728 42 H 11.092677 5.195692 2.573310 4.785259 6.272273 43 H 11.397099 4.810912 3.530609 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279735 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590637 6.321163 4.956566 4.303187 0.000000 41 H 4.194733 4.776285 4.296264 4.955353 2.475341 42 H 2.491784 7.491345 8.824379 10.690125 8.997679 43 H 3.227622 6.971419 8.518981 10.597353 9.609542 41 42 43 41 H 0.000000 42 H 6.657682 0.000000 43 H 7.235427 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8719925490 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 = 2863.8378445834 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 2854. 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 3.11D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2355 1510. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000000261 -0.000000134 2 9 -0.000000323 -0.000001688 0.000000001 3 9 -0.000001096 0.000001162 0.000000069 4 8 0.000001088 0.000000633 -0.000000102 5 1 0.000001204 0.000000787 -0.000000112 6 7 0.000000025 0.000002014 0.000000002 7 7 0.000000856 0.000001429 -0.000000095 8 7 0.000000322 0.000001800 -0.000000011 9 7 0.000000078 -0.000000159 -0.000000039 10 7 -0.000000981 -0.000001959 0.000000103 11 6 0.000000668 0.000001608 -0.000000121 12 6 -0.000000226 0.000002118 0.000000003 13 6 0.000000211 0.000001682 -0.000000025 14 6 0.000000409 0.000000982 -0.000000015 15 6 -0.000000365 0.000000115 -0.000000044 16 6 0.000000042 -0.000000470 0.000000023 17 6 -0.000000352 -0.000000943 0.000000105 18 6 -0.000001338 -0.000000909 0.000000108 19 6 -0.000001611 0.000000007 0.000000104 20 6 -0.000001020 0.000000295 0.000000232 21 6 0.000000013 0.000000545 -0.000000005 22 6 0.000000391 0.000000112 -0.000000011 23 6 0.000001161 -0.000000760 -0.000000120 24 6 0.000000543 -0.000000528 -0.000000072 25 6 0.000000162 -0.000000896 0.000000005 26 6 0.000000595 -0.000001249 -0.000000032 27 6 0.000000330 -0.000001518 -0.000000045 28 6 -0.000000419 -0.000001412 0.000000060 29 6 -0.000000875 -0.000001090 0.000000108 30 6 -0.000000548 -0.000000761 0.000000074 31 6 -0.000000747 -0.000001724 0.000000068 32 1 0.000001049 0.000001445 -0.000000100 33 1 -0.000000717 0.000002365 0.000000050 34 1 0.000000610 -0.000000565 -0.000000059 35 1 -0.000001607 -0.000001360 0.000000147 36 1 -0.000000416 0.000000908 0.000000014 37 1 0.000001650 -0.000001064 -0.000000140 38 1 0.000001228 -0.000001272 -0.000000111 39 1 0.000000689 -0.000001784 -0.000000061 40 1 -0.000001460 -0.000001033 0.000000143 41 1 -0.000000922 -0.000000539 0.000000094 42 1 -0.000000297 0.000001901 0.000000016 43 1 0.000000677 0.000002035 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 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 0.000000164 RMS 0.000000036 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 25 107 DE= -4.41D-11 DEPred=-2.85D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00082 0.00172 0.00320 0.00946 0.01109 Eigenvalues --- 0.01247 0.01509 0.01531 0.01636 0.01812 Eigenvalues --- 0.01877 0.01942 0.01989 0.02046 0.02101 Eigenvalues --- 0.02124 0.02152 0.02166 0.02198 0.02201 Eigenvalues --- 0.02211 0.02219 0.02255 0.02270 0.02425 Eigenvalues --- 0.02508 0.02527 0.02589 0.02625 0.02857 Eigenvalues --- 0.02996 0.03561 0.04972 0.05397 0.05641 Eigenvalues --- 0.05832 0.06117 0.06684 0.07222 0.07532 Eigenvalues --- 0.07991 0.08386 0.09392 0.10391 0.12439 Eigenvalues --- 0.13113 0.14933 0.15738 0.15887 0.15966 Eigenvalues --- 0.15999 0.16007 0.16016 0.16068 0.16222 Eigenvalues --- 0.16733 0.17724 0.18259 0.20556 0.21107 Eigenvalues --- 0.21989 0.22279 0.22889 0.22992 0.23926 Eigenvalues --- 0.24151 0.24394 0.24678 0.24880 0.24979 Eigenvalues --- 0.25022 0.25646 0.26008 0.26887 0.28561 Eigenvalues --- 0.28923 0.29794 0.30663 0.31596 0.32297 Eigenvalues --- 0.32341 0.33324 0.34409 0.34833 0.34981 Eigenvalues --- 0.35068 0.35204 0.35292 0.35376 0.35427 Eigenvalues --- 0.35444 0.35540 0.35597 0.35760 0.35865 Eigenvalues --- 0.35986 0.36256 0.36994 0.40638 0.41205 Eigenvalues --- 0.42284 0.42553 0.44189 0.45870 0.46435 Eigenvalues --- 0.46649 0.47812 0.48171 0.48840 0.49271 Eigenvalues --- 0.50580 0.51344 0.51790 0.53145 0.53798 Eigenvalues --- 0.54723 0.56740 0.57507 0.58358 0.60509 Eigenvalues --- 0.65032 0.68344 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.01376941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68527 0.31473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.575163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726929 5.241227 7.313456 2 9 0 -1.081505 8.017185 3.886896 3 9 0 3.942226 9.708331 4.065603 4 8 0 3.113874 5.632785 4.849595 5 1 0 3.282227 5.418405 3.910333 6 7 0 5.206599 7.486687 0.927445 7 7 0 4.349698 6.049023 2.434256 8 7 0 4.957412 7.084177 3.062053 9 7 0 2.067096 7.504719 8.473853 10 7 0 -0.540272 9.410983 15.373979 11 6 0 4.523240 6.339405 1.157381 12 6 0 5.457252 7.928543 2.149203 13 6 0 4.960819 7.154162 4.513303 14 6 0 3.562569 6.916585 5.053940 15 6 0 2.450202 8.030542 4.955523 16 6 0 1.092330 7.559629 4.617167 17 6 0 0.152965 8.435581 4.211299 18 6 0 0.395512 9.854171 4.353795 19 6 0 1.685215 10.264600 4.333236 20 6 0 2.693361 9.394642 4.472601 21 6 0 3.119375 7.537983 6.306972 22 6 0 2.338092 6.871792 7.369179 23 6 0 1.066695 5.465530 8.879426 24 6 0 1.345887 6.720252 9.346061 25 6 0 0.942435 7.281841 10.649987 26 6 0 0.409282 6.470505 11.659542 27 6 0 0.024200 7.012948 12.874882 28 6 0 0.174670 8.386436 13.099322 29 6 0 0.712841 9.206871 12.101857 30 6 0 1.092313 8.653142 10.889236 31 6 0 -0.220631 8.953026 14.357318 32 1 0 4.143909 5.700317 0.373420 33 1 0 5.982946 8.833408 2.414338 34 1 0 0.856070 6.508059 4.713152 35 1 0 -0.443278 10.491853 4.628100 36 1 0 3.765225 8.310263 6.711900 37 1 0 0.508584 4.673559 9.356817 38 1 0 0.301091 5.402513 11.506878 39 1 0 -0.386306 6.377530 13.651164 40 1 0 0.830033 10.270091 12.277881 41 1 0 1.509448 9.282302 10.112245 42 1 0 5.360587 8.120256 4.807245 43 1 0 5.603781 6.364137 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079012 4.343175 0.978015 0.000000 6 N 7.611264 6.969938 4.047515 4.816608 4.108360 7 N 5.598039 5.956660 4.027140 2.744882 1.927687 8 N 5.648621 6.165986 2.987289 2.949657 2.510104 9 N 2.566249 5.587171 5.273015 4.211309 5.162844 10 N 9.354095 11.583983 12.168015 11.763937 12.726639 11 C 6.850008 6.455879 4.488318 4.014731 3.157072 12 C 6.914224 6.766297 3.022505 4.249005 3.759403 13 C 4.685960 6.135705 2.785992 2.416379 2.488794 14 C 3.358841 4.913322 2.985765 1.375219 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933930 16 C 3.612157 2.338420 3.611517 2.802390 3.143263 17 C 4.722779 1.343208 3.999952 4.126750 4.357317 18 C 5.640170 2.402933 3.561391 5.045334 5.310913 19 C 5.841038 3.592330 2.339906 4.874566 5.120048 20 C 5.123993 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871734 3.226644 2.398699 3.203593 22 C 1.742231 5.013169 4.640347 2.912951 3.868765 23 C 1.714200 6.004253 7.031566 4.523102 5.440834 24 C 2.542478 6.113653 6.599457 4.952431 5.915349 25 C 3.988982 7.097638 7.631561 6.409297 7.373599 26 C 4.704868 8.064036 8.979595 7.375091 8.331324 27 C 6.080110 9.111255 10.010965 8.709544 9.670596 28 C 6.765951 9.305004 9.876738 9.180387 10.144142 29 C 6.299483 8.492385 8.675354 8.434118 9.383777 30 C 4.982981 7.359530 7.469765 7.048867 7.997770 31 C 8.196734 10.547352 11.127411 10.608474 11.571649 32 H 7.363196 6.709496 5.453170 4.593656 3.651264 33 H 7.417467 7.262308 2.767075 4.940247 4.603709 34 H 3.020734 2.591208 4.492819 2.425365 2.778146 35 H 6.284108 2.660958 4.490318 6.026021 6.335176 36 H 3.733029 5.617591 2.998134 3.325857 4.055232 37 H 2.445800 6.605169 8.070674 5.293648 6.157279 38 H 4.432134 8.173873 9.336515 7.230781 8.160571 39 H 6.776687 9.925355 11.032380 9.501237 10.452838 40 H 7.123160 8.895964 8.800161 9.049860 9.978375 41 H 4.920448 6.860650 6.531600 6.602169 7.519053 42 H 5.270045 6.508319 2.254720 3.352167 3.524774 43 H 4.698035 6.962087 3.828315 2.595778 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618614 6.149663 0.000000 10 N 15.666263 14.235554 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188462 14.596665 13 C 3.609621 2.432537 1.452941 4.917568 12.381823 14 C 4.478372 2.869665 2.437475 3.778644 11.382378 15 C 4.911101 3.727102 3.281301 3.577975 10.926701 16 C 5.526896 4.202080 4.193244 3.978343 11.036390 17 C 6.101091 5.144523 5.121501 4.764428 11.226639 18 C 6.363286 5.813722 5.491119 5.028816 11.068720 19 C 5.631728 5.336355 4.736905 4.990739 11.295108 20 C 4.746029 4.253407 3.528997 4.469232 11.370871 21 C 5.770481 4.327658 3.756836 2.409101 9.955489 22 C 7.078303 5.392307 5.045521 1.301668 8.877459 23 C 9.190097 7.256637 7.183280 2.307289 7.767121 24 C 9.293311 7.566140 7.257018 1.377054 6.865378 25 C 10.618516 8.979283 8.586959 2.459695 5.389598 26 C 11.799355 10.040439 9.745711 3.737186 4.831677 27 C 13.031613 11.342211 10.983317 4.876917 3.509229 28 C 13.201683 11.689225 11.194519 5.074807 2.595170 29 C 12.166363 10.800983 10.209812 4.230099 3.509806 30 C 10.840906 9.427548 8.869353 2.846603 4.832451 31 C 14.559069 13.095058 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147054 33 H 2.151098 3.228110 2.128630 7.336009 14.520271 34 H 5.849478 4.196369 4.458592 4.074651 11.136874 35 H 7.392360 6.893788 6.575121 5.478573 10.800537 36 H 6.017953 4.873710 4.030630 2.576242 9.735528 37 H 10.051834 8.035416 8.076336 3.350232 7.729781 38 H 11.846189 9.955986 9.788993 4.091123 5.632956 39 H 13.942878 12.180175 11.882084 5.839031 3.491938 40 H 12.479346 11.273970 10.588521 4.862945 3.493083 41 H 10.062490 8.801853 8.150179 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171359 43 H 4.155955 2.792345 2.085203 5.149376 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645784 4.114388 2.695701 1.577322 0.000000 16 C 5.022968 5.027872 3.891067 2.589664 1.476502 17 C 5.728846 5.713562 4.984848 3.826590 2.448514 18 C 6.293551 5.847177 5.306366 4.376055 2.812374 19 C 5.792029 4.945243 4.520712 3.905518 2.442020 20 C 4.865554 3.897014 3.187911 2.689655 1.467348 21 C 5.470440 4.785943 2.599131 1.467190 1.586449 22 C 6.606417 6.172037 3.887732 2.619482 2.679740 23 C 8.505371 8.404720 6.089228 4.792628 4.887779 24 C 8.791763 8.376041 6.050749 4.834722 4.713088 25 C 10.189206 9.647027 7.336389 6.189852 5.938084 26 C 11.279948 10.865285 8.500153 7.333225 7.179341 27 C 12.569600 12.058050 9.711135 8.584665 8.344893 28 C 12.872853 12.166365 9.906838 8.852485 8.463224 29 C 11.938302 11.099499 8.935608 7.939742 7.447970 30 C 10.575142 9.796219 7.606891 6.570272 6.118859 31 C 14.267925 13.502815 11.268894 10.247563 9.817234 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110781 5.455501 4.160090 2.758290 2.217646 35 H 7.345408 6.894327 6.352766 5.386157 3.812805 36 H 5.942352 4.881277 2.756781 2.175371 2.211875 37 H 9.280262 9.329199 7.031032 5.733476 5.866056 38 H 11.216791 10.978748 8.584371 7.387155 7.378717 39 H 13.423848 12.994149 10.615809 9.476099 9.294751 40 H 12.359433 11.379109 9.330653 8.420100 7.826714 41 H 9.896119 8.990432 6.912966 5.949653 5.389221 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658809 2.644539 22 C 3.098163 4.146375 4.664841 4.599385 3.857610 23 C 4.748974 5.607808 6.339715 6.639388 6.124056 24 C 4.809500 5.543573 5.970543 6.148655 5.720023 25 C 6.041073 6.588709 6.823346 7.024950 6.759421 26 C 7.158756 7.707369 8.051293 8.348527 8.088245 27 C 8.344436 8.780555 8.989958 9.289345 9.132098 28 C 8.571619 8.888185 8.870584 9.091397 9.043262 29 C 7.673200 7.947908 7.781526 7.900365 7.884368 30 C 6.366680 6.747188 6.681316 6.777127 6.654801 31 C 9.926529 10.166073 10.062911 10.287599 10.314747 32 H 5.547843 6.175647 6.866466 6.523649 5.705735 33 H 5.512994 6.113593 6.001906 4.919449 3.920817 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715362 2.709101 37 H 5.579825 6.384015 7.202900 7.607928 7.135646 38 H 7.262735 7.902336 8.425721 8.775923 8.434519 39 H 9.230212 9.676644 9.956874 10.306516 10.140677 40 H 8.130310 8.300216 7.946882 7.990541 8.072224 41 H 5.773861 6.113767 5.893016 5.864533 5.763667 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229643 32 H 6.295532 7.319425 9.048563 9.453967 10.879269 33 H 5.003076 6.456265 8.792581 8.603286 9.779573 34 H 2.953566 3.063196 4.299891 4.663560 5.987672 35 H 4.923054 5.324883 6.754088 6.299622 6.963297 36 H 1.085130 2.130241 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288241 4.840321 2.737449 2.738095 2.162743 39 H 8.220316 6.865127 5.070743 4.653156 3.404466 40 H 6.953938 6.157761 5.889763 4.632821 3.404748 41 H 4.484932 3.744545 4.035296 2.679158 2.147676 42 H 2.758850 4.154232 6.485964 6.219218 7.372967 43 H 3.082865 4.119965 6.095541 6.159751 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713158 11.340802 33 H 11.050921 12.175538 12.169829 11.034560 9.786454 34 H 6.960845 8.219535 8.620931 7.867468 6.542263 35 H 8.144892 8.962741 8.750785 7.671038 6.703784 36 H 6.255096 7.325343 7.327827 6.258801 4.971133 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736011 9.783819 8.717433 7.449345 43 H 8.518318 9.747068 10.032129 9.150807 7.832889 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007352 5.504144 6.080843 0.000000 35 H 9.852677 7.880571 6.996253 4.191200 0.000000 36 H 8.645960 6.865242 4.864258 3.963094 5.178132 37 H 6.621979 9.745319 9.770927 5.004974 7.557735 38 H 4.582941 11.781758 11.257389 6.905428 8.589124 39 H 2.675683 14.045638 13.147812 9.024887 9.916984 40 H 2.676306 13.175007 11.220787 8.448591 7.758199 41 H 4.595894 10.705873 8.914677 6.105205 5.945755 42 H 11.092673 5.195692 2.573310 4.785259 6.272274 43 H 11.397094 4.810910 3.530612 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591438 2.279734 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590632 6.321164 4.956566 4.303187 0.000000 41 H 4.194728 4.776286 4.296264 4.955353 2.475341 42 H 2.491785 7.491346 8.824381 10.690125 8.997672 43 H 3.227623 6.971421 8.518983 10.597352 9.609534 41 42 43 41 H 0.000000 42 H 6.657676 0.000000 43 H 7.235420 1.775805 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): 0.3258602 0.0643690 0.0619615 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 2863.8718941959 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 = 2863.8377462325 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 4.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1947 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2251 2160. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001330 -0.000000290 -0.000000113 2 9 -0.000000226 -0.000001653 0.000000056 3 9 -0.000001198 0.000001145 0.000000074 4 8 0.000001091 0.000000619 -0.000000114 5 1 0.000001197 0.000000795 -0.000000104 6 7 0.000000076 0.000002005 -0.000000013 7 7 0.000000770 0.000001498 -0.000000089 8 7 0.000000295 0.000001761 -0.000000041 9 7 0.000000028 -0.000000124 0.000000024 10 7 -0.000000992 -0.000001975 0.000000051 11 6 0.000000679 0.000001634 -0.000000062 12 6 -0.000000188 0.000002070 -0.000000013 13 6 0.000000236 0.000001697 -0.000000035 14 6 0.000000358 0.000000891 -0.000000047 15 6 -0.000000205 0.000000232 0.000000042 16 6 -0.000000017 -0.000000467 -0.000000022 17 6 -0.000000529 -0.000001046 0.000000028 18 6 -0.000001243 -0.000000783 0.000000138 19 6 -0.000001507 -0.000000207 0.000000148 20 6 -0.000001051 0.000000486 0.000000069 21 6 0.000000018 0.000000593 -0.000000010 22 6 0.000000407 0.000000059 -0.000000038 23 6 0.000001216 -0.000000693 -0.000000101 24 6 0.000000486 -0.000000592 -0.000000031 25 6 0.000000193 -0.000000876 -0.000000013 26 6 0.000000679 -0.000001224 -0.000000088 27 6 0.000000344 -0.000001598 -0.000000036 28 6 -0.000000414 -0.000001471 -0.000000014 29 6 -0.000000867 -0.000001026 0.000000008 30 6 -0.000000591 -0.000000848 0.000000034 31 6 -0.000000795 -0.000001632 0.000000282 32 1 0.000001023 0.000001453 -0.000000104 33 1 -0.000000691 0.000002360 0.000000057 34 1 0.000000598 -0.000000641 -0.000000054 35 1 -0.000001642 -0.000001351 0.000000182 36 1 -0.000000402 0.000000912 0.000000043 37 1 0.000001652 -0.000001049 -0.000000150 38 1 0.000001256 -0.000001276 -0.000000096 39 1 0.000000706 -0.000001780 -0.000000034 40 1 -0.000001506 -0.000001010 0.000000149 41 1 -0.000000952 -0.000000533 0.000000093 42 1 -0.000000304 0.000001903 0.000000019 43 1 0.000000681 0.000002033 -0.000000077 ------------------------------------------------------------------- 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 0.000000174 RMS 0.000000038 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 25 108 DE= 1.27D-11 DEPred=-5.58D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00153 0.00211 0.00268 0.00879 0.01109 Eigenvalues --- 0.01264 0.01478 0.01515 0.01607 0.01813 Eigenvalues --- 0.01879 0.01941 0.01984 0.02043 0.02101 Eigenvalues --- 0.02127 0.02153 0.02161 0.02168 0.02200 Eigenvalues --- 0.02211 0.02221 0.02255 0.02268 0.02427 Eigenvalues --- 0.02509 0.02540 0.02589 0.02651 0.02823 Eigenvalues --- 0.02984 0.03554 0.05002 0.05340 0.05622 Eigenvalues --- 0.05790 0.06059 0.06579 0.07086 0.07478 Eigenvalues --- 0.08020 0.08410 0.09375 0.10421 0.12440 Eigenvalues --- 0.13086 0.15007 0.15700 0.15891 0.15966 Eigenvalues --- 0.16000 0.16007 0.16016 0.16065 0.16217 Eigenvalues --- 0.16736 0.17709 0.18262 0.20530 0.21086 Eigenvalues --- 0.21983 0.22240 0.22931 0.22996 0.23917 Eigenvalues --- 0.24158 0.24373 0.24682 0.24874 0.24984 Eigenvalues --- 0.25022 0.25524 0.25990 0.26926 0.28400 Eigenvalues --- 0.28921 0.29827 0.30594 0.31550 0.32209 Eigenvalues --- 0.32339 0.33312 0.34408 0.34823 0.34981 Eigenvalues --- 0.35056 0.35204 0.35292 0.35389 0.35426 Eigenvalues --- 0.35454 0.35535 0.35597 0.35765 0.35856 Eigenvalues --- 0.35986 0.36258 0.36999 0.40622 0.41110 Eigenvalues --- 0.42302 0.42558 0.44157 0.45868 0.46471 Eigenvalues --- 0.46662 0.47815 0.48333 0.48839 0.49339 Eigenvalues --- 0.50555 0.51326 0.51734 0.53168 0.53729 Eigenvalues --- 0.54701 0.56723 0.57423 0.58442 0.60555 Eigenvalues --- 0.65020 0.68223 1.28637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.23198840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53236434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98070 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 0.00000 0.00000 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0.00000 0.00000 -0.23611 D60 -2.57334 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12893 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46075 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25014 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71189 D73 2.79403 0.00000 0.00000 -0.00001 -0.00001 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05160 0.00000 0.00000 0.00003 0.00003 -0.05157 D76 3.07314 0.00000 0.00000 0.00003 0.00003 3.07317 D77 1.28489 0.00000 0.00000 0.00003 0.00003 1.28492 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000239 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.086521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726970 5.241208 7.313469 2 9 0 -1.081510 8.017232 3.886973 3 9 0 3.942242 9.708318 4.065588 4 8 0 3.113865 5.632781 4.849584 5 1 0 3.282201 5.418409 3.910318 6 7 0 5.206600 7.486677 0.927428 7 7 0 4.349658 6.049033 2.434235 8 7 0 4.957402 7.084167 3.062035 9 7 0 2.067109 7.504713 8.473850 10 7 0 -0.540342 9.411000 15.373940 11 6 0 4.523207 6.339414 1.157361 12 6 0 5.457267 7.928521 2.149188 13 6 0 4.960821 7.154143 4.513286 14 6 0 3.562573 6.916575 5.053933 15 6 0 2.450217 8.030543 4.955535 16 6 0 1.092334 7.559647 4.617198 17 6 0 0.152971 8.435612 4.211356 18 6 0 0.395536 9.854198 4.353859 19 6 0 1.685243 10.264611 4.333277 20 6 0 2.693383 9.394643 4.472615 21 6 0 3.119399 7.537969 6.306974 22 6 0 2.338116 6.871781 7.369183 23 6 0 1.066730 5.465515 8.879435 24 6 0 1.345905 6.720244 9.346062 25 6 0 0.942438 7.281838 10.649980 26 6 0 0.409329 6.470496 11.659553 27 6 0 0.024229 7.012943 12.874886 28 6 0 0.174636 8.386443 13.099298 29 6 0 0.712763 9.206885 12.101815 30 6 0 1.092254 8.653151 10.889202 31 6 0 -0.220685 8.953038 14.357287 32 1 0 4.143855 5.700340 0.373398 33 1 0 5.982989 8.833369 2.414325 34 1 0 0.856066 6.508078 4.713180 35 1 0 -0.443241 10.491887 4.628189 36 1 0 3.765262 8.310240 6.711901 37 1 0 0.508624 4.673542 9.356830 38 1 0 0.301189 5.402495 11.506910 39 1 0 -0.386242 6.377521 13.651182 40 1 0 0.829907 10.270113 12.277819 41 1 0 1.509355 9.282315 10.112197 42 1 0 5.360598 8.120234 4.807229 43 1 0 5.603780 6.364112 4.909138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228264 0.000000 3 F 5.950734 5.303749 0.000000 4 O 2.854388 4.920711 4.232123 0.000000 5 H 3.745875 5.079015 4.343165 0.978015 0.000000 6 N 7.611272 6.969987 4.047510 4.816615 4.108366 7 N 5.598034 5.956663 4.027117 2.744879 1.927685 8 N 5.648617 6.166002 2.987279 2.949658 2.510105 9 N 2.566249 5.587121 5.273024 4.211311 5.162843 10 N 9.354094 11.583862 12.168023 11.763938 12.726636 11 C 6.850011 6.455904 4.488298 4.014734 3.157074 12 C 6.914229 6.766341 3.022510 4.249011 3.759409 13 C 4.685951 6.135711 2.785991 2.416379 2.488797 14 C 3.358839 4.913323 2.985767 1.375219 1.905509 15 C 3.723348 3.689864 2.415176 2.490164 2.933925 16 C 3.612173 2.338420 3.611515 2.802392 3.143262 17 C 4.722795 1.343208 3.999950 4.126754 4.357318 18 C 5.640184 2.402934 3.561390 5.045336 5.310912 19 C 5.841050 3.592329 2.339906 4.874565 5.120044 20 C 5.124004 4.060795 1.350449 3.804013 4.058734 21 C 2.868275 4.871728 3.226654 2.398700 3.203592 22 C 1.742231 5.013152 4.640356 2.912951 3.868764 23 C 1.714200 6.004238 7.031576 4.523100 5.440833 24 C 2.542478 6.113605 6.599466 4.952431 5.915347 25 C 3.988982 7.097566 7.631570 6.409297 7.373596 26 C 4.704868 8.063994 8.979603 7.375091 8.331322 27 C 6.080110 9.111192 10.010974 8.709544 9.670595 28 C 6.765949 9.304900 9.876747 9.180387 10.144139 29 C 6.299482 8.492251 8.675363 8.434119 9.383773 30 C 4.982980 7.359406 7.469774 7.048868 7.997765 31 C 8.196732 10.547238 11.127420 10.608475 11.571646 32 H 7.363200 6.709518 5.453146 4.593657 3.651264 33 H 7.417474 7.262362 2.767101 4.940255 4.603716 34 H 3.020751 2.591209 4.492816 2.425368 2.778147 35 H 6.284121 2.660960 4.490318 6.026022 6.335175 36 H 3.733025 5.617586 2.998152 3.325858 4.055232 37 H 2.445800 6.605159 8.070684 5.293646 6.157277 38 H 4.432134 8.173869 9.336522 7.230779 8.160570 39 H 6.776687 9.925312 11.032388 9.501237 10.452837 40 H 7.123158 8.895802 8.800170 9.049862 9.978370 41 H 4.920445 6.860498 6.531608 6.602170 7.519047 42 H 5.270036 6.508321 2.254724 3.352167 3.524775 43 H 4.698018 6.962092 3.828316 2.595779 2.698467 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173446 6.618609 6.149667 0.000000 10 N 15.666272 14.235550 13.682922 7.618659 0.000000 11 C 1.355031 1.320927 2.090685 7.805213 15.400821 12 C 1.323162 2.200120 1.340183 7.188473 14.596682 13 C 3.609621 2.432538 1.452941 4.917575 12.381842 14 C 4.478379 2.869659 2.437476 3.778645 11.382382 15 C 4.911118 3.727091 3.281302 3.577962 10.926677 16 C 5.526926 4.202075 4.193252 3.978312 11.036333 17 C 6.101133 5.144521 5.121513 4.764385 11.226547 18 C 6.363326 5.813718 5.491129 5.028773 11.068626 19 C 5.631756 5.336344 4.736909 4.990712 11.295048 20 C 4.746045 4.253392 3.528996 4.469221 11.370846 21 C 5.770490 4.327652 3.756837 2.409102 9.955492 22 C 7.078312 5.392302 5.045522 1.301668 8.877460 23 C 9.190105 7.256632 7.183279 2.307289 7.767118 24 C 9.293319 7.566135 7.257020 1.377054 6.865378 25 C 10.618525 8.979278 8.586963 2.459695 5.389597 26 C 11.799362 10.040434 9.745711 3.737183 4.831678 27 C 13.031620 11.342206 10.983319 4.876915 3.509229 28 C 13.201692 11.689220 11.194527 5.074807 2.595170 29 C 12.166372 10.800978 10.209824 4.230103 3.509806 30 C 10.840915 9.427543 8.869364 2.846608 4.832451 31 C 14.559077 13.095054 12.565348 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147042 33 H 2.151098 3.228110 2.128630 7.336027 14.520300 34 H 5.849506 4.196367 4.458600 4.074623 11.136818 35 H 7.392403 6.893785 6.575130 5.478520 10.800412 36 H 6.017959 4.873705 4.030629 2.576251 9.735545 37 H 10.051842 8.035411 8.076335 3.350232 7.729777 38 H 11.846193 9.955979 9.788986 4.091117 5.632957 39 H 13.942884 12.180170 11.882084 5.839028 3.491939 40 H 12.479356 11.273966 10.588538 4.862950 3.493082 41 H 10.062501 8.801848 8.150195 2.480955 5.648341 42 H 3.934204 3.308016 2.069228 4.966896 12.171383 43 H 4.155950 2.792354 2.085203 5.149387 12.511828 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054529 3.612678 1.517839 0.000000 15 C 4.645786 4.114407 2.695699 1.577321 0.000000 16 C 5.022980 5.027901 3.891069 2.589664 1.476503 17 C 5.728865 5.713601 4.984852 3.826591 2.448515 18 C 6.293566 5.847215 5.306368 4.376055 2.812374 19 C 5.792034 4.945273 4.520711 3.905516 2.442018 20 C 4.865551 3.897035 3.187909 2.689654 1.467348 21 C 5.470441 4.785953 2.599130 1.467190 1.586449 22 C 6.606419 6.172046 3.887732 2.619482 2.679737 23 C 8.505372 8.404727 6.089225 4.792627 4.887780 24 C 8.791763 8.376051 6.050753 4.834722 4.713079 25 C 10.189205 9.647039 7.336398 6.189853 5.938069 26 C 11.279947 10.865292 8.500152 7.333223 7.179333 27 C 12.569599 12.058059 9.711139 8.584665 8.344881 28 C 12.872850 12.166380 9.906853 8.852488 8.463204 29 C 11.938297 11.099519 8.935632 7.939747 7.447942 30 C 10.575138 9.796238 7.606914 6.570277 6.118832 31 C 14.267921 13.502831 11.268912 10.247567 9.817212 32 H 1.080241 3.137399 4.463143 4.870782 5.412415 33 H 3.151307 1.079551 2.875806 4.062024 4.425240 34 H 5.110794 5.455526 4.160093 2.758290 2.217646 35 H 7.345426 6.894367 6.352765 5.386154 3.812804 36 H 5.942352 4.881284 2.756779 2.175372 2.211876 37 H 9.280264 9.329205 7.031029 5.733475 5.866058 38 H 11.216791 10.978748 8.584359 7.387150 7.378717 39 H 13.423848 12.994155 10.615808 9.476097 9.294743 40 H 12.359427 11.379134 9.330686 8.420108 7.826680 41 H 9.896113 8.990455 6.912998 5.949661 5.389186 42 H 4.146574 2.666698 1.086073 2.177740 2.915537 43 H 3.904366 3.175872 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783700 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346358 1.338882 0.000000 21 C 2.639092 3.741267 4.074188 3.658806 2.644542 22 C 3.098153 4.146361 4.664827 4.599377 3.857610 23 C 4.748969 5.607798 6.339706 6.639385 6.124059 24 C 4.809474 5.543536 5.970507 6.148634 5.720016 25 C 6.041035 6.588653 6.823289 7.024915 6.759408 26 C 7.158736 7.707337 8.051260 8.348508 8.088239 27 C 8.344407 8.780508 8.989910 9.289316 9.132088 28 C 8.571568 8.888105 8.870502 9.091346 9.043242 29 C 7.673132 7.947803 7.781418 7.900296 7.884339 30 C 6.366615 6.747089 6.681215 6.777064 6.654774 31 C 9.926474 10.165986 10.062822 10.287544 10.314724 32 H 5.547850 6.175661 6.866477 6.523648 5.705727 33 H 5.513032 6.113643 6.001959 4.919497 3.920853 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477889 4.395122 4.393088 3.715359 2.709106 37 H 5.579823 6.384009 7.202895 7.607928 7.135651 38 H 7.262736 7.902333 8.425716 8.775920 8.434520 39 H 9.230193 9.676611 9.956840 10.306496 10.140671 40 H 8.130228 8.300088 7.946748 7.990455 8.072187 41 H 5.773777 6.113642 5.892886 5.864449 5.763630 42 H 4.309112 5.251087 5.278638 4.281498 2.974916 43 H 4.676289 5.872762 6.294032 5.558816 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721072 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492870 5.521983 4.950442 3.765425 2.422061 30 C 5.133202 4.137147 3.768400 2.486312 1.400060 31 C 8.829842 7.727399 6.620205 5.705432 4.229643 32 H 6.295531 7.319424 9.048564 9.453963 10.879263 33 H 5.003091 6.456279 8.792592 8.603302 9.779592 34 H 2.953563 3.063186 4.299884 4.663534 5.987635 35 H 4.923043 5.324863 6.754074 6.299576 6.963224 36 H 1.085130 2.130242 4.480261 3.914100 4.953223 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288234 4.840315 2.737453 2.738094 2.162743 39 H 8.220313 6.865124 5.070745 4.653155 3.404466 40 H 6.953947 6.157765 5.889759 4.632821 3.404748 41 H 4.484942 3.744549 4.035291 2.679157 2.147676 42 H 2.758848 4.154232 6.485961 6.219223 7.372977 43 H 3.082862 4.119965 6.095536 6.159758 7.451685 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228055 13.598470 12.713143 11.340789 33 H 11.050932 12.175553 12.169854 11.034593 9.786486 34 H 6.960825 8.219506 8.620881 7.867403 6.542200 35 H 8.144847 8.962677 8.750678 7.670897 6.703654 36 H 6.255095 7.325346 7.327841 6.258826 4.971158 37 H 2.922573 4.252546 5.282352 5.303566 4.304192 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613423 9.736016 9.783838 8.717464 7.449373 43 H 8.518318 9.747077 10.032156 9.150848 7.832926 31 32 33 34 35 31 C 0.000000 32 H 15.005945 0.000000 33 H 13.458611 4.166973 0.000000 34 H 10.007299 5.504153 6.080875 0.000000 35 H 9.852559 7.880585 6.996306 4.191200 0.000000 36 H 8.645975 6.865240 4.864270 3.963092 5.178121 37 H 6.621974 9.745321 9.770937 5.004970 7.557727 38 H 4.582942 11.781760 11.257390 6.905430 8.589114 39 H 2.675683 14.045636 13.147822 9.024869 9.916938 40 H 2.676306 13.174988 11.220828 8.448512 7.758023 41 H 4.595894 10.705856 8.914717 6.105126 5.945590 42 H 11.092695 5.195691 2.573309 4.785259 6.272268 43 H 11.397125 4.810915 3.530597 4.753937 7.326931 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591426 2.279746 0.000000 39 H 8.314085 4.705931 2.453801 0.000000 40 H 6.590665 6.321156 4.956566 4.303187 0.000000 41 H 4.194766 4.776277 4.296264 4.955353 2.475341 42 H 2.491781 7.491342 8.824367 10.690123 8.997714 43 H 3.227618 6.971414 8.518966 10.597353 9.609588 41 42 43 41 H 0.000000 42 H 6.657717 0.000000 43 H 7.235472 1.775805 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): 0.3258616 0.0643692 0.0619615 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 2863.8727247302 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 = 2863.8385767477 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000000 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 3.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3150 2969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001389 -0.000000255 -0.000000104 2 9 -0.000000225 -0.000001633 0.000000043 3 9 -0.000001096 0.000001254 0.000000089 4 8 0.000000997 0.000000720 0.000000012 5 1 0.000001214 0.000000681 -0.000000249 6 7 -0.000000095 0.000001931 0.000000092 7 7 0.000000976 0.000001528 -0.000000186 8 7 0.000000420 0.000001808 0.000000293 9 7 0.000000092 -0.000000185 -0.000000022 10 7 -0.000000931 -0.000002029 0.000000089 11 6 0.000000694 0.000001621 -0.000000322 12 6 -0.000000283 0.000002081 -0.000000115 13 6 0.000000245 0.000001677 -0.000000080 14 6 0.000000559 0.000000994 0.000000036 15 6 -0.000000505 0.000000075 0.000000027 16 6 0.000000078 -0.000000518 0.000000010 17 6 -0.000000497 -0.000000949 0.000000042 18 6 -0.000001315 -0.000000892 0.000000103 19 6 -0.000001482 -0.000000123 0.000000174 20 6 -0.000001072 0.000000398 0.000000111 21 6 -0.000000069 0.000000646 -0.000000071 22 6 0.000000387 0.000000076 -0.000000015 23 6 0.000001081 -0.000000691 -0.000000141 24 6 0.000000583 -0.000000572 -0.000000029 25 6 0.000000189 -0.000000925 -0.000000004 26 6 0.000000601 -0.000001175 -0.000000024 27 6 0.000000365 -0.000001562 -0.000000124 28 6 -0.000000395 -0.000001432 0.000000095 29 6 -0.000000866 -0.000001148 0.000000068 30 6 -0.000000562 -0.000000766 0.000000091 31 6 -0.000000838 -0.000001589 0.000000087 32 1 0.000001038 0.000001434 -0.000000120 33 1 -0.000000716 0.000002380 0.000000058 34 1 0.000000597 -0.000000607 -0.000000040 35 1 -0.000001643 -0.000001346 0.000000129 36 1 -0.000000433 0.000000940 0.000000058 37 1 0.000001638 -0.000001068 -0.000000136 38 1 0.000001203 -0.000001289 -0.000000122 39 1 0.000000672 -0.000001772 -0.000000039 40 1 -0.000001452 -0.000001020 0.000000174 41 1 -0.000000909 -0.000000544 0.000000092 42 1 -0.000000295 0.000001856 0.000000029 43 1 0.000000664 0.000001989 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 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 0.000000204 RMS 0.000000060 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 25 109 DE= 4.91D-11 DEPred=-2.09D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00088 0.00170 0.00336 0.00938 0.01112 Eigenvalues --- 0.01246 0.01498 0.01531 0.01632 0.01812 Eigenvalues --- 0.01877 0.01943 0.01990 0.02050 0.02101 Eigenvalues --- 0.02125 0.02152 0.02167 0.02193 0.02201 Eigenvalues --- 0.02212 0.02222 0.02254 0.02269 0.02428 Eigenvalues --- 0.02509 0.02532 0.02591 0.02640 0.02856 Eigenvalues --- 0.02989 0.03556 0.05009 0.05430 0.05652 Eigenvalues --- 0.05834 0.06137 0.06672 0.07231 0.07536 Eigenvalues --- 0.08010 0.08420 0.09381 0.10413 0.12457 Eigenvalues --- 0.13125 0.14997 0.15739 0.15880 0.15966 Eigenvalues --- 0.15999 0.16007 0.16016 0.16056 0.16218 Eigenvalues --- 0.16765 0.17724 0.18178 0.20558 0.21100 Eigenvalues --- 0.21999 0.22293 0.22894 0.22987 0.23927 Eigenvalues --- 0.24149 0.24391 0.24699 0.24876 0.24991 Eigenvalues --- 0.25026 0.25660 0.26000 0.26953 0.28528 Eigenvalues --- 0.28953 0.29806 0.30662 0.31653 0.32280 Eigenvalues --- 0.32354 0.33321 0.34404 0.34836 0.34983 Eigenvalues --- 0.35061 0.35209 0.35292 0.35379 0.35426 Eigenvalues --- 0.35443 0.35540 0.35596 0.35762 0.35860 Eigenvalues --- 0.35986 0.36257 0.36877 0.40618 0.41024 Eigenvalues --- 0.42287 0.42555 0.44238 0.45866 0.46406 Eigenvalues --- 0.46651 0.47813 0.48233 0.48854 0.49308 Eigenvalues --- 0.50560 0.51341 0.51818 0.53058 0.53804 Eigenvalues --- 0.54763 0.56741 0.57588 0.58320 0.60531 Eigenvalues --- 0.64946 0.68360 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.43088862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32551 0.67449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98070 0.00000 0.00000 -0.00000 0.00000 2.98070 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 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3.06522 D55 -2.55056 -0.00000 -0.00001 0.00000 -0.00000 -2.55056 D56 0.49383 -0.00000 -0.00000 0.00000 -0.00000 0.49383 D57 1.17529 -0.00000 -0.00001 0.00001 -0.00000 1.17529 D58 -2.06350 -0.00000 -0.00001 0.00000 -0.00000 -2.06351 D59 -0.23611 -0.00000 -0.00000 0.00000 -0.00000 -0.23611 D60 -2.57334 -0.00000 -0.00000 0.00000 -0.00000 -2.57334 D61 2.28090 -0.00000 -0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12893 -0.00000 -0.00000 0.00000 -0.00000 3.12893 D64 -0.20708 -0.00000 -0.00000 0.00000 -0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 0.00000 2.91799 D67 -2.84926 -0.00000 -0.00000 0.00000 -0.00000 -2.84926 D68 0.46075 -0.00000 -0.00000 0.00000 -0.00000 0.46074 D69 0.48318 -0.00000 -0.00000 0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 -0.00000 0.00000 -0.00000 -2.49000 D71 -0.25014 0.00000 0.00000 -0.00000 0.00000 -0.25013 D72 2.71189 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.02182 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.329548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726947 5.241219 7.313461 2 9 0 -1.081510 8.017200 3.886934 3 9 0 3.942228 9.708325 4.065589 4 8 0 3.113872 5.632783 4.849591 5 1 0 3.282216 5.418407 3.910326 6 7 0 5.206605 7.486683 0.927438 7 7 0 4.349678 6.049032 2.434246 8 7 0 4.957408 7.084174 3.062045 9 7 0 2.067103 7.504716 8.473852 10 7 0 -0.540303 9.410991 15.373962 11 6 0 4.523226 6.339412 1.157372 12 6 0 5.457265 7.928533 2.149197 13 6 0 4.960820 7.154155 4.513296 14 6 0 3.562571 6.916581 5.053936 15 6 0 2.450207 8.030540 4.955527 16 6 0 1.092331 7.559633 4.617180 17 6 0 0.152964 8.435591 4.211326 18 6 0 0.395518 9.854179 4.353827 19 6 0 1.685222 10.264602 4.333255 20 6 0 2.693367 9.394641 4.472605 21 6 0 3.119385 7.537978 6.306972 22 6 0 2.338103 6.871788 7.369181 23 6 0 1.066711 5.465524 8.879430 24 6 0 1.345896 6.720249 9.346062 25 6 0 0.942437 7.281840 10.649984 26 6 0 0.409296 6.470503 11.659544 27 6 0 0.024206 7.012948 12.874881 28 6 0 0.174656 8.386440 13.099311 29 6 0 0.712814 9.206877 12.101841 30 6 0 1.092295 8.653145 10.889223 31 6 0 -0.220655 8.953033 14.357304 32 1 0 4.143884 5.700332 0.373409 33 1 0 5.982975 8.833388 2.414333 34 1 0 0.856069 6.508063 4.713163 35 1 0 -0.443267 10.491863 4.628146 36 1 0 3.765239 8.310255 6.711899 37 1 0 0.508602 4.673552 9.356823 38 1 0 0.301122 5.402508 11.506887 39 1 0 -0.386290 6.377530 13.651167 40 1 0 0.829991 10.270099 12.277858 41 1 0 1.509420 9.282305 10.112229 42 1 0 5.360591 8.120248 4.807238 43 1 0 5.603781 6.364129 4.909153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228250 0.000000 3 F 5.950729 5.303750 0.000000 4 O 2.854390 4.920709 4.232124 0.000000 5 H 3.745875 5.079013 4.343170 0.978015 0.000000 6 N 7.611270 6.969968 4.047510 4.816614 4.108366 7 N 5.598037 5.956659 4.027124 2.744881 1.927687 8 N 5.648620 6.165997 2.987283 2.949658 2.510106 9 N 2.566249 5.587147 5.273022 4.211310 5.162843 10 N 9.354095 11.583927 12.168023 11.763938 12.726638 11 C 6.850011 6.455893 4.488303 4.014734 3.157074 12 C 6.914228 6.766326 3.022509 4.249010 3.759408 13 C 4.685956 6.135709 2.785993 2.416379 2.488796 14 C 3.358840 4.913323 2.985767 1.375219 1.905510 15 C 3.723342 3.689864 2.415176 2.490163 2.933926 16 C 3.612162 2.338420 3.611515 2.802391 3.143261 17 C 4.722783 1.343208 3.999951 4.126752 4.357317 18 C 5.640172 2.402934 3.561391 5.045336 5.310912 19 C 5.841040 3.592329 2.339906 4.874565 5.120045 20 C 5.123997 4.060794 1.350449 3.804013 4.058736 21 C 2.868275 4.871730 3.226651 2.398699 3.203592 22 C 1.742231 5.013160 4.640353 2.912951 3.868764 23 C 1.714200 6.004242 7.031573 4.523101 5.440833 24 C 2.542478 6.113629 6.599464 4.952431 5.915348 25 C 3.988982 7.097603 7.631568 6.409297 7.373597 26 C 4.704868 8.064009 8.979602 7.375091 8.331323 27 C 6.080110 9.111220 10.010972 8.709545 9.670596 28 C 6.765950 9.304955 9.876746 9.180387 10.144141 29 C 6.299483 8.492327 8.675362 8.434118 9.383775 30 C 4.982981 7.359478 7.469773 7.048867 7.997767 31 C 8.196733 10.547299 11.127419 10.608475 11.571647 32 H 7.363199 6.709506 5.453152 4.593658 3.651265 33 H 7.417473 7.262345 2.767094 4.940253 4.603715 34 H 3.020741 2.591208 4.492817 2.425366 2.778144 35 H 6.284107 2.660959 4.490319 6.026021 6.335174 36 H 3.733028 5.617588 2.998146 3.325858 4.055232 37 H 2.445800 6.605159 8.070680 5.293647 6.157277 38 H 4.432134 8.173859 9.336522 7.230781 8.160570 39 H 6.776687 9.925326 11.032387 9.501238 10.452838 40 H 7.123160 8.895898 8.800169 9.049860 9.978372 41 H 4.920447 6.860591 6.531607 6.602169 7.519049 42 H 5.270041 6.508321 2.254725 3.352167 3.524775 43 H 4.698028 6.962090 3.828317 2.595778 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173443 6.618610 6.149665 0.000000 10 N 15.666269 14.235551 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400823 12 C 1.323162 2.200120 1.340183 7.188469 14.596675 13 C 3.609621 2.432538 1.452941 4.917571 12.381831 14 C 4.478376 2.869661 2.437476 3.778644 11.382380 15 C 4.911111 3.727093 3.281301 3.577970 10.926691 16 C 5.526914 4.202075 4.193249 3.978330 11.036366 17 C 6.101117 5.144519 5.121509 4.764408 11.226596 18 C 6.363312 5.813718 5.491126 5.028795 11.068674 19 C 5.631746 5.336346 4.736908 4.990726 11.295079 20 C 4.746038 4.253395 3.528997 4.469228 11.370861 21 C 5.770486 4.327654 3.756837 2.409102 9.955491 22 C 7.078309 5.392304 5.045521 1.301668 8.877460 23 C 9.190102 7.256634 7.183280 2.307289 7.767120 24 C 9.293316 7.566137 7.257019 1.377054 6.865378 25 C 10.618522 8.979280 8.586960 2.459695 5.389598 26 C 11.799360 10.040437 9.745712 3.737185 4.831677 27 C 13.031619 11.342208 10.983319 4.876917 3.509229 28 C 13.201689 11.689222 11.194522 5.074807 2.595170 29 C 12.166368 10.800979 10.209816 4.230100 3.509806 30 C 10.840911 9.427544 8.869357 2.846605 4.832451 31 C 14.559074 13.095055 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147048 33 H 2.151098 3.228110 2.128630 7.336020 14.520287 34 H 5.849494 4.196364 4.458596 4.074641 11.136852 35 H 7.392388 6.893784 6.575128 5.478544 10.800474 36 H 6.017956 4.873706 4.030630 2.576245 9.735535 37 H 10.051840 8.035414 8.076336 3.350232 7.729780 38 H 11.846194 9.955984 9.788992 4.091121 5.632957 39 H 13.942883 12.180173 11.882086 5.839030 3.491938 40 H 12.479351 11.273966 10.588527 4.862947 3.493083 41 H 10.062496 8.801848 8.150183 2.480949 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171369 43 H 4.155952 2.792351 2.085203 5.149380 12.511809 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612675 1.517839 0.000000 15 C 4.645783 4.114400 2.695700 1.577321 0.000000 16 C 5.022973 5.027890 3.891069 2.589664 1.476503 17 C 5.728856 5.713588 4.984851 3.826591 2.448515 18 C 6.293559 5.847203 5.306368 4.376055 2.812374 19 C 5.792030 4.945264 4.520712 3.905517 2.442019 20 C 4.865550 3.897028 3.187911 2.689654 1.467348 21 C 5.470440 4.785950 2.599131 1.467190 1.586449 22 C 6.606418 6.172043 3.887732 2.619482 2.679739 23 C 8.505372 8.404725 6.089227 4.792628 4.887779 24 C 8.791764 8.376047 6.050750 4.834722 4.713084 25 C 10.189206 9.647034 7.336392 6.189852 5.938078 26 C 11.279948 10.865291 8.500154 7.333225 7.179337 27 C 12.569600 12.058056 9.711138 8.584666 8.344887 28 C 12.872852 12.166373 9.906844 8.852486 8.463216 29 C 11.938299 11.099509 8.935616 7.939743 7.447960 30 C 10.575140 9.796228 7.606899 6.570274 6.118849 31 C 14.267923 13.502824 11.268902 10.247565 9.817225 32 H 1.080241 3.137399 4.463143 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062020 4.425231 34 H 5.110786 5.455516 4.160092 2.758290 2.217646 35 H 7.345418 6.894354 6.352766 5.386155 3.812804 36 H 5.942351 4.881282 2.756780 2.175372 2.211876 37 H 9.280264 9.329204 7.031031 5.733476 5.866056 38 H 11.216792 10.978752 8.584369 7.387154 7.378716 39 H 13.423849 12.994155 10.615810 9.476099 9.294747 40 H 12.359430 11.379120 9.330664 8.420102 7.826702 41 H 9.896116 8.990442 6.912976 5.949656 5.389209 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904366 3.175876 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783700 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639094 3.741269 4.074189 3.658806 2.644540 22 C 3.098159 4.146367 4.664832 4.599379 3.857610 23 C 4.748970 5.607800 6.339706 6.639383 6.124057 24 C 4.809489 5.543554 5.970523 6.148643 5.720020 25 C 6.041057 6.588682 6.823317 7.024932 6.759416 26 C 7.158745 7.707349 8.051271 8.348514 8.088242 27 C 8.344422 8.780528 8.989929 9.289327 9.132093 28 C 8.571597 8.888148 8.870543 9.091372 9.043254 29 C 7.673173 7.947864 7.781478 7.900334 7.884357 30 C 6.366655 6.747147 6.681272 6.777099 6.654791 31 C 9.926505 10.166032 10.062867 10.287572 10.314738 32 H 5.547844 6.175652 6.866470 6.523646 5.705727 33 H 5.513020 6.113628 6.001943 4.919483 3.920842 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477890 4.395123 4.393089 3.715358 2.709103 37 H 5.579823 6.384008 7.202892 7.607924 7.135648 38 H 7.262731 7.902326 8.425708 8.775915 8.434518 39 H 9.230200 9.676622 9.956849 10.306501 10.140673 40 H 8.130279 8.300164 7.946825 7.990505 8.072210 41 H 5.773830 6.113718 5.892963 5.864499 5.763654 42 H 4.309113 5.251088 5.278640 4.281500 2.974918 43 H 4.676288 5.872761 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400060 31 C 8.829841 7.727399 6.620207 5.705432 4.229644 32 H 6.295531 7.319424 9.048564 9.453965 10.879266 33 H 5.003086 6.456274 8.792589 8.603297 9.779584 34 H 2.953565 3.063193 4.299888 4.663550 5.987657 35 H 4.923045 5.324869 6.754074 6.299595 6.963258 36 H 1.085130 2.130241 4.480261 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653155 3.404466 40 H 6.953941 6.157762 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679157 2.147676 42 H 2.758849 4.154231 6.485962 6.219219 7.372970 43 H 3.082863 4.119965 6.095539 6.159754 7.451676 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228057 13.598475 12.713151 11.340796 33 H 11.050929 12.175548 12.169843 11.034577 9.786470 34 H 6.960835 8.219522 8.620911 7.867444 6.542240 35 H 8.144860 8.962701 8.750730 7.670973 6.703724 36 H 6.255097 7.325345 7.327833 6.258810 4.971141 37 H 2.922571 4.252546 5.282355 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613424 9.736014 9.783826 8.717443 7.449354 43 H 8.518320 9.747073 10.032140 9.150821 7.832901 31 32 33 34 35 31 C 0.000000 32 H 15.005951 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007331 5.504146 6.080865 0.000000 35 H 9.852617 7.880577 6.996291 4.191200 0.000000 36 H 8.645966 6.865240 4.864266 3.963094 5.178123 37 H 6.621977 9.745321 9.770934 5.004972 7.557723 38 H 4.582942 11.781759 11.257394 6.905426 8.589105 39 H 2.675683 14.045637 13.147821 9.024877 9.916949 40 H 2.676306 13.174998 11.220807 8.448562 7.758122 41 H 4.595894 10.705864 8.914696 6.105178 5.945685 42 H 11.092682 5.195691 2.573310 4.785259 6.272271 43 H 11.397107 4.810914 3.530603 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591435 2.279737 0.000000 39 H 8.314088 4.705928 2.453801 0.000000 40 H 6.590643 6.321162 4.956566 4.303187 0.000000 41 H 4.194740 4.776283 4.296264 4.955353 2.475341 42 H 2.491783 7.491344 8.824378 10.690125 8.997686 43 H 3.227621 6.971418 8.518979 10.597355 9.609552 41 42 43 41 H 0.000000 42 H 6.657688 0.000000 43 H 7.235437 1.775805 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): 0.3258608 0.0643691 0.0619615 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 2863.8722447375 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 = 2863.8380967656 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2424 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001360 -0.000000244 -0.000000073 2 9 -0.000000177 -0.000001637 0.000000056 3 9 -0.000001361 0.000001062 0.000000155 4 8 0.000001064 0.000000618 -0.000000115 5 1 0.000001197 0.000000804 -0.000000094 6 7 0.000000050 0.000002028 -0.000000042 7 7 0.000000862 0.000001537 -0.000000102 8 7 0.000000294 0.000001695 -0.000000090 9 7 0.000000001 -0.000000057 0.000000026 10 7 -0.000001065 -0.000001875 0.000000244 11 6 0.000000633 0.000001560 -0.000000023 12 6 -0.000000221 0.000002126 0.000000082 13 6 0.000000223 0.000001698 -0.000000058 14 6 0.000000445 0.000000904 -0.000000036 15 6 -0.000000166 0.000000395 -0.000000036 16 6 -0.000000006 -0.000000507 -0.000000005 17 6 -0.000000672 -0.000001004 0.000000034 18 6 -0.000001212 -0.000000857 0.000000112 19 6 -0.000001319 -0.000000274 0.000000185 20 6 -0.000001027 0.000000561 0.000000010 21 6 0.000000029 0.000000563 0.000000007 22 6 0.000000416 -0.000000009 -0.000000136 23 6 0.000001204 -0.000000690 -0.000000105 24 6 0.000000462 -0.000000688 -0.000000016 25 6 0.000000210 -0.000000863 -0.000000048 26 6 0.000000645 -0.000001243 0.000000028 27 6 0.000000402 -0.000001319 0.000000054 28 6 -0.000000493 -0.000001375 0.000000227 29 6 -0.000001027 -0.000001183 0.000000197 30 6 -0.000000611 -0.000000737 0.000000099 31 6 -0.000000563 -0.000001958 -0.000000423 32 1 0.000001023 0.000001453 -0.000000121 33 1 -0.000000684 0.000002367 0.000000042 34 1 0.000000586 -0.000000672 -0.000000043 35 1 -0.000001686 -0.000001319 0.000000177 36 1 -0.000000410 0.000000906 0.000000028 37 1 0.000001666 -0.000001050 -0.000000148 38 1 0.000001310 -0.000001311 -0.000000087 39 1 0.000000779 -0.000001787 -0.000000077 40 1 -0.000001544 -0.000001036 0.000000090 41 1 -0.000000988 -0.000000521 0.000000065 42 1 -0.000000295 0.000001903 0.000000022 43 1 0.000000668 0.000002037 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 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 0.000000409 RMS 0.000000090 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 25 110 DE= -6.50D-11 DEPred=-3.33D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00153 0.00242 0.00322 0.00867 0.01107 Eigenvalues --- 0.01263 0.01425 0.01516 0.01593 0.01812 Eigenvalues --- 0.01878 0.01939 0.01984 0.02040 0.02101 Eigenvalues --- 0.02130 0.02148 0.02153 0.02167 0.02200 Eigenvalues --- 0.02211 0.02221 0.02253 0.02272 0.02430 Eigenvalues --- 0.02508 0.02542 0.02585 0.02671 0.02792 Eigenvalues --- 0.02993 0.03535 0.04916 0.05320 0.05636 Eigenvalues --- 0.05784 0.06113 0.06585 0.07063 0.07449 Eigenvalues --- 0.07958 0.08518 0.09364 0.10503 0.12415 Eigenvalues --- 0.13088 0.14990 0.15702 0.15890 0.15967 Eigenvalues --- 0.15999 0.16006 0.16015 0.16060 0.16211 Eigenvalues --- 0.16744 0.17732 0.18277 0.20487 0.21082 Eigenvalues --- 0.21999 0.22242 0.22943 0.23025 0.23929 Eigenvalues --- 0.24157 0.24353 0.24678 0.24890 0.24998 Eigenvalues --- 0.25026 0.25547 0.25988 0.26930 0.28431 Eigenvalues --- 0.28870 0.29840 0.30490 0.31478 0.32177 Eigenvalues --- 0.32493 0.33310 0.34401 0.34848 0.34989 Eigenvalues --- 0.35052 0.35203 0.35294 0.35392 0.35427 Eigenvalues --- 0.35468 0.35542 0.35592 0.35770 0.35846 Eigenvalues --- 0.35988 0.36309 0.36974 0.40546 0.41292 Eigenvalues --- 0.42273 0.42556 0.43993 0.45873 0.46569 Eigenvalues --- 0.46662 0.47815 0.48454 0.48798 0.49378 Eigenvalues --- 0.50456 0.51434 0.51784 0.53161 0.53704 Eigenvalues --- 0.54789 0.56723 0.57425 0.58613 0.60583 Eigenvalues --- 0.64987 0.68392 1.28563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.82014671D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43412 0.56588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000022 0.000004 NO Predicted change in Energy=-3.755347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726962 5.241211 7.313467 2 9 0 -1.081504 8.017225 3.886951 3 9 0 3.942245 9.708322 4.065603 4 8 0 3.113865 5.632782 4.849586 5 1 0 3.282208 5.418406 3.910321 6 7 0 5.206586 7.486684 0.927431 7 7 0 4.349671 6.049025 2.434240 8 7 0 4.957403 7.084167 3.062039 9 7 0 2.067107 7.504713 8.473852 10 7 0 -0.540331 9.410996 15.373948 11 6 0 4.523211 6.339411 1.157366 12 6 0 5.457252 7.928530 2.149190 13 6 0 4.960822 7.154144 4.513289 14 6 0 3.562573 6.916576 5.053935 15 6 0 2.450216 8.030544 4.955535 16 6 0 1.092335 7.559645 4.617192 17 6 0 0.152974 8.435608 4.211340 18 6 0 0.395536 9.854195 4.353839 19 6 0 1.685243 10.264611 4.333267 20 6 0 2.693382 9.394644 4.472616 21 6 0 3.119396 7.537971 6.306975 22 6 0 2.338112 6.871782 7.369183 23 6 0 1.066723 5.465518 8.879434 24 6 0 1.345902 6.720245 9.346062 25 6 0 0.942438 7.281838 10.649983 26 6 0 0.409323 6.470497 11.659553 27 6 0 0.024226 7.012943 12.874887 28 6 0 0.174642 8.386441 13.099303 29 6 0 0.712774 9.206882 12.101822 30 6 0 1.092262 8.653149 10.889208 31 6 0 -0.220676 8.953036 14.357293 32 1 0 4.143865 5.700332 0.373404 33 1 0 5.982962 8.833385 2.414327 34 1 0 0.856067 6.508077 4.713177 35 1 0 -0.443245 10.491884 4.628158 36 1 0 3.765257 8.310243 6.711902 37 1 0 0.508615 4.673546 9.356828 38 1 0 0.301177 5.402497 11.506906 39 1 0 -0.386249 6.377522 13.651181 40 1 0 0.829925 10.270110 12.277829 41 1 0 1.509368 9.282313 10.112205 42 1 0 5.360599 8.120234 4.807233 43 1 0 5.603780 6.364112 4.909142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228265 0.000000 3 F 5.950729 5.303752 0.000000 4 O 2.854389 4.920707 4.232124 0.000000 5 H 3.745876 5.079015 4.343172 0.978015 0.000000 6 N 7.611267 6.969958 4.047512 4.816610 4.108362 7 N 5.598037 5.956664 4.027132 2.744880 1.927686 8 N 5.648617 6.165994 2.987286 2.949657 2.510104 9 N 2.566249 5.587136 5.273016 4.211310 5.162844 10 N 9.354094 11.583892 12.168013 11.763938 12.726637 11 C 6.850009 6.455891 4.488310 4.014732 3.157072 12 C 6.914224 6.766315 3.022506 4.249007 3.759404 13 C 4.685953 6.135708 2.785991 2.416379 2.488795 14 C 3.358839 4.913322 2.985766 1.375218 1.905510 15 C 3.723347 3.689864 2.415175 2.490164 2.933930 16 C 3.612172 2.338420 3.611516 2.802391 3.143265 17 C 4.722796 1.343208 3.999952 4.126751 4.357319 18 C 5.640187 2.402934 3.561391 5.045335 5.310913 19 C 5.841051 3.592330 2.339906 4.874566 5.120047 20 C 5.124003 4.060795 1.350449 3.804013 4.058738 21 C 2.868275 4.871731 3.226648 2.398699 3.203593 22 C 1.742231 5.013159 4.640350 2.912951 3.868765 23 C 1.714200 6.004247 7.031570 4.523101 5.440833 24 C 2.542478 6.113621 6.599459 4.952431 5.915348 25 C 3.988982 7.097587 7.631561 6.409297 7.373597 26 C 4.704868 8.064011 8.979595 7.375090 8.331323 27 C 6.080110 9.111214 10.010965 8.709544 9.670595 28 C 6.765949 9.304927 9.876738 9.180387 10.144140 29 C 6.299482 8.492281 8.675353 8.434119 9.383774 30 C 4.982980 7.359434 7.469764 7.048867 7.997767 31 C 8.196732 10.547266 11.127410 10.608475 11.571647 32 H 7.363198 6.709508 5.453161 4.593656 3.651263 33 H 7.417467 7.262329 2.767084 4.940250 4.603711 34 H 3.020748 2.591208 4.492818 2.425366 2.778150 35 H 6.284126 2.660958 4.490318 6.026021 6.335176 36 H 3.733026 5.617589 2.998141 3.325858 4.055232 37 H 2.445800 6.605167 8.070679 5.293646 6.157278 38 H 4.432134 8.173881 9.336515 7.230779 8.160570 39 H 6.776687 9.925331 11.032380 9.501237 10.452838 40 H 7.123159 8.895835 8.800159 9.049861 9.978372 41 H 4.920445 6.860529 6.531598 6.602170 7.519049 42 H 5.270037 6.508320 2.254722 3.352167 3.524774 43 H 4.698021 6.962089 3.828315 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149666 0.000000 10 N 15.666265 14.235553 13.682920 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400821 12 C 1.323162 2.200120 1.340183 7.188466 14.596674 13 C 3.609621 2.432537 1.452941 4.917574 12.381840 14 C 4.478374 2.869663 2.437476 3.778645 11.382381 15 C 4.911108 3.727099 3.281302 3.577964 10.926680 16 C 5.526909 4.202081 4.193248 3.978319 11.036344 17 C 6.101107 5.144524 5.121506 4.764397 11.226570 18 C 6.363299 5.813721 5.491123 5.028789 11.068652 19 C 5.631736 5.336351 4.736906 4.990722 11.295064 20 C 4.746034 4.253402 3.528997 4.469222 11.370849 21 C 5.770484 4.327656 3.756836 2.409102 9.955492 22 C 7.078306 5.392305 5.045521 1.301668 8.877460 23 C 9.190099 7.256634 7.183279 2.307289 7.767118 24 C 9.293312 7.566138 7.257019 1.377054 6.865378 25 C 10.618518 8.979281 8.586962 2.459695 5.389597 26 C 11.799356 10.040436 9.745710 3.737184 4.831677 27 C 13.031614 11.342209 10.983318 4.876916 3.509229 28 C 13.201685 11.689223 11.194525 5.074807 2.595170 29 C 12.166365 10.800982 10.209823 4.230102 3.509806 30 C 10.840908 9.427547 8.869363 2.846607 4.832451 31 C 14.559071 13.095057 12.565346 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147044 33 H 2.151098 3.228110 2.128630 7.336016 14.520288 34 H 5.849492 4.196373 4.458598 4.074627 11.136826 35 H 7.392374 6.893787 6.575124 5.478542 10.800451 36 H 6.017955 4.873708 4.030629 2.576249 9.735542 37 H 10.051836 8.035414 8.076335 3.350232 7.729777 38 H 11.846188 9.955982 9.788986 4.091118 5.632957 39 H 13.942878 12.180172 11.882083 5.839028 3.491938 40 H 12.479349 11.273970 10.588536 4.862950 3.493083 41 H 10.062494 8.801853 8.150192 2.480954 5.648341 42 H 3.934205 3.308017 2.069228 4.966895 12.171380 43 H 4.155953 2.792348 2.085203 5.149387 12.511824 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645786 4.114395 2.695700 1.577322 0.000000 16 C 5.022975 5.027883 3.891069 2.589664 1.476503 17 C 5.728854 5.713577 4.984850 3.826591 2.448515 18 C 6.293556 5.847190 5.306367 4.376055 2.812374 19 C 5.792030 4.945252 4.520711 3.905518 2.442019 20 C 4.865553 3.897021 3.187911 2.689655 1.467348 21 C 5.470440 4.785946 2.599130 1.467190 1.586449 22 C 6.606417 6.172040 3.887732 2.619482 2.679738 23 C 8.505370 8.404722 6.089226 4.792627 4.887780 24 C 8.791762 8.376044 6.050752 4.834722 4.713080 25 C 10.189204 9.647032 7.336397 6.189853 5.938071 26 C 11.279946 10.865286 8.500152 7.333223 7.179335 27 C 12.569598 12.058052 9.711139 8.584665 8.344883 28 C 12.872849 12.166373 9.906851 8.852487 8.463206 29 C 11.938297 11.099511 8.935629 7.939746 7.447946 30 C 10.575138 9.796230 7.606912 6.570276 6.118836 31 C 14.267921 13.502823 11.268910 10.247566 9.817215 32 H 1.080241 3.137399 4.463143 4.870783 5.412417 33 H 3.151307 1.079551 2.875807 4.062016 4.425222 34 H 5.110791 5.455512 4.160092 2.758290 2.217646 35 H 7.345414 6.894340 6.352766 5.386157 3.812805 36 H 5.942352 4.881279 2.756780 2.175371 2.211875 37 H 9.280262 9.329200 7.031030 5.733475 5.866058 38 H 11.216790 10.978743 8.584360 7.387150 7.378717 39 H 13.423847 12.994149 10.615807 9.476097 9.294745 40 H 12.359428 11.379125 9.330682 8.420107 7.826685 41 H 9.896114 8.990446 6.912994 5.949660 5.389190 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741270 4.074192 3.658809 2.644541 22 C 3.098156 4.146367 4.664835 4.599382 3.857610 23 C 4.748971 5.607805 6.339714 6.639390 6.124059 24 C 4.809480 5.543548 5.970521 6.148642 5.720017 25 C 6.041043 6.588669 6.823309 7.024926 6.759409 26 C 7.158742 7.707351 8.051276 8.348517 8.088240 27 C 8.344415 8.780524 8.989929 9.289327 9.132089 28 C 8.571578 8.888126 8.870526 9.091360 9.043244 29 C 7.673144 7.947827 7.781445 7.900312 7.884342 30 C 6.366626 6.747111 6.681241 6.777079 6.654777 31 C 9.926484 10.166007 10.062847 10.287558 10.314727 32 H 5.547848 6.175654 6.866470 6.523648 5.705732 33 H 5.513008 6.113611 6.001924 4.919464 3.920829 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395125 4.393093 3.715363 2.709104 37 H 5.579825 6.384015 7.202903 7.607932 7.135650 38 H 7.262739 7.902343 8.425728 8.775927 8.434520 39 H 9.230199 9.676626 9.956857 10.306506 10.140671 40 H 8.130242 8.300115 7.946779 7.990473 8.072191 41 H 5.773791 6.113667 5.892915 5.864467 5.763634 42 H 4.309113 5.251087 5.278640 4.281500 2.974918 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521982 4.950442 3.765425 2.422061 30 C 5.133201 4.137147 3.768400 2.486312 1.400061 31 C 8.829842 7.727398 6.620205 5.705431 4.229643 32 H 6.295532 7.319424 9.048563 9.453963 10.879264 33 H 5.003081 6.456270 8.792584 8.603293 9.779581 34 H 2.953563 3.063187 4.299884 4.663538 5.987640 35 H 4.923052 5.324876 6.754088 6.299597 6.963252 36 H 1.085130 2.130242 4.480261 3.914099 4.953222 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288235 4.840316 2.737453 2.738094 2.162743 39 H 8.220313 6.865124 5.070745 4.653155 3.404466 40 H 6.953946 6.157765 5.889759 4.632821 3.404748 41 H 4.484941 3.744549 4.035292 2.679157 2.147676 42 H 2.758849 4.154232 6.485962 6.219223 7.372976 43 H 3.082863 4.119966 6.095537 6.159758 7.451683 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228055 13.598472 12.713146 11.340791 33 H 11.050923 12.175543 12.169842 11.034580 9.786472 34 H 6.960829 8.219511 8.620888 7.867412 6.542208 35 H 8.144872 8.962706 8.750713 7.670936 6.703691 36 H 6.255094 7.325345 7.327839 6.258822 4.971154 37 H 2.922573 4.252546 5.282353 5.303566 4.304193 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736015 9.783836 8.717460 7.449370 43 H 8.518318 9.747076 10.032153 9.150843 7.832922 31 32 33 34 35 31 C 0.000000 32 H 15.005947 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007306 5.504153 6.080857 0.000000 35 H 9.852596 7.880576 6.996270 4.191200 0.000000 36 H 8.645973 6.865241 4.864262 3.963091 5.178131 37 H 6.621974 9.745319 9.770930 5.004970 7.557739 38 H 4.582942 11.781759 11.257384 6.905431 8.589133 39 H 2.675683 14.045636 13.147814 9.024872 9.916964 40 H 2.676306 13.174992 11.220813 8.448523 7.758067 41 H 4.595894 10.705859 8.914702 6.105137 5.945631 42 H 11.092692 5.195692 2.573310 4.785259 6.272272 43 H 11.397121 4.810912 3.530608 4.753936 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591427 2.279745 0.000000 39 H 8.314085 4.705931 2.453801 0.000000 40 H 6.590660 6.321156 4.956566 4.303187 0.000000 41 H 4.194761 4.776278 4.296264 4.955353 2.475341 42 H 2.491783 7.491343 8.824368 10.690122 8.997710 43 H 3.227620 6.971415 8.518967 10.597352 9.609582 41 42 43 41 H 0.000000 42 H 6.657713 0.000000 43 H 7.235466 1.775805 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): 0.3258613 0.0643692 0.0619615 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 2863.8725976816 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 = 2863.8384497007 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000011 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 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3204 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001316 -0.000000265 -0.000000137 2 9 -0.000000312 -0.000001685 0.000000015 3 9 -0.000001080 0.000001212 0.000000058 4 8 0.000001076 0.000000613 -0.000000059 5 1 0.000001201 0.000000773 -0.000000148 6 7 0.000000009 0.000001968 0.000000046 7 7 0.000000824 0.000001452 -0.000000121 8 7 0.000000351 0.000001819 0.000000052 9 7 0.000000092 -0.000000199 -0.000000059 10 7 -0.000000969 -0.000001981 0.000000087 11 6 0.000000717 0.000001628 -0.000000186 12 6 -0.000000227 0.000002093 -0.000000046 13 6 0.000000190 0.000001658 -0.000000006 14 6 0.000000408 0.000001120 -0.000000009 15 6 -0.000000393 -0.000000044 0.000000022 16 6 0.000000004 -0.000000424 -0.000000026 17 6 -0.000000286 -0.000000992 0.000000070 18 6 -0.000001273 -0.000000847 0.000000133 19 6 -0.000001688 -0.000000064 0.000000118 20 6 -0.000001019 0.000000362 0.000000169 21 6 -0.000000061 0.000000571 0.000000007 22 6 0.000000443 0.000000119 0.000000023 23 6 0.000001185 -0.000000737 -0.000000120 24 6 0.000000530 -0.000000509 -0.000000063 25 6 0.000000180 -0.000000886 0.000000004 26 6 0.000000609 -0.000001214 -0.000000065 27 6 0.000000335 -0.000001503 -0.000000057 28 6 -0.000000418 -0.000001428 0.000000063 29 6 -0.000000869 -0.000001107 0.000000118 30 6 -0.000000545 -0.000000816 0.000000060 31 6 -0.000000772 -0.000001675 0.000000120 32 1 0.000001037 0.000001445 -0.000000102 33 1 -0.000000714 0.000002362 0.000000059 34 1 0.000000608 -0.000000577 -0.000000063 35 1 -0.000001601 -0.000001363 0.000000157 36 1 -0.000000428 0.000000922 0.000000033 37 1 0.000001635 -0.000001078 -0.000000138 38 1 0.000001206 -0.000001283 -0.000000122 39 1 0.000000674 -0.000001778 -0.000000053 40 1 -0.000001456 -0.000001032 0.000000156 41 1 -0.000000913 -0.000000540 0.000000086 42 1 -0.000000296 0.000001896 0.000000019 43 1 0.000000691 0.000002014 -0.000000092 ------------------------------------------------------------------- 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 0.000000194 RMS 0.000000049 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 25 111 DE= 4.37D-11 DEPred=-3.76D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00087 0.00166 0.00315 0.00951 0.01102 Eigenvalues --- 0.01210 0.01500 0.01528 0.01631 0.01811 Eigenvalues --- 0.01875 0.01943 0.01992 0.02052 0.02101 Eigenvalues --- 0.02124 0.02152 0.02166 0.02195 0.02201 Eigenvalues --- 0.02211 0.02221 0.02251 0.02271 0.02428 Eigenvalues --- 0.02508 0.02531 0.02582 0.02636 0.02863 Eigenvalues --- 0.02989 0.03567 0.04963 0.05408 0.05654 Eigenvalues --- 0.05836 0.06202 0.06677 0.07293 0.07535 Eigenvalues --- 0.08025 0.08402 0.09408 0.10383 0.12453 Eigenvalues --- 0.13130 0.15026 0.15720 0.15886 0.15965 Eigenvalues --- 0.15998 0.16006 0.16015 0.16063 0.16219 Eigenvalues --- 0.16786 0.17729 0.18256 0.20566 0.21105 Eigenvalues --- 0.21966 0.22185 0.22916 0.22993 0.23925 Eigenvalues --- 0.24150 0.24388 0.24675 0.24882 0.24994 Eigenvalues --- 0.25026 0.25690 0.26017 0.26915 0.28593 Eigenvalues --- 0.28931 0.29709 0.30659 0.31593 0.32287 Eigenvalues --- 0.32330 0.33333 0.34392 0.34853 0.34982 Eigenvalues --- 0.35061 0.35204 0.35294 0.35380 0.35427 Eigenvalues --- 0.35448 0.35546 0.35592 0.35761 0.35862 Eigenvalues --- 0.35986 0.36256 0.36827 0.40640 0.41310 Eigenvalues --- 0.42305 0.42554 0.44260 0.45869 0.46362 Eigenvalues --- 0.46632 0.47805 0.48127 0.48862 0.49349 Eigenvalues --- 0.50576 0.51318 0.51778 0.53066 0.53763 Eigenvalues --- 0.54781 0.56742 0.57591 0.58256 0.60529 Eigenvalues --- 0.64957 0.68340 1.28514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.75406723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62650 0.37350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.580661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726957 5.241214 7.313465 2 9 0 -1.081508 8.017217 3.886947 3 9 0 3.942237 9.708323 4.065594 4 8 0 3.113867 5.632782 4.849587 5 1 0 3.282209 5.418407 3.910323 6 7 0 5.206599 7.486682 0.927434 7 7 0 4.349672 6.049029 2.434242 8 7 0 4.957406 7.084170 3.062041 9 7 0 2.067104 7.504715 8.473851 10 7 0 -0.540320 9.410994 15.373953 11 6 0 4.523218 6.339411 1.157367 12 6 0 5.457262 7.928529 2.149193 13 6 0 4.960820 7.154148 4.513292 14 6 0 3.562571 6.916579 5.053935 15 6 0 2.450212 8.030542 4.955531 16 6 0 1.092332 7.559641 4.617187 17 6 0 0.152969 8.435603 4.211336 18 6 0 0.395528 9.854189 4.353839 19 6 0 1.685234 10.264608 4.333265 20 6 0 2.693376 9.394643 4.472611 21 6 0 3.119391 7.537974 6.306973 22 6 0 2.338108 6.871784 7.369182 23 6 0 1.066719 5.465520 8.879432 24 6 0 1.345899 6.720247 9.346062 25 6 0 0.942437 7.281839 10.649983 26 6 0 0.409315 6.470499 11.659550 27 6 0 0.024221 7.012945 12.874885 28 6 0 0.174647 8.386441 13.099306 29 6 0 0.712787 9.206881 12.101828 30 6 0 1.092273 8.653148 10.889213 31 6 0 -0.220668 8.953035 14.357296 32 1 0 4.143873 5.700333 0.373405 33 1 0 5.982974 8.833383 2.414330 34 1 0 0.856067 6.508072 4.713169 35 1 0 -0.443253 10.491876 4.628161 36 1 0 3.765249 8.310248 6.711900 37 1 0 0.508611 4.673547 9.356826 38 1 0 0.301159 5.402501 11.506900 39 1 0 -0.386261 6.377525 13.651177 40 1 0 0.829947 10.270107 12.277838 41 1 0 1.509384 9.282310 10.112212 42 1 0 5.360595 8.120239 4.807235 43 1 0 5.603780 6.364118 4.909147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228259 0.000000 3 F 5.950731 5.303750 0.000000 4 O 2.854389 4.920709 4.232124 0.000000 5 H 3.745875 5.079015 4.343170 0.978015 0.000000 6 N 7.611269 6.969969 4.047511 4.816613 4.108365 7 N 5.598037 5.956663 4.027126 2.744881 1.927687 8 N 5.648618 6.165998 2.987284 2.949658 2.510105 9 N 2.566249 5.587138 5.273020 4.211310 5.162843 10 N 9.354094 11.583903 12.168019 11.763938 12.726637 11 C 6.850011 6.455896 4.488305 4.014733 3.157074 12 C 6.914227 6.766326 3.022508 4.249009 3.759407 13 C 4.685954 6.135710 2.785993 2.416379 2.488796 14 C 3.358840 4.913323 2.985766 1.375219 1.905510 15 C 3.723346 3.689864 2.415176 2.490164 2.933927 16 C 3.612169 2.338420 3.611515 2.802391 3.143263 17 C 4.722791 1.343208 3.999951 4.126752 4.357318 18 C 5.640180 2.402934 3.561391 5.045335 5.310913 19 C 5.841046 3.592329 2.339906 4.874565 5.120046 20 C 5.124001 4.060794 1.350449 3.804013 4.058737 21 C 2.868275 4.871730 3.226651 2.398699 3.203593 22 C 1.742231 5.013158 4.640353 2.912951 3.868764 23 C 1.714200 6.004244 7.031573 4.523101 5.440833 24 C 2.542478 6.113622 6.599463 4.952431 5.915348 25 C 3.988982 7.097591 7.631566 6.409297 7.373597 26 C 4.704868 8.064010 8.979600 7.375091 8.331323 27 C 6.080110 9.111215 10.010970 8.709544 9.670595 28 C 6.765950 9.304935 9.876743 9.180387 10.144140 29 C 6.299482 8.492295 8.675359 8.434119 9.383774 30 C 4.982980 7.359447 7.469770 7.048867 7.997767 31 C 8.196732 10.547276 11.127416 10.608474 11.571646 32 H 7.363199 6.709511 5.453155 4.593657 3.651265 33 H 7.417471 7.262343 2.767092 4.940253 4.603714 34 H 3.020747 2.591209 4.492817 2.425366 2.778146 35 H 6.284117 2.660959 4.490318 6.026021 6.335176 36 H 3.733026 5.617587 2.998146 3.325858 4.055232 37 H 2.445800 6.605164 8.070681 5.293647 6.157277 38 H 4.432134 8.173873 9.336519 7.230779 8.160570 39 H 6.776687 9.925329 11.032385 9.501237 10.452838 40 H 7.123159 8.895855 8.800166 9.049861 9.978371 41 H 4.920446 6.860548 6.531604 6.602169 7.519049 42 H 5.270038 6.508321 2.254725 3.352167 3.524775 43 H 4.698022 6.962090 3.828317 2.595778 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618611 6.149666 0.000000 10 N 15.666268 14.235552 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400822 12 C 1.323162 2.200120 1.340183 7.188469 14.596676 13 C 3.609621 2.432537 1.452941 4.917573 12.381836 14 C 4.478376 2.869662 2.437476 3.778644 11.382381 15 C 4.911111 3.727095 3.281302 3.577966 10.926685 16 C 5.526915 4.202078 4.193250 3.978323 11.036352 17 C 6.101118 5.144523 5.121510 4.764399 11.226577 18 C 6.363312 5.813721 5.491127 5.028787 11.068656 19 C 5.631746 5.336349 4.736909 4.990720 11.295067 20 C 4.746039 4.253398 3.528998 4.469224 11.370853 21 C 5.770486 4.327655 3.756837 2.409102 9.955491 22 C 7.078308 5.392304 5.045521 1.301668 8.877460 23 C 9.190102 7.256634 7.183280 2.307289 7.767119 24 C 9.293315 7.566137 7.257019 1.377054 6.865378 25 C 10.618521 8.979280 8.586961 2.459695 5.389597 26 C 11.799359 10.040436 9.745711 3.737184 4.831677 27 C 13.031617 11.342208 10.983319 4.876916 3.509229 28 C 13.201688 11.689222 11.194524 5.074807 2.595170 29 C 12.166368 10.800980 10.209820 4.230102 3.509806 30 C 10.840911 9.427546 8.869361 2.846606 4.832451 31 C 14.559073 13.095056 12.565345 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147046 33 H 2.151098 3.228110 2.128630 7.336020 14.520289 34 H 5.849495 4.196368 4.458597 4.074633 11.136838 35 H 7.392388 6.893787 6.575128 5.478536 10.800452 36 H 6.017956 4.873707 4.030630 2.576248 9.735539 37 H 10.051839 8.035414 8.076335 3.350232 7.729778 38 H 11.846192 9.955982 9.788988 4.091119 5.632957 39 H 13.942881 12.180172 11.882084 5.839029 3.491938 40 H 12.479352 11.273968 10.588533 4.862949 3.493083 41 H 10.062496 8.801850 8.150189 2.480953 5.648341 42 H 3.934205 3.308017 2.069228 4.966893 12.171375 43 H 4.155952 2.792350 2.085203 5.149383 12.511817 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612674 1.517839 0.000000 15 C 4.645785 4.114400 2.695700 1.577321 0.000000 16 C 5.022976 5.027890 3.891069 2.589664 1.476503 17 C 5.728859 5.713587 4.984851 3.826591 2.448515 18 C 6.293561 5.847202 5.306368 4.376055 2.812374 19 C 5.792033 4.945263 4.520712 3.905517 2.442019 20 C 4.865552 3.897027 3.187911 2.689654 1.467348 21 C 5.470441 4.785949 2.599130 1.467190 1.586449 22 C 6.606418 6.172042 3.887732 2.619482 2.679738 23 C 8.505372 8.404724 6.089226 4.792628 4.887780 24 C 8.791763 8.376047 6.050751 4.834722 4.713082 25 C 10.189206 9.647034 7.336395 6.189853 5.938074 26 C 11.279948 10.865289 8.500152 7.333224 7.179336 27 C 12.569600 12.058055 9.711138 8.584665 8.344885 28 C 12.872851 12.166374 9.906848 8.852487 8.463211 29 C 11.938299 11.099511 8.935624 7.939745 7.447952 30 C 10.575139 9.796231 7.606907 6.570275 6.118841 31 C 14.267922 13.502825 11.268906 10.247565 9.817219 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062019 4.425230 34 H 5.110789 5.455517 4.160092 2.758290 2.217646 35 H 7.345421 6.894353 6.352766 5.386155 3.812804 36 H 5.942352 4.881281 2.756780 2.175372 2.211875 37 H 9.280264 9.329203 7.031030 5.733475 5.866058 38 H 11.216792 10.978747 8.584362 7.387151 7.378718 39 H 13.423848 12.994152 10.615807 9.476098 9.294746 40 H 12.359429 11.379125 9.330675 8.420105 7.826691 41 H 9.896115 8.990447 6.912988 5.949659 5.389197 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904366 3.175876 1.092815 2.119600 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389134 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639093 3.741269 4.074189 3.658806 2.644540 22 C 3.098157 4.146366 4.664831 4.599379 3.857610 23 C 4.748972 5.607802 6.339709 6.639385 6.124058 24 C 4.809484 5.543549 5.970519 6.148640 5.720018 25 C 6.041049 6.588672 6.823308 7.024926 6.759412 26 C 7.158744 7.707349 8.051271 8.348514 8.088241 27 C 8.344418 8.780524 8.989926 9.289324 9.132091 28 C 8.571586 8.888132 8.870528 9.091362 9.043248 29 C 7.673155 7.947838 7.781452 7.900317 7.884348 30 C 6.366637 6.747122 6.681247 6.777083 6.654782 31 C 9.926492 10.166014 10.062850 10.287560 10.314731 32 H 5.547848 6.175657 6.866474 6.523649 5.705730 33 H 5.513018 6.113625 6.001940 4.919480 3.920840 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477890 4.395123 4.393089 3.715359 2.709104 37 H 5.579825 6.384012 7.202897 7.607928 7.135650 38 H 7.262738 7.902336 8.425718 8.775921 8.434520 39 H 9.230201 9.676623 9.956851 10.306502 10.140672 40 H 8.130255 8.300130 7.946790 7.990481 8.072198 41 H 5.773805 6.113683 5.892927 5.864475 5.763641 42 H 4.309113 5.251088 5.278640 4.281500 2.974918 43 H 4.676288 5.872761 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950443 3.765425 2.422061 30 C 5.133200 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727398 6.620205 5.705432 4.229643 32 H 6.295532 7.319425 9.048564 9.453965 10.879265 33 H 5.003085 6.456273 8.792588 8.603296 9.779584 34 H 2.953565 3.063190 4.299888 4.663545 5.987649 35 H 4.923046 5.324869 6.754078 6.299591 6.963247 36 H 1.085130 2.130241 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288236 4.840317 2.737452 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632820 3.404748 41 H 4.484939 3.744548 4.035293 2.679157 2.147676 42 H 2.758849 4.154232 6.485962 6.219221 7.372974 43 H 3.082863 4.119964 6.095537 6.159755 7.451679 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720396 32 H 11.912899 13.228057 13.598474 12.713148 11.340793 33 H 11.050927 12.175547 12.169845 11.034581 9.786474 34 H 6.960834 8.219518 8.620899 7.867425 6.542221 35 H 8.144862 8.962698 8.750712 7.670941 6.703695 36 H 6.255095 7.325344 7.327836 6.258818 4.971149 37 H 2.922573 4.252546 5.282354 5.303568 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736014 9.783832 8.717453 7.449364 43 H 8.518317 9.747073 10.032147 9.150834 7.832914 31 32 33 34 35 31 C 0.000000 32 H 15.005949 0.000000 33 H 13.458601 4.166973 0.000000 34 H 10.007317 5.504150 6.080864 0.000000 35 H 9.852596 7.880581 6.996288 4.191200 0.000000 36 H 8.645970 6.865241 4.864266 3.963093 5.178124 37 H 6.621976 9.745321 9.770933 5.004974 7.557729 38 H 4.582942 11.781760 11.257389 6.905432 8.589118 39 H 2.675683 14.045637 13.147818 9.024877 9.916952 40 H 2.676306 13.174994 11.220814 8.448539 7.758078 41 H 4.595894 10.705861 8.914703 6.105153 5.945642 42 H 11.092688 5.195691 2.573310 4.785259 6.272271 43 H 11.397114 4.810914 3.530604 4.753936 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591429 2.279743 0.000000 39 H 8.314086 4.705930 2.453801 0.000000 40 H 6.590654 6.321158 4.956566 4.303186 0.000000 41 H 4.194753 4.776280 4.296264 4.955353 2.475341 42 H 2.491783 7.491343 8.824370 10.690122 8.997701 43 H 3.227620 6.971415 8.518970 10.597351 9.609570 41 42 43 41 H 0.000000 42 H 6.657704 0.000000 43 H 7.235455 1.775805 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): 0.3258611 0.0643691 0.0619615 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 2863.8724078917 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 = 2863.8382599155 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 2871. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2871. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001316 -0.000000281 -0.000000119 2 9 -0.000000234 -0.000001661 0.000000033 3 9 -0.000001202 0.000001152 0.000000130 4 8 0.000001068 0.000000626 -0.000000134 5 1 0.000001207 0.000000793 -0.000000089 6 7 -0.000000027 0.000002067 -0.000000039 7 7 0.000000942 0.000001432 -0.000000087 8 7 0.000000314 0.000001741 -0.000000007 9 7 0.000000045 -0.000000124 0.000000043 10 7 -0.000000987 -0.000001978 0.000000046 11 6 0.000000678 0.000001616 -0.000000075 12 6 -0.000000263 0.000002099 -0.000000008 13 6 0.000000263 0.000001700 -0.000000075 14 6 0.000000438 0.000000887 0.000000004 15 6 -0.000000285 0.000000262 -0.000000047 16 6 0.000000031 -0.000000487 0.000000032 17 6 -0.000000543 -0.000000968 0.000000065 18 6 -0.000001283 -0.000000913 0.000000103 19 6 -0.000001439 -0.000000053 0.000000132 20 6 -0.000001040 0.000000351 0.000000118 21 6 0.000000001 0.000000598 -0.000000037 22 6 0.000000420 0.000000032 -0.000000028 23 6 0.000001210 -0.000000700 -0.000000107 24 6 0.000000493 -0.000000583 -0.000000036 25 6 0.000000190 -0.000000881 -0.000000011 26 6 0.000000669 -0.000001228 -0.000000089 27 6 0.000000348 -0.000001650 -0.000000046 28 6 -0.000000415 -0.000001464 -0.000000025 29 6 -0.000000854 -0.000001005 -0.000000028 30 6 -0.000000579 -0.000000833 0.000000043 31 6 -0.000000803 -0.000001617 0.000000324 32 1 0.000001037 0.000001446 -0.000000102 33 1 -0.000000724 0.000002380 0.000000059 34 1 0.000000598 -0.000000627 -0.000000037 35 1 -0.000001657 -0.000001342 0.000000123 36 1 -0.000000428 0.000000920 0.000000040 37 1 0.000001652 -0.000001046 -0.000000157 38 1 0.000001254 -0.000001265 -0.000000089 39 1 0.000000712 -0.000001781 -0.000000029 40 1 -0.000001510 -0.000001008 0.000000149 41 1 -0.000000964 -0.000000533 0.000000098 42 1 -0.000000306 0.000001892 0.000000024 43 1 0.000000659 0.000002033 -0.000000067 ------------------------------------------------------------------- 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 0.000000213 RMS 0.000000039 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 25 112 DE= -1.14D-11 DEPred=-8.58D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00162 0.00194 0.00303 0.00909 0.01107 Eigenvalues --- 0.01240 0.01478 0.01516 0.01608 0.01812 Eigenvalues --- 0.01876 0.01942 0.01993 0.02044 0.02101 Eigenvalues --- 0.02127 0.02153 0.02165 0.02168 0.02200 Eigenvalues --- 0.02211 0.02222 0.02254 0.02272 0.02430 Eigenvalues --- 0.02509 0.02534 0.02592 0.02635 0.02830 Eigenvalues --- 0.02996 0.03546 0.04990 0.05317 0.05642 Eigenvalues --- 0.05789 0.06098 0.06611 0.07142 0.07513 Eigenvalues --- 0.07973 0.08430 0.09374 0.10509 0.12420 Eigenvalues --- 0.13100 0.15045 0.15710 0.15889 0.15966 Eigenvalues --- 0.16000 0.16007 0.16016 0.16061 0.16215 Eigenvalues --- 0.16778 0.17733 0.18228 0.20502 0.21090 Eigenvalues --- 0.21987 0.22230 0.22922 0.23008 0.23921 Eigenvalues --- 0.24161 0.24371 0.24691 0.24909 0.25001 Eigenvalues --- 0.25028 0.25574 0.25988 0.26962 0.28520 Eigenvalues --- 0.28898 0.29846 0.30586 0.31480 0.32209 Eigenvalues --- 0.32375 0.33319 0.34406 0.34842 0.34984 Eigenvalues --- 0.35054 0.35206 0.35293 0.35388 0.35427 Eigenvalues --- 0.35454 0.35538 0.35595 0.35765 0.35847 Eigenvalues --- 0.35988 0.36276 0.36837 0.40643 0.41118 Eigenvalues --- 0.42330 0.42557 0.44141 0.45865 0.46431 Eigenvalues --- 0.46659 0.47815 0.48339 0.48851 0.49334 Eigenvalues --- 0.50548 0.51350 0.51699 0.53078 0.53675 Eigenvalues --- 0.54719 0.56730 0.57431 0.58361 0.60536 Eigenvalues --- 0.64938 0.68187 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.47859363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75276 0.24724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.106231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726952 5.241216 7.313465 2 9 0 -1.081497 8.017213 3.886919 3 9 0 3.942248 9.708327 4.065621 4 8 0 3.113867 5.632783 4.849591 5 1 0 3.282216 5.418405 3.910328 6 7 0 5.206572 7.486691 0.927436 7 7 0 4.349683 6.049020 2.434247 8 7 0 4.957404 7.084169 3.062044 9 7 0 2.067105 7.504714 8.473854 10 7 0 -0.540313 9.410990 15.373959 11 6 0 4.523214 6.339408 1.157372 12 6 0 5.457237 7.928540 2.149194 13 6 0 4.960822 7.154147 4.513295 14 6 0 3.562573 6.916578 5.053939 15 6 0 2.450213 8.030544 4.955533 16 6 0 1.092337 7.559642 4.617183 17 6 0 0.152977 8.435601 4.211316 18 6 0 0.395535 9.854188 4.353810 19 6 0 1.685240 10.264610 4.333250 20 6 0 2.693380 9.394644 4.472615 21 6 0 3.119390 7.537974 6.306976 22 6 0 2.338107 6.871785 7.369184 23 6 0 1.066714 5.465522 8.879432 24 6 0 1.345898 6.720247 9.346064 25 6 0 0.942437 7.281839 10.649986 26 6 0 0.409312 6.470499 11.659551 27 6 0 0.024219 7.012943 12.874887 28 6 0 0.174651 8.386438 13.099311 29 6 0 0.712794 9.206878 12.101834 30 6 0 1.092278 8.653147 10.889218 31 6 0 -0.220663 8.953032 14.357302 32 1 0 4.143874 5.700325 0.373411 33 1 0 5.982935 8.833402 2.414329 34 1 0 0.856069 6.508073 4.713171 35 1 0 -0.443252 10.491876 4.628113 36 1 0 3.765249 8.310248 6.711903 37 1 0 0.508605 4.673550 9.356826 38 1 0 0.301152 5.402501 11.506900 39 1 0 -0.386265 6.377523 13.651178 40 1 0 0.829957 10.270104 12.277846 41 1 0 1.509391 9.282309 10.112219 42 1 0 5.360599 8.120237 4.807239 43 1 0 5.603780 6.364115 4.909147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228266 0.000000 3 F 5.950723 5.303755 0.000000 4 O 2.854389 4.920703 4.232125 0.000000 5 H 3.745876 5.079010 4.343177 0.978015 0.000000 6 N 7.611260 6.969921 4.047516 4.816605 4.108357 7 N 5.598038 5.956656 4.027147 2.744882 1.927686 8 N 5.648617 6.165980 2.987291 2.949656 2.510102 9 N 2.566249 5.587157 5.273006 4.211309 5.162844 10 N 9.354094 11.583937 12.168002 11.763937 12.726638 11 C 6.850006 6.455868 4.488323 4.014729 3.157069 12 C 6.914219 6.766283 3.022503 4.249003 3.759400 13 C 4.685955 6.135703 2.785990 2.416378 2.488793 14 C 3.358839 4.913321 2.985764 1.375218 1.905511 15 C 3.723345 3.689863 2.415174 2.490165 2.933932 16 C 3.612170 2.338420 3.611518 2.802389 3.143264 17 C 4.722797 1.343208 3.999954 4.126748 4.357316 18 C 5.640190 2.402933 3.561391 5.045333 5.310911 19 C 5.841053 3.592331 2.339906 4.874567 5.120049 20 C 5.124000 4.060794 1.350449 3.804013 4.058740 21 C 2.868275 4.871735 3.226639 2.398698 3.203593 22 C 1.742231 5.013169 4.640341 2.912950 3.868765 23 C 1.714200 6.004260 7.031562 4.523100 5.440833 24 C 2.542478 6.113643 6.599449 4.952430 5.915348 25 C 3.988982 7.097617 7.631551 6.409296 7.373598 26 C 4.704867 8.064035 8.979585 7.375090 8.331323 27 C 6.080110 9.111243 10.010954 8.709544 9.670595 28 C 6.765950 9.304967 9.876726 9.180386 10.144141 29 C 6.299482 8.492327 8.675341 8.434118 9.383775 30 C 4.982980 7.359477 7.469753 7.048867 7.997768 31 C 8.196733 10.547309 11.127398 10.608474 11.571647 32 H 7.363195 6.709486 5.453178 4.593654 3.651262 33 H 7.417461 7.262292 2.767067 4.940244 4.603706 34 H 3.020743 2.591208 4.492821 2.425365 2.778151 35 H 6.284133 2.660956 4.490318 6.026021 6.335175 36 H 3.733027 5.617593 2.998126 3.325857 4.055232 37 H 2.445800 6.605179 8.070671 5.293646 6.157278 38 H 4.432134 8.173894 9.336506 7.230779 8.160570 39 H 6.776687 9.925356 11.032369 9.501237 10.452838 40 H 7.123159 8.895889 8.800147 9.049860 9.978373 41 H 4.920446 6.860578 6.531587 6.602169 7.519050 42 H 5.270040 6.508318 2.254717 3.352167 3.524773 43 H 4.698025 6.962084 3.828312 2.595778 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173433 6.618615 6.149664 0.000000 10 N 15.666258 14.235556 13.682918 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400820 12 C 1.323162 2.200120 1.340183 7.188459 14.596666 13 C 3.609621 2.432537 1.452941 4.917573 12.381836 14 C 4.478369 2.869666 2.437475 3.778644 11.382380 15 C 4.911096 3.727105 3.281301 3.577967 10.926686 16 C 5.526888 4.202082 4.193242 3.978329 11.036361 17 C 6.101076 5.144520 5.121495 4.764416 11.226603 18 C 6.363267 5.813718 5.491112 5.028811 11.068691 19 C 5.631712 5.336353 4.736900 4.990736 11.295088 20 C 4.746021 4.253408 3.528995 4.469225 11.370855 21 C 5.770477 4.327659 3.756836 2.409102 9.955491 22 C 7.078299 5.392307 5.045520 1.301668 8.877460 23 C 9.190092 7.256636 7.183279 2.307289 7.767119 24 C 9.293306 7.566140 7.257018 1.377054 6.865378 25 C 10.618512 8.979283 8.586960 2.459695 5.389597 26 C 11.799350 10.040438 9.745710 3.737184 4.831677 27 C 13.031608 11.342210 10.983318 4.876916 3.509229 28 C 13.201678 11.689225 11.194523 5.074807 2.595170 29 C 12.166358 10.800985 10.209819 4.230102 3.509806 30 C 10.840901 9.427550 8.869360 2.846606 4.832451 31 C 14.559064 13.095059 12.565344 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147046 33 H 2.151098 3.228110 2.128630 7.336006 14.520275 34 H 5.849475 4.196375 4.458593 4.074633 11.136840 35 H 7.392338 6.893783 6.575114 5.478572 10.800506 36 H 6.017950 4.873711 4.030629 2.576247 9.735538 37 H 10.051830 8.035415 8.076334 3.350232 7.729778 38 H 11.846183 9.955983 9.788987 4.091119 5.632957 39 H 13.942872 12.180174 11.882083 5.839029 3.491938 40 H 12.479342 11.273973 10.588532 4.862949 3.493083 41 H 10.062486 8.801856 8.150188 2.480953 5.648341 42 H 3.934206 3.308017 2.069228 4.966894 12.171376 43 H 4.155957 2.792342 2.085203 5.149386 12.511819 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612667 1.517839 0.000000 15 C 4.645783 4.114382 2.695702 1.577324 0.000000 16 C 5.022965 5.027864 3.891067 2.589663 1.476502 17 C 5.728836 5.713548 4.984846 3.826590 2.448514 18 C 6.293538 5.847160 5.306365 4.376056 2.812374 19 C 5.792021 4.945228 4.520711 3.905520 2.442021 20 C 4.865551 3.897005 3.187911 2.689655 1.467347 21 C 5.470438 4.785939 2.599132 1.467189 1.586449 22 C 6.606415 6.172033 3.887733 2.619481 2.679739 23 C 8.505368 8.404716 6.089227 4.792627 4.887780 24 C 8.791760 8.376038 6.050752 4.834721 4.713082 25 C 10.189202 9.647025 7.336395 6.189852 5.938075 26 C 11.279944 10.865281 8.500153 7.333223 7.179337 27 C 12.569596 12.058046 9.711138 8.584664 8.344886 28 C 12.872848 12.166365 9.906849 8.852486 8.463212 29 C 11.938297 11.099501 8.935624 7.939745 7.447953 30 C 10.575137 9.796221 7.606907 6.570275 6.118843 31 C 14.267920 13.502816 11.268907 10.247565 9.817220 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062008 4.425204 34 H 5.110783 5.455497 4.160091 2.758290 2.217645 35 H 7.345394 6.894309 6.352766 5.386160 3.812807 36 H 5.942351 4.881274 2.756782 2.175371 2.211875 37 H 9.280259 9.329195 7.031031 5.733475 5.866057 38 H 11.216787 10.978740 8.584363 7.387151 7.378717 39 H 13.423845 12.994144 10.615808 9.476097 9.294746 40 H 12.359428 11.379114 9.330675 8.420105 7.826693 41 H 9.896114 8.990436 6.912988 5.949658 5.389199 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904363 3.175884 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783704 2.389137 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639094 3.741274 4.074199 3.658814 2.644540 22 C 3.098161 4.146377 4.664847 4.599390 3.857609 23 C 4.748975 5.607815 6.339727 6.639397 6.124058 24 C 4.809489 5.543566 5.970542 6.148655 5.720018 25 C 6.041056 6.588693 6.823336 7.024943 6.759413 26 C 7.158750 7.707369 8.051298 8.348530 8.088241 27 C 8.344425 8.780546 8.989956 9.289342 9.132091 28 C 8.571594 8.888157 8.870562 9.091382 9.043249 29 C 7.673164 7.947864 7.781487 7.900338 7.884349 30 C 6.366645 6.747146 6.681281 6.777103 6.654784 31 C 9.926501 10.166040 10.062884 10.287581 10.314733 32 H 5.547841 6.175638 6.866454 6.523642 5.705734 33 H 5.512984 6.113577 6.001886 4.919430 3.920804 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326643 36 H 3.477891 4.395129 4.393100 3.715367 2.709102 37 H 5.579828 6.384024 7.202914 7.607939 7.135649 38 H 7.262742 7.902353 8.425741 8.775936 8.434520 39 H 9.230207 9.676644 9.956880 10.306520 10.140673 40 H 8.130265 8.300157 7.946827 7.990504 8.072200 41 H 5.773815 6.113708 5.892962 5.864496 5.763643 42 H 4.309113 5.251086 5.278641 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950443 3.765425 2.422061 30 C 5.133200 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295531 7.319423 9.048560 9.453962 10.879263 33 H 5.003071 6.456261 8.792577 8.603283 9.779571 34 H 2.953562 3.063189 4.299886 4.663544 5.987649 35 H 4.923062 5.324893 6.754106 6.299627 6.963291 36 H 1.085130 2.130241 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211368 2.943407 38 H 6.288236 4.840317 2.737451 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632821 3.404748 41 H 4.484939 3.744548 4.035293 2.679157 2.147676 42 H 2.758851 4.154233 6.485963 6.219222 7.372975 43 H 3.082866 4.119967 6.095539 6.159758 7.451682 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912896 13.228054 13.598473 12.713148 11.340793 33 H 11.050915 12.175534 12.169831 11.034565 9.786458 34 H 6.960833 8.219518 8.620900 7.867427 6.542223 35 H 8.144904 8.962744 8.750763 7.670995 6.703746 36 H 6.255095 7.325344 7.327835 6.258816 4.971148 37 H 2.922572 4.252546 5.282354 5.303568 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613424 9.736015 9.783833 8.717454 7.449365 43 H 8.518320 9.747076 10.032149 9.150836 7.832915 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007319 5.504147 6.080838 0.000000 35 H 9.852650 7.880557 6.996232 4.191200 0.000000 36 H 8.645969 6.865241 4.864254 3.963091 5.178143 37 H 6.621976 9.745316 9.770923 5.004971 7.557756 38 H 4.582942 11.781756 11.257379 6.905430 8.589155 39 H 2.675683 14.045634 13.147807 9.024876 9.916997 40 H 2.676306 13.174995 11.220796 8.448542 7.758135 41 H 4.595894 10.705862 8.914685 6.105156 5.945694 42 H 11.092689 5.195692 2.573310 4.785260 6.272276 43 H 11.397116 4.810909 3.530617 4.753934 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591430 2.279742 0.000000 39 H 8.314086 4.705930 2.453801 0.000000 40 H 6.590652 6.321158 4.956566 4.303187 0.000000 41 H 4.194752 4.776281 4.296264 4.955353 2.475341 42 H 2.491785 7.491344 8.824372 10.690124 8.997701 43 H 3.227624 6.971418 8.518973 10.597354 9.609571 41 42 43 41 H 0.000000 42 H 6.657704 0.000000 43 H 7.235456 1.775805 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): 0.3258610 0.0643691 0.0619615 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 2863.8724583660 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 = 2863.8383103867 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.77D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1989 744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001331 -0.000000283 -0.000000110 2 9 -0.000000231 -0.000001656 0.000000061 3 9 -0.000001157 0.000001164 -0.000000019 4 8 0.000001122 0.000000597 -0.000000051 5 1 0.000001191 0.000000795 -0.000000146 6 7 0.000000129 0.000001892 0.000000103 7 7 0.000000594 0.000001488 -0.000000170 8 7 0.000000299 0.000001824 0.000000045 9 7 0.000000058 -0.000000158 -0.000000033 10 7 -0.000001002 -0.000001935 0.000000168 11 6 0.000000725 0.000001682 -0.000000136 12 6 -0.000000095 0.000002078 -0.000000163 13 6 0.000000172 0.000001673 0.000000075 14 6 0.000000261 0.000001028 -0.000000072 15 6 -0.000000117 0.000000053 0.000000075 16 6 -0.000000086 -0.000000411 -0.000000106 17 6 -0.000000468 -0.000001092 0.000000024 18 6 -0.000001188 -0.000000673 0.000000164 19 6 -0.000001642 -0.000000321 0.000000178 20 6 -0.000001067 0.000000584 0.000000097 21 6 -0.000000009 0.000000597 0.000000043 22 6 0.000000423 0.000000100 -0.000000051 23 6 0.000001223 -0.000000706 -0.000000126 24 6 0.000000488 -0.000000581 -0.000000026 25 6 0.000000200 -0.000000857 -0.000000026 26 6 0.000000632 -0.000001210 -0.000000033 27 6 0.000000354 -0.000001322 0.000000019 28 6 -0.000000446 -0.000001424 0.000000125 29 6 -0.000000948 -0.000001181 0.000000218 30 6 -0.000000585 -0.000000819 0.000000076 31 6 -0.000000680 -0.000001820 -0.000000175 32 1 0.000001028 0.000001453 -0.000000092 33 1 -0.000000677 0.000002344 0.000000074 34 1 0.000000603 -0.000000656 -0.000000082 35 1 -0.000001617 -0.000001378 0.000000238 36 1 -0.000000408 0.000000917 0.000000054 37 1 0.000001634 -0.000001069 -0.000000135 38 1 0.000001239 -0.000001310 -0.000000120 39 1 0.000000709 -0.000001775 -0.000000072 40 1 -0.000001485 -0.000001042 0.000000134 41 1 -0.000000928 -0.000000531 0.000000066 42 1 -0.000000293 0.000001925 0.000000014 43 1 0.000000712 0.000002018 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 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 0.000000385 RMS 0.000000076 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 25 113 DE= -2.46D-11 DEPred=-8.11D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00235 0.00252 0.00934 0.01106 Eigenvalues --- 0.01270 0.01504 0.01518 0.01614 0.01812 Eigenvalues --- 0.01879 0.01946 0.01998 0.02046 0.02101 Eigenvalues --- 0.02126 0.02152 0.02166 0.02190 0.02201 Eigenvalues --- 0.02211 0.02223 0.02257 0.02272 0.02431 Eigenvalues --- 0.02509 0.02544 0.02587 0.02673 0.02829 Eigenvalues --- 0.02986 0.03562 0.05016 0.05403 0.05662 Eigenvalues --- 0.05827 0.06127 0.06638 0.07175 0.07507 Eigenvalues --- 0.07990 0.08445 0.09376 0.10458 0.12489 Eigenvalues --- 0.13077 0.15065 0.15721 0.15883 0.15966 Eigenvalues --- 0.15998 0.16006 0.16015 0.16057 0.16213 Eigenvalues --- 0.16791 0.17740 0.18279 0.20573 0.21099 Eigenvalues --- 0.21994 0.22285 0.22927 0.23030 0.23936 Eigenvalues --- 0.24164 0.24372 0.24677 0.24892 0.24999 Eigenvalues --- 0.25029 0.25583 0.26005 0.26930 0.28485 Eigenvalues --- 0.28912 0.29811 0.30613 0.31424 0.32270 Eigenvalues --- 0.32440 0.33323 0.34401 0.34839 0.34982 Eigenvalues --- 0.35075 0.35210 0.35293 0.35386 0.35427 Eigenvalues --- 0.35462 0.35544 0.35593 0.35770 0.35860 Eigenvalues --- 0.35988 0.36258 0.36885 0.40593 0.41995 Eigenvalues --- 0.42291 0.42559 0.44311 0.45875 0.46610 Eigenvalues --- 0.46661 0.47813 0.48470 0.48896 0.49358 Eigenvalues --- 0.50573 0.51365 0.51758 0.53107 0.53821 Eigenvalues --- 0.54672 0.56743 0.57621 0.58346 0.60540 Eigenvalues --- 0.64985 0.68576 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.86055509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38967 0.61033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000024 0.000004 NO Predicted change in Energy=-2.886285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726970 5.241207 7.313469 2 9 0 -1.081506 8.017237 3.886967 3 9 0 3.942248 9.708319 4.065598 4 8 0 3.113863 5.632781 4.849584 5 1 0 3.282202 5.418408 3.910318 6 7 0 5.206587 7.486680 0.927428 7 7 0 4.349662 6.049027 2.434236 8 7 0 4.957401 7.084164 3.062035 9 7 0 2.067109 7.504712 8.473851 10 7 0 -0.540345 9.410999 15.373940 11 6 0 4.523204 6.339412 1.157362 12 6 0 5.457256 7.928524 2.149187 13 6 0 4.960822 7.154140 4.513286 14 6 0 3.562574 6.916574 5.053933 15 6 0 2.450219 8.030544 4.955537 16 6 0 1.092336 7.559650 4.617198 17 6 0 0.152975 8.435616 4.211352 18 6 0 0.395541 9.854202 4.353855 19 6 0 1.685249 10.264614 4.333277 20 6 0 2.693387 9.394644 4.472619 21 6 0 3.119400 7.537968 6.306975 22 6 0 2.338117 6.871780 7.369184 23 6 0 1.066730 5.465515 8.879435 24 6 0 1.345905 6.720244 9.346062 25 6 0 0.942438 7.281838 10.649981 26 6 0 0.409335 6.470495 11.659556 27 6 0 0.024234 7.012942 12.874888 28 6 0 0.174635 8.386442 13.099298 29 6 0 0.712756 9.206886 12.101813 30 6 0 1.092248 8.653151 10.889200 31 6 0 -0.220687 8.953038 14.357286 32 1 0 4.143855 5.700336 0.373399 33 1 0 5.982972 8.833376 2.414324 34 1 0 0.856066 6.508081 4.713180 35 1 0 -0.443236 10.491892 4.628180 36 1 0 3.765264 8.310238 6.711902 37 1 0 0.508623 4.673542 9.356830 38 1 0 0.301201 5.402493 11.506914 39 1 0 -0.386232 6.377519 13.651186 40 1 0 0.829894 10.270115 12.277814 41 1 0 1.509344 9.282316 10.112193 42 1 0 5.360602 8.120229 4.807230 43 1 0 5.603779 6.364107 4.909137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228269 0.000000 3 F 5.950732 5.303751 0.000000 4 O 2.854388 4.920709 4.232124 0.000000 5 H 3.745875 5.079016 4.343169 0.978015 0.000000 6 N 7.611268 6.969969 4.047511 4.816611 4.108363 7 N 5.598035 5.956666 4.027127 2.744880 1.927685 8 N 5.648616 6.165998 2.987284 2.949657 2.510104 9 N 2.566249 5.587125 5.273019 4.211310 5.162843 10 N 9.354094 11.583867 12.168017 11.763938 12.726636 11 C 6.850010 6.455898 4.488306 4.014732 3.157072 12 C 6.914225 6.766325 3.022507 4.249008 3.759405 13 C 4.685950 6.135709 2.785992 2.416379 2.488795 14 C 3.358838 4.913323 2.985766 1.375219 1.905510 15 C 3.723349 3.689864 2.415176 2.490164 2.933928 16 C 3.612176 2.338420 3.611516 2.802391 3.143264 17 C 4.722800 1.343208 3.999952 4.126752 4.357319 18 C 5.640189 2.402934 3.561391 5.045336 5.310913 19 C 5.841053 3.592329 2.339906 4.874566 5.120046 20 C 5.124005 4.060795 1.350449 3.804013 4.058736 21 C 2.868275 4.871730 3.226651 2.398699 3.203593 22 C 1.742231 5.013155 4.640353 2.912951 3.868764 23 C 1.714200 6.004244 7.031573 4.523100 5.440833 24 C 2.542478 6.113611 6.599462 4.952430 5.915347 25 C 3.988982 7.097571 7.631564 6.409297 7.373596 26 C 4.704868 8.064003 8.979598 7.375090 8.331323 27 C 6.080110 9.111202 10.010968 8.709544 9.670595 28 C 6.765949 9.304905 9.876741 9.180387 10.144139 29 C 6.299482 8.492251 8.675356 8.434119 9.383773 30 C 4.982980 7.359406 7.469767 7.048867 7.997766 31 C 8.196732 10.547242 11.127413 10.608475 11.571646 32 H 7.363199 6.709514 5.453156 4.593656 3.651264 33 H 7.417469 7.262341 2.767089 4.940251 4.603712 34 H 3.020753 2.591209 4.492817 2.425367 2.778149 35 H 6.284128 2.660959 4.490318 6.026021 6.335176 36 H 3.733025 5.617587 2.998146 3.325858 4.055232 37 H 2.445801 6.605165 8.070682 5.293646 6.157277 38 H 4.432134 8.173883 9.336517 7.230778 8.160570 39 H 6.776687 9.925324 11.032383 9.501237 10.452838 40 H 7.123158 8.895799 8.800162 9.049862 9.978370 41 H 4.920445 6.860493 6.531601 6.602170 7.519047 42 H 5.270035 6.508320 2.254723 3.352167 3.524774 43 H 4.698017 6.962090 3.828316 2.595779 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618611 6.149667 0.000000 10 N 15.666267 14.235553 13.682922 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400820 12 C 1.323162 2.200120 1.340183 7.188469 14.596678 13 C 3.609621 2.432537 1.452941 4.917576 12.381843 14 C 4.478376 2.869662 2.437476 3.778645 11.382382 15 C 4.911111 3.727097 3.281302 3.577961 10.926676 16 C 5.526915 4.202081 4.193250 3.978313 11.036332 17 C 6.101118 5.144525 5.121510 4.764388 11.226550 18 C 6.363310 5.813722 5.491126 5.028778 11.068631 19 C 5.631745 5.336350 4.736908 4.990714 11.295050 20 C 4.746038 4.253399 3.528997 4.469220 11.370844 21 C 5.770486 4.327655 3.756836 2.409102 9.955492 22 C 7.078308 5.392304 5.045521 1.301668 8.877460 23 C 9.190101 7.256633 7.183279 2.307289 7.767118 24 C 9.293314 7.566137 7.257020 1.377054 6.865378 25 C 10.618520 8.979280 8.586963 2.459695 5.389597 26 C 11.799357 10.040435 9.745710 3.737183 4.831677 27 C 13.031616 11.342207 10.983319 4.876915 3.509229 28 C 13.201687 11.689222 11.194527 5.074807 2.595170 29 C 12.166368 10.800981 10.209825 4.230103 3.509806 30 C 10.840911 9.427546 8.869365 2.846608 4.832451 31 C 14.559073 13.095056 12.565348 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147042 33 H 2.151098 3.228110 2.128630 7.336020 14.520294 34 H 5.849497 4.196372 4.458599 4.074622 11.136817 35 H 7.392386 6.893788 6.575128 5.478527 10.800422 36 H 6.017956 4.873707 4.030630 2.576251 9.735545 37 H 10.051838 8.035413 8.076334 3.350232 7.729776 38 H 11.846189 9.955980 9.788984 4.091116 5.632957 39 H 13.942879 12.180171 11.882082 5.839028 3.491938 40 H 12.479352 11.273970 10.588540 4.862951 3.493083 41 H 10.062496 8.801852 8.150196 2.480956 5.648341 42 H 3.934205 3.308017 2.069228 4.966897 12.171385 43 H 4.155952 2.792350 2.085203 5.149389 12.511831 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612674 1.517839 0.000000 15 C 4.645786 4.114399 2.695700 1.577322 0.000000 16 C 5.022978 5.027890 3.891069 2.589664 1.476503 17 C 5.728860 5.713586 4.984851 3.826591 2.448515 18 C 6.293562 5.847200 5.306367 4.376055 2.812374 19 C 5.792033 4.945261 4.520711 3.905517 2.442019 20 C 4.865553 3.897026 3.187910 2.689655 1.467348 21 C 5.470441 4.785948 2.599130 1.467190 1.586449 22 C 6.606418 6.172042 3.887732 2.619482 2.679737 23 C 8.505371 8.404723 6.089225 4.792627 4.887780 24 C 8.791762 8.376046 6.050753 4.834722 4.713078 25 C 10.189204 9.647035 7.336398 6.189853 5.938069 26 C 11.279946 10.865287 8.500151 7.333222 7.179334 27 C 12.569598 12.058054 9.711139 8.584664 8.344881 28 C 12.872849 12.166376 9.906854 8.852488 8.463203 29 C 11.938297 11.099515 8.935635 7.939747 7.447940 30 C 10.575138 9.796234 7.606917 6.570277 6.118830 31 C 14.267921 13.502827 11.268913 10.247566 9.817211 32 H 1.080241 3.137399 4.463143 4.870783 5.412417 33 H 3.151307 1.079551 2.875807 4.062018 4.425228 34 H 5.110793 5.455518 4.160093 2.758290 2.217646 35 H 7.345421 6.894351 6.352766 5.386156 3.812805 36 H 5.942352 4.881281 2.756779 2.175372 2.211875 37 H 9.280263 9.329201 7.031029 5.733475 5.866058 38 H 11.216790 10.978743 8.584356 7.387148 7.378718 39 H 13.423847 12.994150 10.615806 9.476096 9.294744 40 H 12.359427 11.379131 9.330690 8.420109 7.826678 41 H 9.896113 8.990452 6.913002 5.949662 5.389182 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904365 3.175876 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639092 3.741268 4.074190 3.658808 2.644541 22 C 3.098154 4.146364 4.664831 4.599380 3.857609 23 C 4.748971 5.607803 6.339712 6.639388 6.124059 24 C 4.809476 5.543540 5.970512 6.148637 5.720015 25 C 6.041036 6.588657 6.823295 7.024918 6.759407 26 C 7.158739 7.707345 8.051269 8.348512 8.088239 27 C 8.344410 8.780514 8.989918 9.289320 9.132087 28 C 8.571568 8.888109 8.870507 9.091348 9.043240 29 C 7.673130 7.947803 7.781420 7.900296 7.884336 30 C 6.366613 6.747089 6.681217 6.777063 6.654771 31 C 9.926474 10.165989 10.062826 10.287545 10.314722 32 H 5.547851 6.175659 6.866475 6.523650 5.705731 33 H 5.513017 6.113623 6.001936 4.919476 3.920837 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477889 4.395123 4.393090 3.715361 2.709105 37 H 5.579825 6.384014 7.202901 7.607932 7.135652 38 H 7.262741 7.902344 8.425727 8.775926 8.434521 39 H 9.230197 9.676620 9.956850 10.306501 10.140671 40 H 8.130224 8.300086 7.946747 7.990453 8.072183 41 H 5.773773 6.113638 5.892883 5.864446 5.763625 42 H 4.309113 5.251087 5.278639 4.281499 2.974917 43 H 4.676288 5.872761 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093773 4.721072 3.028402 2.508344 1.400613 27 C 7.279642 5.973839 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209116 4.270231 2.794428 29 C 6.492870 5.521983 4.950441 3.765425 2.422061 30 C 5.133202 4.137148 3.768399 2.486312 1.400061 31 C 8.829842 7.727399 6.620205 5.705431 4.229643 32 H 6.295532 7.319424 9.048563 9.453963 10.879263 33 H 5.003084 6.456273 8.792587 8.603296 9.779586 34 H 2.953563 3.063186 4.299884 4.663534 5.987634 35 H 4.923048 5.324870 6.754083 6.299585 6.963234 36 H 1.085130 2.130242 4.480261 3.914100 4.953223 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288233 4.840315 2.737454 2.738094 2.162743 39 H 8.220312 6.865124 5.070745 4.653155 3.404466 40 H 6.953948 6.157765 5.889758 4.632820 3.404748 41 H 4.484943 3.744550 4.035291 2.679157 2.147676 42 H 2.758849 4.154232 6.485961 6.219224 7.372978 43 H 3.082862 4.119965 6.095536 6.159759 7.451686 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228055 13.598470 12.713143 11.340789 33 H 11.050925 12.175546 12.169848 11.034587 9.786480 34 H 6.960827 8.219507 8.620879 7.867399 6.542196 35 H 8.144861 8.962690 8.750687 7.670902 6.703659 36 H 6.255094 7.325345 7.327841 6.258828 4.971159 37 H 2.922574 4.252546 5.282352 5.303565 4.304191 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613422 9.736016 9.783840 8.717467 7.449377 43 H 8.518317 9.747076 10.032158 9.150852 7.832930 31 32 33 34 35 31 C 0.000000 32 H 15.005945 0.000000 33 H 13.458605 4.166973 0.000000 34 H 10.007297 5.504154 6.080863 0.000000 35 H 9.852569 7.880582 6.996284 4.191200 0.000000 36 H 8.645976 6.865241 4.864265 3.963091 5.178126 37 H 6.621974 9.745320 9.770932 5.004971 7.557735 38 H 4.582942 11.781760 11.257383 6.905434 8.589130 39 H 2.675683 14.045636 13.147816 9.024871 9.916953 40 H 2.676306 13.174989 11.220823 8.448507 7.758025 41 H 4.595894 10.705856 8.914712 6.105120 5.945590 42 H 11.092697 5.195691 2.573309 4.785259 6.272271 43 H 11.397127 4.810913 3.530604 4.753936 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591423 2.279749 0.000000 39 H 8.314084 4.705932 2.453801 0.000000 40 H 6.590668 6.321154 4.956566 4.303187 0.000000 41 H 4.194770 4.776276 4.296264 4.955353 2.475341 42 H 2.491782 7.491342 8.824364 10.690121 8.997719 43 H 3.227619 6.971414 8.518962 10.597351 9.609594 41 42 43 41 H 0.000000 42 H 6.657722 0.000000 43 H 7.235478 1.775805 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): 0.3258616 0.0643692 0.0619615 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 2863.8727487924 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 = 2863.8386008075 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1773 1312. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001335 -0.000000269 -0.000000105 2 9 -0.000000249 -0.000001655 0.000000036 3 9 -0.000001217 0.000001199 0.000000121 4 8 0.000001039 0.000000636 -0.000000085 5 1 0.000001205 0.000000738 -0.000000146 6 7 -0.000000029 0.000001995 -0.000000049 7 7 0.000000945 0.000001561 -0.000000113 8 7 0.000000337 0.000001752 0.000000119 9 7 0.000000091 -0.000000156 -0.000000001 10 7 -0.000000970 -0.000001980 0.000000119 11 6 0.000000688 0.000001585 -0.000000171 12 6 -0.000000273 0.000002060 0.000000023 13 6 0.000000284 0.000001698 -0.000000122 14 6 0.000000476 0.000000974 0.000000024 15 6 -0.000000445 0.000000168 -0.000000043 16 6 0.000000073 -0.000000468 0.000000013 17 6 -0.000000481 -0.000001018 0.000000055 18 6 -0.000001381 -0.000000940 0.000000116 19 6 -0.000001392 0.000000008 0.000000135 20 6 -0.000000961 0.000000317 0.000000108 21 6 -0.000000047 0.000000619 0.000000019 22 6 0.000000411 0.000000063 -0.000000031 23 6 0.000001155 -0.000000699 -0.000000138 24 6 0.000000533 -0.000000581 -0.000000031 25 6 0.000000189 -0.000000889 -0.000000007 26 6 0.000000619 -0.000001206 -0.000000055 27 6 0.000000340 -0.000001519 -0.000000057 28 6 -0.000000419 -0.000001428 0.000000080 29 6 -0.000000869 -0.000001105 0.000000104 30 6 -0.000000561 -0.000000810 0.000000073 31 6 -0.000000765 -0.000001683 0.000000042 32 1 0.000001036 0.000001440 -0.000000119 33 1 -0.000000715 0.000002387 0.000000060 34 1 0.000000601 -0.000000604 -0.000000047 35 1 -0.000001656 -0.000001333 0.000000134 36 1 -0.000000433 0.000000933 0.000000044 37 1 0.000001644 -0.000001060 -0.000000147 38 1 0.000001206 -0.000001277 -0.000000117 39 1 0.000000679 -0.000001772 -0.000000056 40 1 -0.000001459 -0.000001033 0.000000159 41 1 -0.000000917 -0.000000538 0.000000094 42 1 -0.000000304 0.000001874 0.000000030 43 1 0.000000654 0.000002018 -0.000000068 ------------------------------------------------------------------- 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 0.000000175 RMS 0.000000044 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 25 114 DE= 3.87D-11 DEPred=-2.89D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00218 0.00327 0.00943 0.01108 Eigenvalues --- 0.01248 0.01504 0.01530 0.01630 0.01812 Eigenvalues --- 0.01878 0.01945 0.01999 0.02057 0.02101 Eigenvalues --- 0.02125 0.02152 0.02166 0.02196 0.02201 Eigenvalues --- 0.02212 0.02224 0.02258 0.02272 0.02429 Eigenvalues --- 0.02510 0.02533 0.02595 0.02654 0.02851 Eigenvalues --- 0.03000 0.03564 0.05037 0.05437 0.05656 Eigenvalues --- 0.05822 0.06173 0.06659 0.07248 0.07553 Eigenvalues --- 0.08113 0.08452 0.09391 0.10432 0.12482 Eigenvalues --- 0.13109 0.15156 0.15724 0.15878 0.15965 Eigenvalues --- 0.15999 0.16007 0.16016 0.16055 0.16218 Eigenvalues --- 0.16832 0.17739 0.18223 0.20531 0.21107 Eigenvalues --- 0.21985 0.22276 0.22913 0.23009 0.23927 Eigenvalues --- 0.24155 0.24382 0.24704 0.24911 0.25003 Eigenvalues --- 0.25038 0.25583 0.25989 0.27002 0.28578 Eigenvalues --- 0.28948 0.29824 0.30665 0.31548 0.32289 Eigenvalues --- 0.32373 0.33320 0.34396 0.34843 0.34984 Eigenvalues --- 0.35060 0.35216 0.35293 0.35384 0.35428 Eigenvalues --- 0.35457 0.35547 0.35592 0.35764 0.35861 Eigenvalues --- 0.35988 0.36261 0.36767 0.40633 0.41367 Eigenvalues --- 0.42316 0.42554 0.44189 0.45871 0.46420 Eigenvalues --- 0.46665 0.47817 0.48476 0.48867 0.49300 Eigenvalues --- 0.50521 0.51308 0.51770 0.53031 0.53766 Eigenvalues --- 0.54755 0.56757 0.57617 0.58263 0.60522 Eigenvalues --- 0.64916 0.68404 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.27606762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21230 0.78770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00001 -0.00001 2.98070 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55791 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 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0.00000 -0.00162 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 -3.13890 -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 0.000330 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.688200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726938 5.241226 7.313457 2 9 0 -1.081525 8.017170 3.886930 3 9 0 3.942197 9.708323 4.065548 4 8 0 3.113881 5.632784 4.849596 5 1 0 3.282216 5.418413 3.910330 6 7 0 5.206650 7.486676 0.927444 7 7 0 4.349670 6.049052 2.434249 8 7 0 4.957416 7.084184 3.062050 9 7 0 2.067096 7.504722 8.473850 10 7 0 -0.540276 9.410988 15.373974 11 6 0 4.523242 6.339422 1.157376 12 6 0 5.457306 7.928525 2.149204 13 6 0 4.960817 7.154172 4.513301 14 6 0 3.562567 6.916589 5.053935 15 6 0 2.450196 8.030535 4.955515 16 6 0 1.092321 7.559618 4.617168 17 6 0 0.152947 8.435569 4.211320 18 6 0 0.395491 9.854159 4.353825 19 6 0 1.685192 10.264588 4.333246 20 6 0 2.693345 9.394636 4.472586 21 6 0 3.119370 7.537988 6.306967 22 6 0 2.338093 6.871795 7.369177 23 6 0 1.066706 5.465529 8.879427 24 6 0 1.345891 6.720253 9.346061 25 6 0 0.942438 7.281843 10.649986 26 6 0 0.409262 6.470511 11.659532 27 6 0 0.024179 7.012955 12.874872 28 6 0 0.174669 8.386439 13.099319 29 6 0 0.712861 9.206870 12.101861 30 6 0 1.092335 8.653140 10.889241 31 6 0 -0.220634 8.953030 14.357314 32 1 0 4.143894 5.700346 0.373412 33 1 0 5.983035 8.833368 2.414343 34 1 0 0.856070 6.508045 4.713147 35 1 0 -0.443296 10.491836 4.628155 36 1 0 3.765216 8.310273 6.711894 37 1 0 0.508601 4.673554 9.356821 38 1 0 0.301053 5.402521 11.506863 39 1 0 -0.386344 6.377541 13.651147 40 1 0 0.830069 10.270087 12.277891 41 1 0 1.509485 9.282296 10.112257 42 1 0 5.360577 8.120271 4.807241 43 1 0 5.603783 6.364154 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228233 0.000000 3 F 5.950735 5.303743 0.000000 4 O 2.854389 4.920717 4.232122 0.000000 5 H 3.745872 5.079008 4.343155 0.978015 0.000000 6 N 7.611281 6.970017 4.047500 4.816625 4.108378 7 N 5.598033 5.956648 4.027088 2.744878 1.927687 8 N 5.648623 6.166012 2.987271 2.949662 2.510113 9 N 2.566249 5.587150 5.273044 4.211309 5.162840 10 N 9.354096 11.583948 12.168052 11.763937 12.726635 11 C 6.850014 6.455906 4.488271 4.014739 3.157081 12 C 6.914241 6.766377 3.022517 4.249022 3.759420 13 C 4.685959 6.135716 2.785993 2.416379 2.488802 14 C 3.358841 4.913326 2.985768 1.375219 1.905508 15 C 3.723337 3.689865 2.415178 2.490162 2.933914 16 C 3.612154 2.338420 3.611511 2.802394 3.143250 17 C 4.722767 1.343208 3.999946 4.126757 4.357310 18 C 5.640154 2.402935 3.561390 5.045339 5.310906 19 C 5.841024 3.592326 2.339907 4.874564 5.120035 20 C 5.123993 4.060794 1.350448 3.804013 4.058725 21 C 2.868276 4.871726 3.226664 2.398700 3.203590 22 C 1.742231 5.013154 4.640367 2.912950 3.868761 23 C 1.714200 6.004232 7.031585 4.523100 5.440830 24 C 2.542478 6.113628 6.599483 4.952430 5.915345 25 C 3.988983 7.097609 7.631592 6.409296 7.373595 26 C 4.704868 8.063990 8.979625 7.375092 8.331321 27 C 6.080111 9.111209 10.010997 8.709545 9.670594 28 C 6.765952 9.304971 9.876774 9.180387 10.144138 29 C 6.299485 8.492367 8.675391 8.434117 9.383772 30 C 4.982983 7.359517 7.469800 7.048866 7.997765 31 C 8.196734 10.547317 11.127447 10.608474 11.571645 32 H 7.363198 6.709507 5.453112 4.593661 3.651269 33 H 7.417490 7.262417 2.767136 4.940267 4.603729 34 H 3.020738 2.591209 4.492811 2.425368 2.778129 35 H 6.284081 2.660962 4.490319 6.026021 6.335166 36 H 3.733029 5.617582 2.998168 3.325859 4.055232 37 H 2.445799 6.605147 8.070691 5.293645 6.157274 38 H 4.432135 8.173817 9.336543 7.230783 8.160570 39 H 6.776687 9.925300 11.032411 9.501238 10.452836 40 H 7.123162 8.895957 8.800199 9.049859 9.978369 41 H 4.920449 6.860654 6.531636 6.602168 7.519047 42 H 5.270042 6.508324 2.254733 3.352168 3.524779 43 H 4.698032 6.962096 3.828320 2.595778 2.698477 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173455 6.618602 6.149665 0.000000 10 N 15.666281 14.235542 13.682913 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400825 12 C 1.323162 2.200120 1.340183 7.188482 14.596685 13 C 3.609621 2.432539 1.452941 4.917566 12.381820 14 C 4.478386 2.869652 2.437478 3.778644 11.382379 15 C 4.911128 3.727071 3.281302 3.577978 10.926704 16 C 5.526942 4.202054 4.193255 3.978341 11.036386 17 C 6.101160 5.144504 5.121522 4.764410 11.226613 18 C 6.363358 5.813703 5.491139 5.028790 11.068684 19 C 5.631780 5.336325 4.736914 4.990723 11.295088 20 C 4.746056 4.253370 3.528997 4.469237 11.370877 21 C 5.770497 4.327645 3.756839 2.409102 9.955489 22 C 7.078321 5.392296 5.045523 1.301668 8.877460 23 C 9.190115 7.256629 7.183282 2.307288 7.767122 24 C 9.293329 7.566130 7.257020 1.377054 6.865379 25 C 10.618535 8.979272 8.586961 2.459695 5.389598 26 C 11.799375 10.040433 9.745717 3.737188 4.831677 27 C 13.031633 11.342203 10.983322 4.876919 3.509229 28 C 13.201702 11.689213 11.194521 5.074807 2.595169 29 C 12.166381 10.800968 10.209811 4.230098 3.509806 30 C 10.840924 9.427534 8.869352 2.846601 4.832451 31 C 14.559087 13.095046 12.565340 6.476608 1.159954 32 H 2.151133 2.100236 3.131389 8.554879 16.147048 33 H 2.151098 3.228110 2.128629 7.336041 14.520305 34 H 5.849514 4.196343 4.458599 4.074658 11.136880 35 H 7.392438 6.893770 6.575140 5.478530 10.800476 36 H 6.017965 4.873700 4.030632 2.576241 9.735526 37 H 10.051851 8.035409 8.076338 3.350232 7.729784 38 H 11.846210 9.955984 9.789002 4.091127 5.632956 39 H 13.942897 12.180169 11.882091 5.839033 3.491938 40 H 12.479363 11.273953 10.588517 4.862943 3.493083 41 H 10.062508 8.801836 8.150174 2.480943 5.648341 42 H 3.934204 3.308016 2.069228 4.966884 12.171354 43 H 4.155947 2.792366 2.085204 5.149370 12.511788 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481024 2.536745 0.000000 14 C 4.054528 3.612688 1.517839 0.000000 15 C 4.645777 4.114425 2.695697 1.577318 0.000000 16 C 5.022973 5.027925 3.891071 2.589665 1.476504 17 C 5.728864 5.713636 4.984855 3.826592 2.448516 18 C 6.293568 5.847255 5.306371 4.376054 2.812375 19 C 5.792029 4.945307 4.520711 3.905513 2.442016 20 C 4.865539 3.897058 3.187909 2.689653 1.467349 21 C 5.470439 4.785964 2.599130 1.467191 1.586448 22 C 6.606419 6.172056 3.887730 2.619482 2.679740 23 C 8.505375 8.404738 6.089226 4.792628 4.887779 24 C 8.791766 8.376060 6.050747 4.834722 4.713090 25 C 10.189208 9.647047 7.336387 6.189853 5.938087 26 C 11.279952 10.865307 8.500157 7.333228 7.179341 27 C 12.569603 12.058071 9.711138 8.584668 8.344893 28 C 12.872854 12.166386 9.906836 8.852486 8.463228 29 C 11.938301 11.099518 8.935600 7.939741 7.447977 30 C 10.575142 9.796238 7.606883 6.570271 6.118867 31 C 14.267925 13.502835 11.268892 10.247564 9.817237 32 H 1.080241 3.137398 4.463144 4.870778 5.412399 33 H 3.151306 1.079551 2.875805 4.062038 4.425273 34 H 5.110782 5.455542 4.160093 2.758292 2.217647 35 H 7.345430 6.894408 6.352765 5.386151 3.812802 36 H 5.942351 4.881294 2.756781 2.175374 2.211876 37 H 9.280267 9.329215 7.031030 5.733475 5.866055 38 H 11.216798 10.978771 8.584381 7.387161 7.378715 39 H 13.423852 12.994171 10.615815 9.476103 9.294749 40 H 12.359431 11.379127 9.330641 8.420097 7.826723 41 H 9.896117 8.990450 6.912952 5.949650 5.389232 42 H 4.146573 2.666699 1.086073 2.177739 2.915537 43 H 3.904373 3.175864 1.092815 2.119600 3.567084 16 17 18 19 20 16 C 0.000000 17 C 1.347006 0.000000 18 C 2.412435 1.446214 0.000000 19 C 2.783697 2.389132 1.353589 0.000000 20 C 2.439564 2.727946 2.346359 1.338882 0.000000 21 C 2.639093 3.741263 4.074179 3.658796 2.644540 22 C 3.098161 4.146361 4.664821 4.599370 3.857612 23 C 4.748970 5.607790 6.339691 6.639372 6.124058 24 C 4.809496 5.543553 5.970515 6.148638 5.720027 25 C 6.041069 6.588687 6.823314 7.024931 6.759426 26 C 7.158744 7.707335 8.051250 8.348502 8.088247 27 C 8.344426 8.780520 8.989914 9.289320 9.132101 28 C 8.571616 8.888161 8.870548 9.091378 9.043269 29 C 7.673204 7.947896 7.781502 7.900353 7.884378 30 C 6.366686 6.747178 6.681295 6.777117 6.654812 31 C 9.926525 10.166047 10.062874 10.287580 10.314754 32 H 5.547833 6.175649 6.866467 6.523634 5.705707 33 H 5.513071 6.113697 6.002020 4.919555 3.920898 34 H 1.082050 2.112240 3.396723 3.865667 3.430139 35 H 3.310007 2.181167 1.088784 2.160804 3.326645 36 H 3.477891 4.395117 4.393076 3.715348 2.709105 37 H 5.579821 6.383997 7.202877 7.607912 7.135648 38 H 7.262717 7.902294 8.425672 8.775894 8.434518 39 H 9.230197 9.676603 9.956824 10.306487 10.140677 40 H 8.130320 8.300212 7.946866 7.990535 8.072237 41 H 5.773876 6.113771 5.893009 5.864532 5.763682 42 H 4.309114 5.251089 5.278639 4.281497 2.974916 43 H 4.676290 5.872765 6.294033 5.558815 4.224343 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508346 1.400614 27 C 7.279646 5.973843 4.409645 3.779564 2.421904 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486313 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295526 7.319422 9.048564 9.453965 10.879266 33 H 5.003109 6.456295 8.792607 8.603317 9.779604 34 H 2.953570 3.063201 4.299895 4.663566 5.987677 35 H 4.923029 5.324850 6.754050 6.299576 6.963244 36 H 1.085130 2.130240 4.480260 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737447 2.738096 2.162744 39 H 8.220319 6.865129 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889766 4.632821 3.404748 41 H 4.484927 3.744542 4.035299 2.679158 2.147676 42 H 2.758847 4.154229 6.485960 6.219215 7.372963 43 H 3.082862 4.119961 6.095536 6.159746 7.451664 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719905 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228057 13.598476 12.713151 11.340796 33 H 11.050953 12.175571 12.169863 11.034593 9.786487 34 H 6.960842 8.219533 8.620936 7.867482 6.542277 35 H 8.144825 8.962672 8.750725 7.670993 6.703743 36 H 6.255100 7.325346 7.327825 6.258795 4.971125 37 H 2.922568 4.252546 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736013 9.783815 8.717422 7.449333 43 H 8.518321 9.747070 10.032123 9.150792 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005951 0.000000 33 H 13.458617 4.166973 0.000000 34 H 10.007357 5.504132 6.080904 0.000000 35 H 9.852616 7.880578 6.996370 4.191201 0.000000 36 H 8.645958 6.865236 4.864287 3.963098 5.178103 37 H 6.621981 9.745321 9.770950 5.004977 7.557698 38 H 4.582941 11.781759 11.257422 6.905418 8.589051 39 H 2.675683 14.045636 13.147845 9.024880 9.916908 40 H 2.676306 13.174999 11.220820 8.448609 7.758163 41 H 4.595894 10.705866 8.914710 6.105228 5.945731 42 H 11.092669 5.195689 2.573309 4.785260 6.272267 43 H 11.397087 4.810925 3.530581 4.753937 7.326929 36 37 38 39 40 36 H 0.000000 37 H 5.552198 0.000000 38 H 6.591447 2.279726 0.000000 39 H 8.314093 4.705925 2.453799 0.000000 40 H 6.590621 6.321169 4.956566 4.303186 0.000000 41 H 4.194713 4.776291 4.296265 4.955353 2.475340 42 H 2.491782 7.491342 8.824391 10.690130 8.997657 43 H 3.227620 6.971415 8.518995 10.597359 9.609514 41 42 43 41 H 0.000000 42 H 6.657657 0.000000 43 H 7.235397 1.775806 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): 0.3258603 0.0643689 0.0619615 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 2863.8717517973 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 = 2863.8376038403 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000036 -0.000041 0.000026 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 4.00D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001330 -0.000000132 -0.000000132 2 9 -0.000000224 -0.000001672 0.000000004 3 9 -0.000001193 0.000001188 0.000000247 4 8 0.000000968 0.000000707 -0.000000013 5 1 0.000001279 0.000000560 -0.000000324 6 7 0.000000045 0.000001848 0.000000111 7 7 0.000001041 0.000001445 -0.000000164 8 7 0.000000247 0.000001863 0.000000207 9 7 -0.000000065 -0.000000208 -0.000000135 10 7 -0.000000975 -0.000002040 -0.000000039 11 6 0.000000510 0.000001543 -0.000000187 12 6 -0.000000350 0.000002254 0.000000124 13 6 0.000000307 0.000001547 0.000000011 14 6 0.000000439 0.000001216 -0.000000109 15 6 -0.000000476 0.000000340 -0.000000140 16 6 0.000000160 -0.000000557 0.000000125 17 6 -0.000000582 -0.000000713 0.000000033 18 6 -0.000001307 -0.000001298 0.000000182 19 6 -0.000001224 -0.000000116 0.000000120 20 6 -0.000001256 0.000000530 -0.000000072 21 6 0.000000219 0.000000262 0.000000246 22 6 0.000000471 0.000000193 -0.000000117 23 6 0.000001106 -0.000000701 -0.000000066 24 6 0.000000543 -0.000000610 -0.000000019 25 6 0.000000170 -0.000000942 0.000000046 26 6 0.000000624 -0.000001175 -0.000000036 27 6 0.000000375 -0.000001538 -0.000000148 28 6 -0.000000415 -0.000001510 -0.000000001 29 6 -0.000000857 -0.000001149 -0.000000021 30 6 -0.000000614 -0.000000731 0.000000076 31 6 -0.000000770 -0.000001534 0.000000346 32 1 0.000001052 0.000001451 -0.000000171 33 1 -0.000000739 0.000002465 -0.000000002 34 1 0.000000565 -0.000000631 -0.000000003 35 1 -0.000001652 -0.000001236 0.000000126 36 1 -0.000000359 0.000000943 -0.000000072 37 1 0.000001620 -0.000001083 -0.000000083 38 1 0.000001296 -0.000001343 -0.000000118 39 1 0.000000707 -0.000001807 -0.000000015 40 1 -0.000001499 -0.000000976 0.000000147 41 1 -0.000000938 -0.000000529 0.000000086 42 1 -0.000000292 0.000001885 -0.000000013 43 1 0.000000712 0.000001992 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 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 0.000000377 RMS 0.000000076 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 25 115 DE= 3.05D-11 DEPred=-2.69D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00211 0.00292 0.00938 0.01103 Eigenvalues --- 0.01243 0.01503 0.01519 0.01608 0.01812 Eigenvalues --- 0.01880 0.01945 0.02001 0.02049 0.02101 Eigenvalues --- 0.02126 0.02153 0.02166 0.02178 0.02200 Eigenvalues --- 0.02212 0.02223 0.02255 0.02273 0.02431 Eigenvalues --- 0.02510 0.02534 0.02595 0.02650 0.02821 Eigenvalues --- 0.03018 0.03563 0.04999 0.05380 0.05653 Eigenvalues --- 0.05787 0.06148 0.06614 0.07172 0.07548 Eigenvalues --- 0.08009 0.08409 0.09380 0.10457 0.12430 Eigenvalues --- 0.13096 0.15081 0.15723 0.15887 0.15966 Eigenvalues --- 0.15999 0.16007 0.16016 0.16069 0.16216 Eigenvalues --- 0.16824 0.17741 0.18274 0.20526 0.21101 Eigenvalues --- 0.21987 0.22271 0.22924 0.23009 0.23922 Eigenvalues --- 0.24163 0.24370 0.24708 0.24909 0.25002 Eigenvalues --- 0.25037 0.25605 0.26000 0.27010 0.28635 Eigenvalues --- 0.28923 0.29841 0.30584 0.31542 0.32246 Eigenvalues --- 0.32413 0.33329 0.34413 0.34817 0.34984 Eigenvalues --- 0.35071 0.35215 0.35293 0.35382 0.35427 Eigenvalues --- 0.35454 0.35538 0.35599 0.35767 0.35859 Eigenvalues --- 0.35988 0.36260 0.36850 0.40645 0.41547 Eigenvalues --- 0.42316 0.42555 0.44108 0.45870 0.46536 Eigenvalues --- 0.46672 0.47817 0.48592 0.48867 0.49281 Eigenvalues --- 0.50599 0.51364 0.51729 0.53102 0.53758 Eigenvalues --- 0.54757 0.56746 0.57599 0.58404 0.60532 Eigenvalues --- 0.64947 0.68455 1.28558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.00301184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58111 0.41889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 0.00000 0.00000 0.00001 0.00001 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 -0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73294 R29 2.55791 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.724783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726930 5.241227 7.313456 2 9 0 -1.081505 8.017181 3.886893 3 9 0 3.942225 9.708331 4.065604 4 8 0 3.113875 5.632785 4.849597 5 1 0 3.282227 5.418405 3.910335 6 7 0 5.206599 7.486690 0.927446 7 7 0 4.349696 6.049026 2.434257 8 7 0 4.957412 7.084178 3.062054 9 7 0 2.067096 7.504720 8.473853 10 7 0 -0.540272 9.410982 15.373980 11 6 0 4.523237 6.339408 1.157382 12 6 0 5.457254 7.928544 2.149204 13 6 0 4.960820 7.154162 4.513304 14 6 0 3.562570 6.916586 5.053940 15 6 0 2.450201 8.030540 4.955521 16 6 0 1.092330 7.559626 4.617165 17 6 0 0.152964 8.435578 4.211295 18 6 0 0.395511 9.854167 4.353790 19 6 0 1.685213 10.264598 4.333232 20 6 0 2.693359 9.394641 4.472599 21 6 0 3.119374 7.537984 6.306972 22 6 0 2.338092 6.871793 7.369179 23 6 0 1.066697 5.465531 8.879426 24 6 0 1.345888 6.720253 9.346062 25 6 0 0.942436 7.281841 10.649988 26 6 0 0.409277 6.470506 11.659540 27 6 0 0.024196 7.012948 12.874881 28 6 0 0.174671 8.386436 13.099323 29 6 0 0.712847 9.206870 12.101860 30 6 0 1.092320 8.653142 10.889239 31 6 0 -0.220630 8.953026 14.357319 32 1 0 4.143903 5.700322 0.373421 33 1 0 5.982951 8.833407 2.414339 34 1 0 0.856071 6.508056 4.713152 35 1 0 -0.443281 10.491849 4.628092 36 1 0 3.765222 8.310267 6.711899 37 1 0 0.508587 4.673558 9.356818 38 1 0 0.301082 5.402514 11.506875 39 1 0 -0.386314 6.377532 13.651161 40 1 0 0.830043 10.270089 12.277886 41 1 0 1.509458 9.282300 10.112250 42 1 0 5.360588 8.120256 4.807247 43 1 0 5.603781 6.364137 4.909165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950722 5.303753 0.000000 4 O 2.854389 4.920707 4.232125 0.000000 5 H 3.745874 5.079010 4.343175 0.978015 0.000000 6 N 7.611263 6.969935 4.047514 4.816609 4.108362 7 N 5.598038 5.956654 4.027138 2.744882 1.927688 8 N 5.648620 6.165985 2.987289 2.949658 2.510105 9 N 2.566249 5.587174 5.273013 4.211308 5.162843 10 N 9.354095 11.583989 12.168014 11.763936 12.726638 11 C 6.850007 6.455872 4.488315 4.014732 3.157072 12 C 6.914224 6.766298 3.022506 4.249006 3.759405 13 C 4.685960 6.135706 2.785991 2.416379 2.488795 14 C 3.358841 4.913322 2.985764 1.375219 1.905511 15 C 3.723338 3.689863 2.415175 2.490163 2.933928 16 C 3.612157 2.338420 3.611517 2.802390 3.143261 17 C 4.722779 1.343208 3.999953 4.126750 4.357315 18 C 5.640170 2.402933 3.561391 5.045334 5.310911 19 C 5.841039 3.592330 2.339906 4.874567 5.120048 20 C 5.123992 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871734 3.226642 2.398698 3.203592 22 C 1.742231 5.013170 4.640345 2.912950 3.868764 23 C 1.714200 6.004255 7.031565 4.523100 5.440833 24 C 2.542478 6.113656 6.599455 4.952430 5.915348 25 C 3.988982 7.097642 7.631559 6.409296 7.373597 26 C 4.704868 8.064036 8.979593 7.375090 8.331323 27 C 6.080110 9.111256 10.010964 8.709543 9.670595 28 C 6.765951 9.305009 9.876737 9.180386 10.144141 29 C 6.299484 8.492393 8.675353 8.434117 9.383776 30 C 4.982982 7.359539 7.469764 7.048866 7.997769 31 C 8.196734 10.547357 11.127410 10.608473 11.571648 32 H 7.363194 6.709487 5.453167 4.593656 3.651264 33 H 7.417467 7.262312 2.767079 4.940249 4.603711 34 H 3.020734 2.591208 4.492819 2.425365 2.778145 35 H 6.284109 2.660957 4.490318 6.026021 6.335174 36 H 3.733030 5.617590 2.998131 3.325857 4.055232 37 H 2.445800 6.605171 8.070673 5.293646 6.157277 38 H 4.432134 8.173870 9.336514 7.230780 8.160569 39 H 6.776687 9.925355 11.032378 9.501236 10.452837 40 H 7.123161 8.895975 8.800160 9.049859 9.978374 41 H 4.920448 6.860662 6.531599 6.602169 7.519052 42 H 5.270044 6.508321 2.254721 3.352167 3.524775 43 H 4.698034 6.962086 3.828315 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149663 0.000000 10 N 15.666262 14.235553 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188462 14.596665 13 C 3.609621 2.432537 1.452941 4.917568 12.381823 14 C 4.478371 2.869664 2.437475 3.778643 11.382378 15 C 4.911099 3.727097 3.281300 3.577977 10.926703 16 C 5.526894 4.202075 4.193243 3.978345 11.036394 17 C 6.101088 5.144516 5.121499 4.764430 11.226643 18 C 6.363281 5.813715 5.491117 5.028819 11.068726 19 C 5.631724 5.336349 4.736903 4.990742 11.295112 20 C 4.746026 4.253401 3.528996 4.469233 11.370873 21 C 5.770480 4.327656 3.756836 2.409101 9.955489 22 C 7.078302 5.392305 5.045521 1.301668 8.877460 23 C 9.190096 7.256635 7.183280 2.307289 7.767121 24 C 9.293310 7.566139 7.257018 1.377054 6.865378 25 C 10.618516 8.979281 8.586958 2.459695 5.389598 26 C 11.799355 10.040438 9.745712 3.737187 4.831677 27 C 13.031613 11.342210 10.983318 4.876918 3.509229 28 C 13.201683 11.689223 11.194519 5.074807 2.595170 29 C 12.166362 10.800981 10.209811 4.230099 3.509806 30 C 10.840905 9.427546 8.869352 2.846603 4.832451 31 C 14.559068 13.095057 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147052 33 H 2.151098 3.228110 2.128630 7.336010 14.520273 34 H 5.849477 4.196366 4.458592 4.074653 11.136876 35 H 7.392355 6.893781 6.575119 5.478578 10.800546 36 H 6.017952 4.873709 4.030630 2.576241 9.735528 37 H 10.051833 8.035415 8.076336 3.350232 7.729781 38 H 11.846189 9.955985 9.788994 4.091124 5.632956 39 H 13.942877 12.180174 11.882085 5.839031 3.491938 40 H 12.479345 11.273968 10.588520 4.862945 3.493083 41 H 10.062490 8.801851 8.150178 2.480947 5.648341 42 H 3.934206 3.308017 2.069228 4.966888 12.171359 43 H 4.155956 2.792346 2.085203 5.149376 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645780 4.114388 2.695701 1.577322 0.000000 16 C 5.022963 5.027872 3.891068 2.589664 1.476502 17 C 5.728839 5.713562 4.984848 3.826590 2.448514 18 C 6.293543 5.847176 5.306366 4.376055 2.812374 19 C 5.792022 4.945242 4.520712 3.905519 2.442020 20 C 4.865548 3.897014 3.187911 2.689654 1.467348 21 C 5.470438 4.785943 2.599132 1.467190 1.586450 22 C 6.606415 6.172037 3.887732 2.619482 2.679741 23 C 8.505369 8.404720 6.089228 4.792628 4.887780 24 C 8.791762 8.376041 6.050749 4.834721 4.713089 25 C 10.189205 9.647027 7.336389 6.189851 5.938086 26 C 11.279946 10.865286 8.500154 7.333225 7.179342 27 C 12.569599 12.058050 9.711136 8.584665 8.344894 28 C 12.872851 12.166365 9.906838 8.852485 8.463227 29 C 11.938300 11.099499 8.935606 7.939741 7.447974 30 C 10.575140 9.796219 7.606890 6.570271 6.118863 31 C 14.267923 13.502815 11.268894 10.247563 9.817236 32 H 1.080241 3.137399 4.463142 4.870781 5.412410 33 H 3.151307 1.079551 2.875808 4.062012 4.425214 34 H 5.110778 5.455502 4.160091 2.758291 2.217645 35 H 7.345400 6.894326 6.352766 5.386158 3.812806 36 H 5.942350 4.881277 2.756783 2.175371 2.211875 37 H 9.280261 9.329198 7.031032 5.733476 5.866056 38 H 11.216790 10.978749 8.584373 7.387156 7.378717 39 H 13.423847 12.994150 10.615810 9.476099 9.294751 40 H 12.359431 11.379108 9.330651 8.420099 7.826718 41 H 9.896117 8.990431 6.912964 5.949653 5.389226 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904365 3.175882 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098164 4.146376 4.664842 4.599386 3.857610 23 C 4.748975 5.607810 6.339717 6.639389 6.124056 24 C 4.809502 5.543576 5.970546 6.148657 5.720024 25 C 6.041075 6.588713 6.823350 7.024953 6.759422 26 C 7.158757 7.707370 8.051295 8.348529 8.088246 27 C 8.344438 8.780556 8.989961 9.289347 9.132099 28 C 8.571623 8.888190 8.870589 9.091401 9.043264 29 C 7.673205 7.947916 7.781535 7.900371 7.884371 30 C 6.366686 6.747196 6.681325 6.777133 6.654804 31 C 9.926532 10.166077 10.062917 10.287603 10.314749 32 H 5.547835 6.175637 6.866456 6.523640 5.705728 33 H 5.512997 6.113596 6.001908 4.919452 3.920820 34 H 1.082050 2.112240 3.396721 3.865673 3.430140 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395125 4.393093 3.715360 2.709100 37 H 5.579826 6.384016 7.202902 7.607930 7.135646 38 H 7.262734 7.902334 8.425720 8.775923 8.434518 39 H 9.230212 9.676644 9.956875 10.306517 10.140677 40 H 8.130317 8.300226 7.946893 7.990548 8.072228 41 H 5.773869 6.113778 5.893028 5.864541 5.763671 42 H 4.309114 5.251088 5.278642 4.281503 2.974921 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492864 5.521981 4.950445 3.765426 2.422061 30 C 5.133196 4.137145 3.768403 2.486313 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295529 7.319422 9.048561 9.453964 10.879266 33 H 5.003077 6.456266 8.792582 8.603287 9.779574 34 H 2.953566 3.063197 4.299891 4.663562 5.987673 35 H 4.923054 5.324885 6.754091 6.299627 6.963304 36 H 1.085130 2.130240 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953938 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679158 2.147676 42 H 2.758851 4.154232 6.485963 6.219218 7.372966 43 H 3.082866 4.119965 6.095540 6.159750 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228056 13.598477 12.713155 11.340800 33 H 11.050922 12.175539 12.169830 11.034561 9.786455 34 H 6.960844 8.219535 8.620933 7.867472 6.542267 35 H 8.144895 8.962746 8.750793 7.671050 6.703796 36 H 6.255097 7.325343 7.327827 6.258800 4.971131 37 H 2.922569 4.252545 5.282357 5.303573 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736012 9.783819 8.717431 7.449343 43 H 8.518318 9.747069 10.032129 9.150805 7.832886 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007354 5.504138 6.080846 0.000000 35 H 9.852686 7.880560 6.996255 4.191200 0.000000 36 H 8.645959 6.865240 4.864259 3.963094 5.178132 37 H 6.621979 9.745317 9.770927 5.004974 7.557739 38 H 4.582941 11.781755 11.257391 6.905426 8.589124 39 H 2.675683 14.045635 13.147814 9.024886 9.916986 40 H 2.676306 13.175004 11.220787 8.448596 7.758214 41 H 4.595894 10.705871 8.914678 6.105212 5.945770 42 H 11.092673 5.195692 2.573310 4.785260 6.272276 43 H 11.397093 4.810912 3.530612 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279732 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590629 6.321165 4.956566 4.303187 0.000000 41 H 4.194724 4.776287 4.296265 4.955353 2.475340 42 H 2.491786 7.491345 8.824383 10.690126 8.997670 43 H 3.227626 6.971419 8.518985 10.597354 9.609531 41 42 43 41 H 0.000000 42 H 6.657673 0.000000 43 H 7.235416 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8719464700 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 = 2863.8377985038 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000025 0.000025 -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 3.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3015 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3200 1150. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001266 -0.000000275 -0.000000146 2 9 -0.000000285 -0.000001682 0.000000029 3 9 -0.000001214 0.000001119 0.000000069 4 8 0.000001152 0.000000640 -0.000000077 5 1 0.000001207 0.000000815 -0.000000119 6 7 0.000000096 0.000002043 -0.000000018 7 7 0.000000800 0.000001457 -0.000000079 8 7 0.000000201 0.000001794 -0.000000224 9 7 0.000000050 -0.000000155 -0.000000002 10 7 -0.000000971 -0.000001963 0.000000065 11 6 0.000000657 0.000001563 0.000000024 12 6 -0.000000136 0.000002084 0.000000142 13 6 0.000000144 0.000001690 0.000000040 14 6 0.000000226 0.000000886 -0.000000165 15 6 -0.000000092 0.000000204 0.000000251 16 6 -0.000000104 -0.000000467 -0.000000038 17 6 -0.000000360 -0.000001072 0.000000010 18 6 -0.000001155 -0.000000654 0.000000076 19 6 -0.000001788 -0.000000377 0.000000136 20 6 -0.000000928 0.000000619 0.000000090 21 6 0.000000033 0.000000563 -0.000000024 22 6 0.000000421 0.000000105 -0.000000024 23 6 0.000001276 -0.000000711 -0.000000078 24 6 0.000000432 -0.000000571 -0.000000057 25 6 0.000000184 -0.000000853 -0.000000011 26 6 0.000000671 -0.000001212 -0.000000080 27 6 0.000000344 -0.000001440 -0.000000018 28 6 -0.000000411 -0.000001457 0.000000013 29 6 -0.000000898 -0.000001107 0.000000143 30 6 -0.000000601 -0.000000878 0.000000017 31 6 -0.000000778 -0.000001703 0.000000161 32 1 0.000001042 0.000001444 -0.000000131 33 1 -0.000000710 0.000002375 0.000000024 34 1 0.000000597 -0.000000620 -0.000000077 35 1 -0.000001597 -0.000001355 0.000000217 36 1 -0.000000371 0.000000896 0.000000037 37 1 0.000001637 -0.000001059 -0.000000140 38 1 0.000001230 -0.000001297 -0.000000124 39 1 0.000000677 -0.000001778 -0.000000049 40 1 -0.000001468 -0.000001022 0.000000156 41 1 -0.000000912 -0.000000530 0.000000076 42 1 -0.000000311 0.000001917 0.000000003 43 1 0.000000745 0.000002022 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000038 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 25 116 DE= -1.04D-10 DEPred=-3.72D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00217 0.00284 0.00940 0.01105 Eigenvalues --- 0.01263 0.01511 0.01529 0.01625 0.01813 Eigenvalues --- 0.01879 0.01946 0.02000 0.02050 0.02101 Eigenvalues --- 0.02124 0.02152 0.02166 0.02196 0.02201 Eigenvalues --- 0.02212 0.02222 0.02258 0.02273 0.02434 Eigenvalues --- 0.02511 0.02535 0.02596 0.02647 0.02844 Eigenvalues --- 0.03020 0.03572 0.05051 0.05427 0.05678 Eigenvalues --- 0.05838 0.06171 0.06665 0.07258 0.07563 Eigenvalues --- 0.08027 0.08408 0.09399 0.10465 0.12469 Eigenvalues --- 0.13112 0.15106 0.15732 0.15888 0.15966 Eigenvalues --- 0.16000 0.16007 0.16016 0.16075 0.16218 Eigenvalues --- 0.16811 0.17727 0.18374 0.20553 0.21109 Eigenvalues --- 0.21991 0.22277 0.22931 0.23010 0.23933 Eigenvalues --- 0.24157 0.24382 0.24709 0.24901 0.24998 Eigenvalues --- 0.25033 0.25634 0.26008 0.26988 0.28611 Eigenvalues --- 0.28942 0.29845 0.30643 0.31531 0.32302 Eigenvalues --- 0.32388 0.33329 0.34415 0.34835 0.34983 Eigenvalues --- 0.35069 0.35216 0.35293 0.35385 0.35427 Eigenvalues --- 0.35458 0.35541 0.35600 0.35766 0.35865 Eigenvalues --- 0.35989 0.36260 0.36891 0.40647 0.41770 Eigenvalues --- 0.42323 0.42556 0.44128 0.45875 0.46544 Eigenvalues --- 0.46669 0.47815 0.48521 0.48890 0.49331 Eigenvalues --- 0.50628 0.51375 0.51739 0.53158 0.53802 Eigenvalues --- 0.54733 0.56748 0.57660 0.58377 0.60527 Eigenvalues --- 0.64967 0.68572 1.28579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.24525390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65422 0.34578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.985879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726923 5.241231 7.313454 2 9 0 -1.081511 8.017171 3.886889 3 9 0 3.942213 9.708331 4.065588 4 8 0 3.113877 5.632787 4.849598 5 1 0 3.282227 5.418407 3.910336 6 7 0 5.206618 7.486684 0.927449 7 7 0 4.349696 6.049032 2.434259 8 7 0 4.957415 7.084181 3.062056 9 7 0 2.067092 7.504722 8.473852 10 7 0 -0.540259 9.410980 15.373986 11 6 0 4.523247 6.339409 1.157384 12 6 0 5.457269 7.928541 2.149207 13 6 0 4.960818 7.154169 4.513307 14 6 0 3.562567 6.916589 5.053940 15 6 0 2.450196 8.030539 4.955517 16 6 0 1.092325 7.559622 4.617159 17 6 0 0.152958 8.435571 4.211292 18 6 0 0.395500 9.854162 4.353789 19 6 0 1.685202 10.264594 4.333229 20 6 0 2.693351 9.394640 4.472592 21 6 0 3.119367 7.537988 6.306969 22 6 0 2.338087 6.871796 7.369178 23 6 0 1.066693 5.465533 8.879425 24 6 0 1.345885 6.720255 9.346061 25 6 0 0.942436 7.281842 10.649989 26 6 0 0.409267 6.470509 11.659537 27 6 0 0.024189 7.012950 12.874879 28 6 0 0.174677 8.386435 13.099326 29 6 0 0.712863 9.206868 12.101867 30 6 0 1.092332 8.653140 10.889245 31 6 0 -0.220621 8.953024 14.357324 32 1 0 4.143914 5.700323 0.373422 33 1 0 5.982971 8.833401 2.414343 34 1 0 0.856070 6.508051 4.713143 35 1 0 -0.443292 10.491841 4.628098 36 1 0 3.765213 8.310273 6.711897 37 1 0 0.508584 4.673560 9.356817 38 1 0 0.301061 5.402518 11.506867 39 1 0 -0.386329 6.377534 13.651155 40 1 0 0.830069 10.270085 12.277897 41 1 0 1.509477 9.282298 10.112259 42 1 0 5.360582 8.120265 4.807248 43 1 0 5.603781 6.364147 4.909172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228240 0.000000 3 F 5.950725 5.303750 0.000000 4 O 2.854390 4.920709 4.232124 0.000000 5 H 3.745874 5.079009 4.343171 0.978015 0.000000 6 N 7.611268 6.969955 4.047512 4.816613 4.108366 7 N 5.598037 5.956653 4.027127 2.744881 1.927688 8 N 5.648622 6.165991 2.987285 2.949659 2.510107 9 N 2.566249 5.587176 5.273022 4.211308 5.162843 10 N 9.354096 11.584000 12.168026 11.763937 12.726638 11 C 6.850009 6.455881 4.488306 4.014734 3.157075 12 C 6.914228 6.766316 3.022509 4.249010 3.759408 13 C 4.685961 6.135708 2.785992 2.416379 2.488796 14 C 3.358842 4.913323 2.985765 1.375219 1.905510 15 C 3.723336 3.689864 2.415176 2.490163 2.933925 16 C 3.612154 2.338420 3.611515 2.802390 3.143258 17 C 4.722773 1.343208 3.999951 4.126752 4.357314 18 C 5.640163 2.402934 3.561390 5.045335 5.310910 19 C 5.841032 3.592329 2.339906 4.874565 5.120044 20 C 5.123991 4.060794 1.350449 3.804013 4.058735 21 C 2.868276 4.871733 3.226648 2.398699 3.203592 22 C 1.742231 5.013169 4.640351 2.912950 3.868763 23 C 1.714200 6.004252 7.031570 4.523101 5.440833 24 C 2.542478 6.113657 6.599464 4.952430 5.915348 25 C 3.988983 7.097647 7.631569 6.409296 7.373597 26 C 4.704868 8.064034 8.979603 7.375090 8.331323 27 C 6.080110 9.111256 10.010974 8.709544 9.670595 28 C 6.765951 9.305018 9.876749 9.180386 10.144141 29 C 6.299484 8.492409 8.675365 8.434117 9.383776 30 C 4.982982 7.359554 7.469775 7.048866 7.997769 31 C 8.196734 10.547368 11.127422 10.608473 11.571648 32 H 7.363195 6.709493 5.453155 4.593657 3.651265 33 H 7.417473 7.262336 2.767093 4.940253 4.603715 34 H 3.020734 2.591208 4.492817 2.425365 2.778140 35 H 6.284097 2.660959 4.490319 6.026020 6.335172 36 H 3.733030 5.617589 2.998141 3.325858 4.055232 37 H 2.445799 6.605168 8.070678 5.293646 6.157276 38 H 4.432134 8.173859 9.336522 7.230781 8.160569 39 H 6.776687 9.925350 11.032388 9.501237 10.452837 40 H 7.123161 8.895998 8.800172 9.049859 9.978374 41 H 4.920449 6.860684 6.531611 6.602168 7.519052 42 H 5.270045 6.508321 2.254724 3.352167 3.524776 43 H 4.698035 6.962088 3.828316 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618610 6.149663 0.000000 10 N 15.666268 14.235551 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188467 14.596669 13 C 3.609621 2.432537 1.452941 4.917566 12.381818 14 C 4.478375 2.869661 2.437476 3.778643 11.382378 15 C 4.911107 3.727092 3.281301 3.577979 10.926708 16 C 5.526906 4.202071 4.193246 3.978349 11.036403 17 C 6.101106 5.144515 5.121505 4.764432 11.226652 18 C 6.363302 5.813714 5.491123 5.028818 11.068731 19 C 5.631740 5.336345 4.736907 4.990740 11.295116 20 C 4.746035 4.253396 3.528997 4.469236 11.370880 21 C 5.770485 4.327654 3.756837 2.409101 9.955489 22 C 7.078307 5.392304 5.045521 1.301668 8.877460 23 C 9.190101 7.256634 7.183281 2.307288 7.767121 24 C 9.293316 7.566137 7.257018 1.377054 6.865379 25 C 10.618521 8.979280 8.586958 2.459695 5.389598 26 C 11.799361 10.040437 9.745713 3.737187 4.831677 27 C 13.031619 11.342209 10.983318 4.876918 3.509229 28 C 13.201689 11.689221 11.194518 5.074807 2.595170 29 C 12.166368 10.800979 10.209809 4.230098 3.509806 30 C 10.840911 9.427544 8.869351 2.846602 4.832451 31 C 14.559074 13.095055 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147055 33 H 2.151098 3.228110 2.128630 7.336017 14.520278 34 H 5.849485 4.196360 4.458593 4.074660 11.136889 35 H 7.392378 6.893781 6.575125 5.478570 10.800546 36 H 6.017956 4.873707 4.030631 2.576240 9.735525 37 H 10.051838 8.035414 8.076336 3.350232 7.729783 38 H 11.846195 9.955985 9.788997 4.091125 5.632956 39 H 13.942883 12.180173 11.882086 5.839032 3.491938 40 H 12.479350 11.273965 10.588517 4.862944 3.493083 41 H 10.062495 8.801848 8.150175 2.480945 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171353 43 H 4.155953 2.792350 2.085203 5.149371 12.511785 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612674 1.517839 0.000000 15 C 4.645781 4.114397 2.695700 1.577321 0.000000 16 C 5.022966 5.027884 3.891068 2.589664 1.476503 17 C 5.728847 5.713580 4.984850 3.826591 2.448515 18 C 6.293552 5.847196 5.306367 4.376055 2.812374 19 C 5.792027 4.945259 4.520712 3.905516 2.442019 20 C 4.865549 3.897025 3.187911 2.689654 1.467348 21 C 5.470439 4.785948 2.599132 1.467190 1.586449 22 C 6.606417 6.172042 3.887731 2.619482 2.679741 23 C 8.505372 8.404724 6.089227 4.792628 4.887780 24 C 8.791764 8.376046 6.050747 4.834722 4.713091 25 C 10.189207 9.647032 7.336386 6.189852 5.938089 26 C 11.279949 10.865291 8.500154 7.333226 7.179344 27 C 12.569601 12.058055 9.711135 8.584666 8.344896 28 C 12.872854 12.166369 9.906834 8.852485 8.463231 29 C 11.938303 11.099502 8.935600 7.939740 7.447980 30 C 10.575143 9.796222 7.606884 6.570271 6.118869 31 C 14.267925 13.502819 11.268889 10.247563 9.817241 32 H 1.080241 3.137399 4.463143 4.870781 5.412410 33 H 3.151307 1.079551 2.875807 4.062018 4.425229 34 H 5.110778 5.455510 4.160091 2.758291 2.217646 35 H 7.345411 6.894347 6.352766 5.386155 3.812804 36 H 5.942351 4.881281 2.756782 2.175372 2.211875 37 H 9.280263 9.329203 7.031031 5.733476 5.866056 38 H 11.216792 10.978755 8.584376 7.387158 7.378717 39 H 13.423849 12.994155 10.615810 9.476100 9.294753 40 H 12.359434 11.379111 9.330642 8.420098 7.826726 41 H 9.896120 8.990434 6.912955 5.949651 5.389234 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904366 3.175877 1.092815 2.119600 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741270 4.074190 3.658805 2.644539 22 C 3.098165 4.146374 4.664838 4.599382 3.857611 23 C 4.748976 5.607807 6.339711 6.639385 6.124057 24 C 4.809506 5.543577 5.970543 6.148655 5.720027 25 C 6.041081 6.588716 6.823349 7.024953 6.759427 26 C 7.158758 7.707368 8.051289 8.348525 8.088248 27 C 8.344441 8.780556 8.989957 9.289345 9.132103 28 C 8.571631 8.888197 8.870592 9.091404 9.043270 29 C 7.673217 7.947929 7.781544 7.900377 7.884379 30 C 6.366697 6.747208 6.681333 6.777139 6.654811 31 C 9.926541 10.166085 10.062920 10.287607 10.314756 32 H 5.547836 6.175642 6.866462 6.523642 5.705726 33 H 5.513014 6.113620 6.001936 4.919477 3.920839 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395124 4.393089 3.715357 2.709101 37 H 5.579827 6.384013 7.202896 7.607925 7.135647 38 H 7.262732 7.902326 8.425709 8.775916 8.434519 39 H 9.230213 9.676640 9.956868 10.306513 10.140679 40 H 8.130332 8.300243 7.946907 7.990559 8.072237 41 H 5.773885 6.113796 5.893042 5.864552 5.763681 42 H 4.309114 5.251088 5.278642 4.281502 2.974919 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486313 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295530 7.319423 9.048563 9.453966 10.879269 33 H 5.003085 6.456273 8.792588 8.603294 9.779580 34 H 2.953568 3.063201 4.299896 4.663569 5.987683 35 H 4.923047 5.324876 6.754080 6.299619 6.963297 36 H 1.085130 2.130240 4.480260 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485962 6.219216 7.372963 43 H 3.082865 4.119963 6.095538 6.159747 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713158 11.340803 33 H 11.050930 12.175546 12.169837 11.034566 9.786460 34 H 6.960849 8.219542 8.620945 7.867488 6.542282 35 H 8.144882 8.962735 8.750790 7.671054 6.703799 36 H 6.255098 7.325343 7.327824 6.258794 4.971125 37 H 2.922569 4.252546 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736011 9.783814 8.717423 7.449335 43 H 8.518317 9.747065 10.032121 9.150793 7.832875 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458591 4.166973 0.000000 34 H 10.007366 5.504136 6.080859 0.000000 35 H 9.852684 7.880569 6.996284 4.191200 0.000000 36 H 8.645956 6.865240 4.864266 3.963096 5.178124 37 H 6.621981 9.745319 9.770933 5.004978 7.557727 38 H 4.582941 11.781757 11.257400 6.905427 8.589105 39 H 2.675683 14.045637 13.147822 9.024890 9.916972 40 H 2.676306 13.175007 11.220792 8.448614 7.758225 41 H 4.595894 10.705874 8.914682 6.105230 5.945782 42 H 11.092667 5.195692 2.573310 4.785260 6.272273 43 H 11.397084 4.810914 3.530605 4.753934 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591443 2.279728 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590622 6.321168 4.956566 4.303187 0.000000 41 H 4.194715 4.776290 4.296265 4.955353 2.475340 42 H 2.491785 7.491344 8.824386 10.690126 8.997659 43 H 3.227624 6.971418 8.518988 10.597352 9.609516 41 42 43 41 H 0.000000 42 H 6.657662 0.000000 43 H 7.235402 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716157843 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 = 2863.8374678283 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3420 2683. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001312 -0.000000258 -0.000000140 2 9 -0.000000249 -0.000001672 0.000000035 3 9 -0.000001222 0.000001156 0.000000162 4 8 0.000001094 0.000000663 -0.000000082 5 1 0.000001231 0.000000757 -0.000000153 6 7 -0.000000052 0.000002071 -0.000000046 7 7 0.000001005 0.000001388 -0.000000067 8 7 0.000000185 0.000001756 -0.000000045 9 7 0.000000013 -0.000000163 -0.000000007 10 7 -0.000000975 -0.000001997 -0.000000005 11 6 0.000000640 0.000001627 -0.000000032 12 6 -0.000000192 0.000002081 0.000000085 13 6 0.000000292 0.000001687 -0.000000044 14 6 0.000000321 0.000000780 -0.000000094 15 6 -0.000000267 0.000000435 -0.000000024 16 6 0.000000042 -0.000000538 0.000000051 17 6 -0.000000519 -0.000000895 0.000000057 18 6 -0.000001303 -0.000001031 0.000000146 19 6 -0.000001416 -0.000000041 0.000000131 20 6 -0.000001055 0.000000390 0.000000028 21 6 0.000000097 0.000000486 0.000000062 22 6 0.000000400 0.000000094 -0.000000020 23 6 0.000001218 -0.000000703 -0.000000089 24 6 0.000000494 -0.000000561 -0.000000051 25 6 0.000000184 -0.000000879 0.000000015 26 6 0.000000708 -0.000001205 -0.000000085 27 6 0.000000366 -0.000001604 -0.000000053 28 6 -0.000000398 -0.000001496 -0.000000071 29 6 -0.000000877 -0.000001032 -0.000000016 30 6 -0.000000630 -0.000000854 0.000000020 31 6 -0.000000828 -0.000001582 0.000000396 32 1 0.000001047 0.000001450 -0.000000121 33 1 -0.000000748 0.000002427 0.000000032 34 1 0.000000590 -0.000000625 -0.000000027 35 1 -0.000001651 -0.000001308 0.000000108 36 1 -0.000000374 0.000000920 0.000000018 37 1 0.000001629 -0.000001055 -0.000000138 38 1 0.000001274 -0.000001293 -0.000000097 39 1 0.000000711 -0.000001783 -0.000000016 40 1 -0.000001516 -0.000000999 0.000000154 41 1 -0.000000958 -0.000000526 0.000000086 42 1 -0.000000318 0.000001906 0.000000011 43 1 0.000000695 0.000002030 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 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 0.000000301 RMS 0.000000057 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 25 117 DE= 2.27D-11 DEPred=-7.99D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00198 0.00220 0.00328 0.00926 0.01106 Eigenvalues --- 0.01253 0.01495 0.01515 0.01602 0.01813 Eigenvalues --- 0.01878 0.01944 0.02000 0.02048 0.02101 Eigenvalues --- 0.02126 0.02153 0.02166 0.02174 0.02201 Eigenvalues --- 0.02212 0.02223 0.02256 0.02274 0.02434 Eigenvalues --- 0.02511 0.02536 0.02591 0.02639 0.02804 Eigenvalues --- 0.03024 0.03557 0.05001 0.05325 0.05682 Eigenvalues --- 0.05828 0.06153 0.06561 0.07091 0.07549 Eigenvalues --- 0.08010 0.08402 0.09389 0.10468 0.12427 Eigenvalues --- 0.13108 0.15043 0.15722 0.15890 0.15965 Eigenvalues --- 0.15999 0.16006 0.16016 0.16070 0.16216 Eigenvalues --- 0.16811 0.17710 0.18324 0.20466 0.21098 Eigenvalues --- 0.21990 0.22264 0.22918 0.23008 0.23917 Eigenvalues --- 0.24150 0.24363 0.24708 0.24915 0.25007 Eigenvalues --- 0.25043 0.25611 0.25994 0.26907 0.28653 Eigenvalues --- 0.28882 0.29828 0.30497 0.31473 0.32209 Eigenvalues --- 0.32371 0.33326 0.34402 0.34799 0.34983 Eigenvalues --- 0.35064 0.35215 0.35291 0.35383 0.35427 Eigenvalues --- 0.35452 0.35536 0.35595 0.35766 0.35852 Eigenvalues --- 0.35988 0.36261 0.36835 0.40630 0.41239 Eigenvalues --- 0.42352 0.42556 0.44000 0.45865 0.46476 Eigenvalues --- 0.46663 0.47815 0.48444 0.48823 0.49300 Eigenvalues --- 0.50534 0.51347 0.51679 0.53116 0.53761 Eigenvalues --- 0.54704 0.56740 0.57572 0.58421 0.60512 Eigenvalues --- 0.64907 0.68266 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.65501561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98138072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98070 0.00000 0.00000 0.00001 0.00001 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 0.00000 0.00000 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-2.06352 D59 -0.23611 0.00000 0.00000 -0.00001 -0.00001 -0.23612 D60 -2.57334 0.00000 0.00000 -0.00000 -0.00000 -2.57335 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12893 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46075 -0.00000 0.00000 -0.00001 -0.00001 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00001 -0.00001 -2.49001 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71189 0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 0.00000 0.00000 0.00001 0.00001 2.79404 D74 -0.24744 0.00000 0.00000 0.00001 0.00001 -0.24743 D75 -0.05161 0.00000 0.00000 0.00004 0.00004 -0.05157 D76 3.07313 0.00000 0.00000 0.00004 0.00004 3.07317 D77 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000342 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.035316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726966 5.241208 7.313469 2 9 0 -1.081496 8.017240 3.886950 3 9 0 3.942260 9.708323 4.065623 4 8 0 3.113862 5.632782 4.849584 5 1 0 3.282208 5.418405 3.910321 6 7 0 5.206564 7.486686 0.927428 7 7 0 4.349674 6.049015 2.434240 8 7 0 4.957400 7.084162 3.062036 9 7 0 2.067110 7.504711 8.473853 10 7 0 -0.540342 9.410996 15.373943 11 6 0 4.523202 6.339405 1.157365 12 6 0 5.457233 7.928533 2.149186 13 6 0 4.960823 7.154137 4.513287 14 6 0 3.562575 6.916573 5.053936 15 6 0 2.450221 8.030547 4.955540 16 6 0 1.092340 7.559653 4.617197 17 6 0 0.152982 8.435619 4.211341 18 6 0 0.395549 9.854204 4.353838 19 6 0 1.685257 10.264619 4.333271 20 6 0 2.693393 9.394646 4.472625 21 6 0 3.119402 7.537967 6.306977 22 6 0 2.338117 6.871779 7.369185 23 6 0 1.066726 5.465516 8.879435 24 6 0 1.345904 6.720244 9.346063 25 6 0 0.942437 7.281837 10.649982 26 6 0 0.409338 6.470493 11.659558 27 6 0 0.024239 7.012939 12.874891 28 6 0 0.174636 8.386440 13.099300 29 6 0 0.712752 9.206885 12.101813 30 6 0 1.092244 8.653151 10.889200 31 6 0 -0.220685 8.953035 14.357289 32 1 0 4.143859 5.700324 0.373404 33 1 0 5.982934 8.833393 2.414321 34 1 0 0.856067 6.508086 4.713183 35 1 0 -0.443231 10.491897 4.628150 36 1 0 3.765267 8.310235 6.711905 37 1 0 0.508616 4.673544 9.356829 38 1 0 0.301208 5.402491 11.506917 39 1 0 -0.386224 6.377516 13.651190 40 1 0 0.829888 10.270115 12.277815 41 1 0 1.509337 9.282317 10.112192 42 1 0 5.360605 8.120225 4.807231 43 1 0 5.603780 6.364103 4.909136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228274 0.000000 3 F 5.950726 5.303755 0.000000 4 O 2.854389 4.920705 4.232125 0.000000 5 H 3.745877 5.079016 4.343177 0.978015 0.000000 6 N 7.611260 6.969932 4.047518 4.816604 4.108355 7 N 5.598037 5.956667 4.027149 2.744881 1.927684 8 N 5.648615 6.165986 2.987292 2.949655 2.510100 9 N 2.566249 5.587136 5.273005 4.211310 5.162844 10 N 9.354093 11.583886 12.168000 11.763938 12.726638 11 C 6.850006 6.455882 4.488326 4.014728 3.157067 12 C 6.914218 6.766289 3.022503 4.249001 3.759398 13 C 4.685952 6.135704 2.785990 2.416379 2.488792 14 C 3.358838 4.913321 2.985765 1.375218 1.905511 15 C 3.723350 3.689863 2.415174 2.490165 2.933934 16 C 3.612176 2.338420 3.611518 2.802390 3.143269 17 C 4.722805 1.343208 3.999954 4.126749 4.357321 18 C 5.640197 2.402933 3.561391 5.045334 5.310915 19 C 5.841059 3.592331 2.339906 4.874567 5.120051 20 C 5.124005 4.060794 1.350449 3.804014 4.058742 21 C 2.868275 4.871733 3.226641 2.398699 3.203593 22 C 1.742231 5.013162 4.640343 2.912951 3.868766 23 C 1.714200 6.004253 7.031564 4.523100 5.440834 24 C 2.542478 6.113623 6.599449 4.952430 5.915349 25 C 3.988982 7.097586 7.631550 6.409297 7.373598 26 C 4.704867 8.064022 8.979584 7.375090 8.331323 27 C 6.080109 9.111221 10.010953 8.709544 9.670596 28 C 6.765949 9.304922 9.876725 9.180387 10.144140 29 C 6.299481 8.492265 8.675340 8.434119 9.383775 30 C 4.982979 7.359418 7.469752 7.048867 7.997768 31 C 8.196732 10.547261 11.127397 10.608475 11.571647 32 H 7.363196 6.709504 5.453181 4.593653 3.651260 33 H 7.417459 7.262295 2.767066 4.940243 4.603703 34 H 3.020750 2.591208 4.492821 2.425365 2.778156 35 H 6.284141 2.660956 4.490318 6.026022 6.335179 36 H 3.733025 5.617592 2.998131 3.325857 4.055232 37 H 2.445801 6.605175 8.070673 5.293646 6.157279 38 H 4.432134 8.173903 9.336505 7.230777 8.160570 39 H 6.776687 9.925346 11.032369 9.501237 10.452838 40 H 7.123158 8.895811 8.800145 9.049862 9.978372 41 H 4.920445 6.860502 6.531585 6.602170 7.519049 42 H 5.270037 6.508317 2.254715 3.352167 3.524772 43 H 4.698020 6.962086 3.828312 2.595779 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618615 6.149666 0.000000 10 N 15.666259 14.235557 13.682922 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400819 12 C 1.323162 2.200120 1.340183 7.188461 14.596670 13 C 3.609621 2.432536 1.452941 4.917576 12.381844 14 C 4.478370 2.869667 2.437475 3.778644 11.382382 15 C 4.911099 3.727109 3.281302 3.577961 10.926675 16 C 5.526894 4.202089 4.193245 3.978315 11.036335 17 C 6.101085 5.144530 5.121500 4.764398 11.226564 18 C 6.363277 5.813727 5.491116 5.028793 11.068651 19 C 5.631720 5.336361 4.736903 4.990724 11.295061 20 C 4.746026 4.253414 3.528997 4.469218 11.370842 21 C 5.770479 4.327660 3.756836 2.409102 9.955492 22 C 7.078300 5.392308 5.045521 1.301668 8.877460 23 C 9.190092 7.256635 7.183278 2.307289 7.767118 24 C 9.293306 7.566140 7.257019 1.377054 6.865378 25 C 10.618512 8.979283 8.586962 2.459695 5.389597 26 C 11.799349 10.040437 9.745708 3.737182 4.831678 27 C 13.031608 11.342210 10.983317 4.876915 3.509229 28 C 13.201679 11.689226 11.194526 5.074807 2.595170 29 C 12.166360 10.800986 10.209826 4.230104 3.509806 30 C 10.840903 9.427551 8.869366 2.846609 4.832451 31 C 14.559065 13.095060 12.565348 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147043 33 H 2.151098 3.228110 2.128630 7.336007 14.520281 34 H 5.849480 4.196381 4.458596 4.074620 11.136815 35 H 7.392349 6.893793 6.575118 5.478551 10.800455 36 H 6.017952 4.873711 4.030629 2.576251 9.735545 37 H 10.051829 8.035414 8.076334 3.350232 7.729775 38 H 11.846180 9.955980 9.788981 4.091115 5.632957 39 H 13.942871 12.180173 11.882081 5.839027 3.491938 40 H 12.479344 11.273976 10.588541 4.862952 3.493083 41 H 10.062489 8.801858 8.150197 2.480957 5.648341 42 H 3.934206 3.308017 2.069228 4.966898 12.171387 43 H 4.155956 2.792341 2.085203 5.149391 12.511833 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645788 4.114383 2.695701 1.577324 0.000000 16 C 5.022974 5.027867 3.891067 2.589663 1.476502 17 C 5.728849 5.713553 4.984847 3.826590 2.448514 18 C 6.293550 5.847165 5.306365 4.376056 2.812374 19 C 5.792030 4.945232 4.520711 3.905520 2.442021 20 C 4.865558 3.897008 3.187911 2.689656 1.467347 21 C 5.470440 4.785940 2.599131 1.467189 1.586450 22 C 6.606416 6.172034 3.887733 2.619481 2.679738 23 C 8.505367 8.404716 6.089227 4.792627 4.887780 24 C 8.791760 8.376038 6.050754 4.834721 4.713078 25 C 10.189202 9.647027 7.336400 6.189852 5.938068 26 C 11.279943 10.865279 8.500151 7.333221 7.179334 27 C 12.569596 12.058046 9.711139 8.584663 8.344881 28 C 12.872848 12.166368 9.906855 8.852487 8.463202 29 C 11.938296 11.099507 8.935637 7.939747 7.447939 30 C 10.575137 9.796226 7.606919 6.570278 6.118829 31 C 14.267919 13.502819 11.268914 10.247566 9.817210 32 H 1.080241 3.137399 4.463142 4.870784 5.412422 33 H 3.151307 1.079551 2.875808 4.062008 4.425203 34 H 5.110790 5.455499 4.160091 2.758289 2.217645 35 H 7.345407 6.894315 6.352766 5.386160 3.812807 36 H 5.942352 4.881275 2.756780 2.175371 2.211875 37 H 9.280259 9.329194 7.031030 5.733475 5.866058 38 H 11.216786 10.978735 8.584355 7.387146 7.378718 39 H 13.423844 12.994142 10.615806 9.476095 9.294744 40 H 12.359428 11.379123 9.330693 8.420109 7.826676 41 H 9.896113 8.990444 6.913006 5.949663 5.389180 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904362 3.175884 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783704 2.389137 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639093 3.741273 4.074197 3.658814 2.644541 22 C 3.098156 4.146371 4.664842 4.599387 3.857609 23 C 4.748972 5.607811 6.339723 6.639396 6.124058 24 C 4.809478 5.543550 5.970527 6.148646 5.720014 25 C 6.041039 6.588668 6.823312 7.024928 6.759405 26 C 7.158744 7.707359 8.051288 8.348524 8.088238 27 C 8.344414 8.780529 8.989939 9.289331 9.132086 28 C 8.571571 8.888122 8.870527 9.091359 9.043238 29 C 7.673131 7.947814 7.781437 7.900305 7.884333 30 C 6.366613 6.747099 6.681233 6.777072 6.654768 31 C 9.926477 10.166003 10.062847 10.287556 10.314720 32 H 5.547851 6.175653 6.866469 6.523653 5.705741 33 H 5.512984 6.113579 6.001887 4.919431 3.920804 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181164 1.088785 2.160804 3.326643 36 H 3.477890 4.395128 4.393099 3.715368 2.709103 37 H 5.579827 6.384021 7.202912 7.607939 7.135650 38 H 7.262746 7.902359 8.425746 8.775938 8.434520 39 H 9.230202 9.676636 9.956872 10.306514 10.140670 40 H 8.130224 8.300095 7.946763 7.990461 8.072180 41 H 5.773771 6.113644 5.892896 5.864452 5.763621 42 H 4.309111 5.251085 5.278639 4.281500 2.974917 43 H 4.676287 5.872758 6.294031 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217091 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093773 4.721072 3.028403 2.508344 1.400613 27 C 7.279641 5.973839 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209116 4.270231 2.794428 29 C 6.492871 5.521983 4.950441 3.765425 2.422061 30 C 5.133203 4.137148 3.768399 2.486312 1.400061 31 C 8.829842 7.727399 6.620204 5.705431 4.229643 32 H 6.295533 7.319424 9.048560 9.453962 10.879262 33 H 5.003071 6.456261 8.792576 8.603284 9.779573 34 H 2.953561 3.063183 4.299882 4.663532 5.987632 35 H 4.923060 5.324887 6.754102 6.299609 6.963262 36 H 1.085130 2.130242 4.480261 3.914100 4.953224 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288231 4.840314 2.737454 2.738093 2.162743 39 H 8.220312 6.865123 5.070745 4.653155 3.404466 40 H 6.953949 6.157766 5.889758 4.632821 3.404748 41 H 4.484945 3.744550 4.035290 2.679157 2.147676 42 H 2.758850 4.154234 6.485963 6.219225 7.372980 43 H 3.082864 4.119967 6.095538 6.159762 7.451689 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912895 13.228054 13.598470 12.713145 11.340790 33 H 11.050913 12.175534 12.169835 11.034574 9.786466 34 H 6.960827 8.219507 8.620878 7.867396 6.542192 35 H 8.144892 8.962723 8.750719 7.670931 6.703686 36 H 6.255092 7.325344 7.327841 6.258829 4.971161 37 H 2.922575 4.252547 5.282351 5.303564 4.304190 38 H 1.084260 2.131105 3.384621 3.872556 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613422 9.736016 9.783841 8.717470 7.449380 43 H 8.518318 9.747077 10.032160 9.150856 7.832935 31 32 33 34 35 31 C 0.000000 32 H 15.005946 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007295 5.504156 6.080838 0.000000 35 H 9.852602 7.880573 6.996233 4.191200 0.000000 36 H 8.645976 6.865243 4.864254 3.963089 5.178141 37 H 6.621973 9.745316 9.770922 5.004969 7.557753 38 H 4.582942 11.781757 11.257372 6.905436 8.589161 39 H 2.675683 14.045634 13.147804 9.024872 9.916987 40 H 2.676306 13.174991 11.220809 8.448503 7.758053 41 H 4.595894 10.705857 8.914698 6.105115 5.945614 42 H 11.092699 5.195692 2.573310 4.785258 6.272273 43 H 11.397129 4.810908 3.530617 4.753935 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591421 2.279750 0.000000 39 H 8.314082 4.705932 2.453802 0.000000 40 H 6.590670 6.321153 4.956566 4.303187 0.000000 41 H 4.194773 4.776275 4.296264 4.955353 2.475341 42 H 2.491784 7.491344 8.824363 10.690121 8.997724 43 H 3.227621 6.971417 8.518960 10.597350 9.609599 41 42 43 41 H 0.000000 42 H 6.657727 0.000000 43 H 7.235484 1.775805 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): 0.3258615 0.0643692 0.0619615 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 2863.8728100139 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 = 2863.8386620268 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000025 0.000033 -0.000020 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 3.44D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3142 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001361 -0.000000247 -0.000000089 2 9 -0.000000227 -0.000001648 0.000000054 3 9 -0.000001256 0.000001171 0.000000073 4 8 0.000001039 0.000000620 -0.000000017 5 1 0.000001182 0.000000735 -0.000000201 6 7 -0.000000035 0.000001898 0.000000037 7 7 0.000000872 0.000001596 -0.000000169 8 7 0.000000304 0.000001776 0.000000116 9 7 0.000000087 -0.000000170 -0.000000004 10 7 -0.000000960 -0.000001996 0.000000128 11 6 0.000000695 0.000001600 -0.000000265 12 6 -0.000000168 0.000002085 0.000000033 13 6 0.000000249 0.000001666 -0.000000022 14 6 0.000000516 0.000001081 -0.000000002 15 6 -0.000000366 0.000000051 0.000000123 16 6 0.000000003 -0.000000480 -0.000000059 17 6 -0.000000499 -0.000001036 0.000000006 18 6 -0.000001279 -0.000000781 0.000000094 19 6 -0.000001505 -0.000000293 0.000000190 20 6 -0.000000898 0.000000595 0.000000035 21 6 -0.000000120 0.000000657 0.000000008 22 6 0.000000428 0.000000059 -0.000000085 23 6 0.000001149 -0.000000660 -0.000000109 24 6 0.000000511 -0.000000620 -0.000000010 25 6 0.000000217 -0.000000880 -0.000000027 26 6 0.000000615 -0.000001170 -0.000000025 27 6 0.000000369 -0.000001463 -0.000000081 28 6 -0.000000421 -0.000001428 0.000000129 29 6 -0.000000906 -0.000001174 0.000000145 30 6 -0.000000568 -0.000000820 0.000000075 31 6 -0.000000773 -0.000001673 -0.000000046 32 1 0.000001031 0.000001436 -0.000000127 33 1 -0.000000703 0.000002384 0.000000054 34 1 0.000000589 -0.000000653 -0.000000058 35 1 -0.000001653 -0.000001344 0.000000185 36 1 -0.000000419 0.000000945 0.000000057 37 1 0.000001646 -0.000001077 -0.000000143 38 1 0.000001200 -0.000001303 -0.000000125 39 1 0.000000680 -0.000001773 -0.000000056 40 1 -0.000001459 -0.000001027 0.000000158 41 1 -0.000000914 -0.000000534 0.000000085 42 1 -0.000000293 0.000001886 0.000000026 43 1 0.000000680 0.000002010 -0.000000094 ------------------------------------------------------------------- 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 0.000000205 RMS 0.000000052 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 25 118 DE= 4.82D-11 DEPred=-4.04D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00130 0.00226 0.00312 0.00933 0.01107 Eigenvalues --- 0.01260 0.01506 0.01527 0.01625 0.01813 Eigenvalues --- 0.01877 0.01946 0.02003 0.02052 0.02101 Eigenvalues --- 0.02124 0.02152 0.02167 0.02192 0.02201 Eigenvalues --- 0.02212 0.02223 0.02259 0.02276 0.02436 Eigenvalues --- 0.02513 0.02533 0.02594 0.02643 0.02850 Eigenvalues --- 0.03027 0.03562 0.05011 0.05434 0.05617 Eigenvalues --- 0.05800 0.06192 0.06607 0.07233 0.07569 Eigenvalues --- 0.08067 0.08431 0.09407 0.10472 0.12466 Eigenvalues --- 0.13141 0.15122 0.15732 0.15879 0.15965 Eigenvalues --- 0.15999 0.16007 0.16017 0.16060 0.16216 Eigenvalues --- 0.16821 0.17715 0.18333 0.20502 0.21103 Eigenvalues --- 0.21999 0.22300 0.22912 0.23011 0.23928 Eigenvalues --- 0.24149 0.24390 0.24728 0.24921 0.25005 Eigenvalues --- 0.25057 0.25636 0.25996 0.26929 0.28652 Eigenvalues --- 0.28935 0.29833 0.30665 0.31534 0.32295 Eigenvalues --- 0.32385 0.33323 0.34397 0.34830 0.34984 Eigenvalues --- 0.35063 0.35218 0.35293 0.35382 0.35428 Eigenvalues --- 0.35457 0.35542 0.35597 0.35768 0.35861 Eigenvalues --- 0.35987 0.36260 0.36795 0.40655 0.41488 Eigenvalues --- 0.42333 0.42554 0.44159 0.45870 0.46475 Eigenvalues --- 0.46665 0.47818 0.48462 0.48917 0.49326 Eigenvalues --- 0.50530 0.51329 0.51754 0.53065 0.53812 Eigenvalues --- 0.54759 0.56767 0.57610 0.58389 0.60501 Eigenvalues --- 0.64905 0.68421 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.81992907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51942 0.48058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 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0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000032 0.000004 NO Predicted change in Energy=-2.739125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726943 5.241220 7.313461 2 9 0 -1.081500 8.017203 3.886911 3 9 0 3.942240 9.708329 4.065614 4 8 0 3.113870 5.632784 4.849592 5 1 0 3.282220 5.418404 3.910330 6 7 0 5.206580 7.486690 0.927439 7 7 0 4.349690 6.049020 2.434251 8 7 0 4.957407 7.084172 3.062047 9 7 0 2.067102 7.504716 8.473854 10 7 0 -0.540299 9.410987 15.373966 11 6 0 4.523223 6.339406 1.157376 12 6 0 5.457241 7.928542 2.149197 13 6 0 4.960821 7.154152 4.513298 14 6 0 3.562572 6.916581 5.053939 15 6 0 2.450209 8.030543 4.955529 16 6 0 1.092334 7.559637 4.617176 17 6 0 0.152973 8.435594 4.211310 18 6 0 0.395527 9.854182 4.353806 19 6 0 1.685232 10.264606 4.333246 20 6 0 2.693373 9.394643 4.472610 21 6 0 3.119385 7.537977 6.306974 22 6 0 2.338102 6.871788 7.369182 23 6 0 1.066707 5.465525 8.879430 24 6 0 1.345894 6.720249 9.346063 25 6 0 0.942437 7.281840 10.649986 26 6 0 0.409301 6.470501 11.659548 27 6 0 0.024213 7.012945 12.874885 28 6 0 0.174658 8.386437 13.099315 29 6 0 0.712811 9.206876 12.101842 30 6 0 1.092291 8.653145 10.889224 31 6 0 -0.220652 8.953030 14.357308 32 1 0 4.143887 5.700321 0.373415 33 1 0 5.982937 8.833406 2.414332 34 1 0 0.856070 6.508068 4.713163 35 1 0 -0.443261 10.491868 4.628111 36 1 0 3.765240 8.310254 6.711902 37 1 0 0.508596 4.673553 9.356822 38 1 0 0.301130 5.402505 11.506892 39 1 0 -0.386280 6.377526 13.651172 40 1 0 0.829984 10.270099 12.277859 41 1 0 1.509412 9.282306 10.112228 42 1 0 5.360595 8.120243 4.807241 43 1 0 5.603781 6.364123 4.909153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228257 0.000000 3 F 5.950723 5.303754 0.000000 4 O 2.854389 4.920705 4.232125 0.000000 5 H 3.745875 5.079011 4.343177 0.978015 0.000000 6 N 7.611261 6.969926 4.047515 4.816606 4.108358 7 N 5.598038 5.956659 4.027146 2.744882 1.927687 8 N 5.648618 6.165982 2.987291 2.949657 2.510103 9 N 2.566249 5.587162 5.273009 4.211309 5.162844 10 N 9.354095 11.583953 12.168007 11.763937 12.726638 11 C 6.850006 6.455872 4.488321 4.014730 3.157070 12 C 6.914220 6.766287 3.022503 4.249003 3.759401 13 C 4.685957 6.135704 2.785991 2.416379 2.488793 14 C 3.358840 4.913321 2.985765 1.375218 1.905511 15 C 3.723343 3.689863 2.415175 2.490164 2.933931 16 C 3.612165 2.338420 3.611518 2.802389 3.143264 17 C 4.722790 1.343208 3.999954 4.126749 4.357317 18 C 5.640181 2.402933 3.561391 5.045334 5.310912 19 C 5.841047 3.592330 2.339906 4.874566 5.120049 20 C 5.123997 4.060794 1.350449 3.804013 4.058741 21 C 2.868275 4.871734 3.226641 2.398698 3.203593 22 C 1.742231 5.013169 4.640343 2.912950 3.868765 23 C 1.714200 6.004256 7.031564 4.523101 5.440833 24 C 2.542478 6.113646 6.599452 4.952430 5.915348 25 C 3.988982 7.097624 7.631555 6.409296 7.373598 26 C 4.704868 8.064035 8.979589 7.375090 8.331323 27 C 6.080110 9.111247 10.010959 8.709544 9.670596 28 C 6.765950 9.304980 9.876731 9.180386 10.144141 29 C 6.299483 8.492348 8.675346 8.434118 9.383776 30 C 4.982981 7.359496 7.469758 7.048866 7.997769 31 C 8.196733 10.547324 11.127404 10.608474 11.571648 32 H 7.363195 6.709490 5.453175 4.593655 3.651262 33 H 7.417462 7.262295 2.767068 4.940245 4.603706 34 H 3.020740 2.591208 4.492820 2.425364 2.778149 35 H 6.284122 2.660957 4.490318 6.026021 6.335176 36 H 3.733028 5.617592 2.998130 3.325857 4.055232 37 H 2.445800 6.605174 8.070672 5.293646 6.157278 38 H 4.432134 8.173886 9.336509 7.230779 8.160570 39 H 6.776687 9.925355 11.032373 9.501237 10.452838 40 H 7.123160 8.895916 8.800153 9.049860 9.978374 41 H 4.920447 6.860604 6.531592 6.602169 7.519051 42 H 5.270042 6.508319 2.254719 3.352167 3.524773 43 H 4.698029 6.962085 3.828314 2.595778 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618615 6.149664 0.000000 10 N 15.666260 14.235556 13.682916 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188459 14.596666 13 C 3.609621 2.432537 1.452941 4.917572 12.381832 14 C 4.478369 2.869666 2.437475 3.778644 11.382380 15 C 4.911096 3.727104 3.281301 3.577971 10.926692 16 C 5.526889 4.202082 4.193242 3.978335 11.036372 17 C 6.101080 5.144522 5.121497 4.764421 11.226616 18 C 6.363273 5.813721 5.491115 5.028812 11.068701 19 C 5.631717 5.336356 4.736902 4.990736 11.295094 20 C 4.746023 4.253409 3.528996 4.469228 11.370861 21 C 5.770478 4.327659 3.756836 2.409102 9.955491 22 C 7.078300 5.392308 5.045521 1.301668 8.877460 23 C 9.190093 7.256636 7.183279 2.307289 7.767120 24 C 9.293307 7.566140 7.257018 1.377054 6.865378 25 C 10.618513 8.979283 8.586960 2.459695 5.389598 26 C 11.799351 10.040439 9.745710 3.737185 4.831677 27 C 13.031609 11.342211 10.983318 4.876916 3.509229 28 C 13.201680 11.689226 11.194522 5.074807 2.595170 29 C 12.166359 10.800985 10.209817 4.230101 3.509806 30 C 10.840902 9.427550 8.869357 2.846605 4.832451 31 C 14.559065 13.095060 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147049 33 H 2.151098 3.228110 2.128630 7.336006 14.520273 34 H 5.849474 4.196373 4.458592 4.074641 11.136854 35 H 7.392345 6.893787 6.575117 5.478571 10.800515 36 H 6.017951 4.873711 4.030630 2.576245 9.735535 37 H 10.051830 8.035415 8.076335 3.350232 7.729779 38 H 11.846184 9.955984 9.788989 4.091120 5.632957 39 H 13.942873 12.180175 11.882083 5.839030 3.491938 40 H 12.479343 11.273973 10.588528 4.862948 3.493083 41 H 10.062487 8.801855 8.150185 2.480951 5.648341 42 H 3.934206 3.308017 2.069228 4.966892 12.171370 43 H 4.155957 2.792342 2.085203 5.149382 12.511811 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612667 1.517839 0.000000 15 C 4.645783 4.114383 2.695701 1.577323 0.000000 16 C 5.022966 5.027865 3.891067 2.589663 1.476502 17 C 5.728840 5.713552 4.984847 3.826590 2.448514 18 C 6.293543 5.847165 5.306365 4.376056 2.812374 19 C 5.792024 4.945232 4.520712 3.905519 2.442021 20 C 4.865553 3.897007 3.187911 2.689655 1.467348 21 C 5.470439 4.785940 2.599132 1.467190 1.586450 22 C 6.606416 6.172034 3.887733 2.619482 2.679740 23 C 8.505368 8.404717 6.089228 4.792628 4.887780 24 C 8.791761 8.376038 6.050751 4.834721 4.713085 25 C 10.189204 9.647025 7.336393 6.189852 5.938079 26 C 11.279945 10.865282 8.500153 7.333223 7.179339 27 C 12.569598 12.058047 9.711137 8.584665 8.344889 28 C 12.872850 12.166364 9.906845 8.852486 8.463217 29 C 11.938299 11.099500 8.935619 7.939744 7.447960 30 C 10.575139 9.796219 7.606902 6.570274 6.118849 31 C 14.267922 13.502815 11.268902 10.247564 9.817226 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062008 4.425205 34 H 5.110781 5.455496 4.160090 2.758290 2.217645 35 H 7.345400 6.894315 6.352766 5.386159 3.812806 36 H 5.942352 4.881275 2.756782 2.175371 2.211875 37 H 9.280260 9.329196 7.031032 5.733475 5.866057 38 H 11.216788 10.978742 8.584366 7.387152 7.378718 39 H 13.423846 12.994146 10.615809 9.476098 9.294748 40 H 12.359430 11.379112 9.330667 8.420103 7.826701 41 H 9.896116 8.990434 6.912980 5.949656 5.389208 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904363 3.175884 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346356 1.338883 0.000000 21 C 2.639095 3.741273 4.074196 3.658812 2.644539 22 C 3.098162 4.146376 4.664844 4.599388 3.857609 23 C 4.748975 5.607812 6.339721 6.639393 6.124057 24 C 4.809494 5.543569 5.970541 6.148654 5.720020 25 C 6.041063 6.588699 6.823339 7.024945 6.759416 26 C 7.158753 7.707369 8.051295 8.348528 8.088243 27 C 8.344430 8.780549 8.989955 9.289342 9.132094 28 C 8.571604 8.888167 8.870568 9.091386 9.043254 29 C 7.673178 7.947880 7.781500 7.900347 7.884356 30 C 6.366659 6.747161 6.681292 6.777111 6.654790 31 C 9.926512 10.166052 10.062893 10.287587 10.314738 32 H 5.547841 6.175642 6.866460 6.523646 5.705735 33 H 5.512985 6.113580 6.001890 4.919435 3.920806 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477891 4.395127 4.393097 3.715364 2.709101 37 H 5.579827 6.384020 7.202907 7.607934 7.135648 38 H 7.262740 7.902347 8.425733 8.775930 8.434519 39 H 9.230210 9.676644 9.956877 10.306517 10.140674 40 H 8.130282 8.300178 7.946846 7.990516 8.072209 41 H 5.773832 6.113729 5.892980 5.864508 5.763652 42 H 4.309113 5.251087 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950443 3.765425 2.422061 30 C 5.133198 4.137146 3.768401 2.486312 1.400061 31 C 8.829841 7.727399 6.620206 5.705432 4.229643 32 H 6.295531 7.319423 9.048561 9.453964 10.879265 33 H 5.003072 6.456261 8.792578 8.603283 9.779571 34 H 2.953564 3.063193 4.299889 4.663551 5.987659 35 H 4.923058 5.324888 6.754097 6.299623 6.963291 36 H 1.085130 2.130241 4.480261 3.914097 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288238 4.840318 2.737451 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953942 6.157763 5.889761 4.632821 3.404748 41 H 4.484936 3.744547 4.035294 2.679157 2.147676 42 H 2.758851 4.154233 6.485964 6.219221 7.372972 43 H 3.082866 4.119967 6.095540 6.159756 7.451677 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598475 12.713152 11.340796 33 H 11.050916 12.175535 12.169829 11.034562 9.786456 34 H 6.960839 8.219525 8.620913 7.867444 6.542239 35 H 8.144898 8.962741 8.750769 7.671008 6.703757 36 H 6.255095 7.325344 7.327832 6.258811 4.971142 37 H 2.922572 4.252546 5.282355 5.303570 4.304196 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613424 9.736014 9.783828 8.717447 7.449358 43 H 8.518319 9.747073 10.032142 9.150825 7.832906 31 32 33 34 35 31 C 0.000000 32 H 15.005952 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007332 5.504145 6.080837 0.000000 35 H 9.852657 7.880564 6.996237 4.191200 0.000000 36 H 8.645966 6.865242 4.864255 3.963093 5.178137 37 H 6.621977 9.745317 9.770923 5.004973 7.557746 38 H 4.582942 11.781756 11.257382 6.905431 8.589142 39 H 2.675683 14.045635 13.147808 9.024882 9.916990 40 H 2.676306 13.175000 11.220792 8.448561 7.758156 41 H 4.595894 10.705866 8.914682 6.105175 5.945714 42 H 11.092684 5.195692 2.573310 4.785259 6.272275 43 H 11.397108 4.810909 3.530616 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591433 2.279739 0.000000 39 H 8.314086 4.705929 2.453801 0.000000 40 H 6.590645 6.321160 4.956566 4.303187 0.000000 41 H 4.194743 4.776282 4.296264 4.955353 2.475341 42 H 2.491786 7.491345 8.824376 10.690124 8.997691 43 H 3.227625 6.971419 8.518976 10.597353 9.609558 41 42 43 41 H 0.000000 42 H 6.657694 0.000000 43 H 7.235443 1.775805 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): 0.3258608 0.0643691 0.0619615 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 2863.8722745778 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 = 2863.8381266024 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000012 -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 4.22D-15 for 362. 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 3.77D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2820 1254. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001319 -0.000000264 -0.000000117 2 9 -0.000000250 -0.000001677 0.000000020 3 9 -0.000001201 0.000001147 0.000000094 4 8 0.000001133 0.000000629 -0.000000081 5 1 0.000001201 0.000000796 -0.000000120 6 7 0.000000048 0.000001998 0.000000015 7 7 0.000000818 0.000001456 -0.000000102 8 7 0.000000257 0.000001767 -0.000000048 9 7 0.000000044 -0.000000136 -0.000000019 10 7 -0.000000990 -0.000001944 0.000000130 11 6 0.000000685 0.000001618 -0.000000082 12 6 -0.000000170 0.000002113 -0.000000005 13 6 0.000000219 0.000001688 -0.000000013 14 6 0.000000333 0.000000891 -0.000000022 15 6 -0.000000237 0.000000252 -0.000000003 16 6 0.000000001 -0.000000470 -0.000000005 17 6 -0.000000476 -0.000000988 0.000000077 18 6 -0.000001256 -0.000000864 0.000000139 19 6 -0.000001538 -0.000000130 0.000000138 20 6 -0.000001036 0.000000422 0.000000097 21 6 0.000000028 0.000000564 -0.000000014 22 6 0.000000402 0.000000066 -0.000000043 23 6 0.000001210 -0.000000717 -0.000000121 24 6 0.000000502 -0.000000582 -0.000000036 25 6 0.000000181 -0.000000868 -0.000000011 26 6 0.000000623 -0.000001219 -0.000000054 27 6 0.000000337 -0.000001441 -0.000000006 28 6 -0.000000426 -0.000001435 0.000000077 29 6 -0.000000899 -0.000001115 0.000000134 30 6 -0.000000572 -0.000000809 0.000000071 31 6 -0.000000727 -0.000001764 -0.000000014 32 1 0.000001037 0.000001448 -0.000000103 33 1 -0.000000711 0.000002373 0.000000054 34 1 0.000000599 -0.000000624 -0.000000052 35 1 -0.000001640 -0.000001349 0.000000151 36 1 -0.000000409 0.000000908 0.000000034 37 1 0.000001644 -0.000001062 -0.000000141 38 1 0.000001250 -0.000001295 -0.000000108 39 1 0.000000714 -0.000001778 -0.000000058 40 1 -0.000001491 -0.000001031 0.000000137 41 1 -0.000000940 -0.000000531 0.000000080 42 1 -0.000000302 0.000001919 0.000000016 43 1 0.000000686 0.000002036 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 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 0.000000079 RMS 0.000000015 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 25 119 DE= -3.55D-11 DEPred=-2.74D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00148 0.00226 0.00315 0.00943 0.01107 Eigenvalues --- 0.01258 0.01508 0.01523 0.01620 0.01813 Eigenvalues --- 0.01878 0.01947 0.02005 0.02057 0.02101 Eigenvalues --- 0.02125 0.02153 0.02166 0.02190 0.02201 Eigenvalues --- 0.02212 0.02222 0.02258 0.02278 0.02436 Eigenvalues --- 0.02511 0.02534 0.02596 0.02646 0.02842 Eigenvalues --- 0.03036 0.03568 0.05030 0.05363 0.05599 Eigenvalues --- 0.05788 0.06200 0.06617 0.07238 0.07567 Eigenvalues --- 0.08124 0.08456 0.09403 0.10480 0.12462 Eigenvalues --- 0.13128 0.15189 0.15733 0.15884 0.15967 Eigenvalues --- 0.16000 0.16007 0.16017 0.16064 0.16217 Eigenvalues --- 0.16831 0.17728 0.18412 0.20498 0.21105 Eigenvalues --- 0.21998 0.22315 0.22921 0.23008 0.23931 Eigenvalues --- 0.24159 0.24383 0.24706 0.24927 0.25004 Eigenvalues --- 0.25054 0.25640 0.26000 0.26883 0.28650 Eigenvalues --- 0.28934 0.29870 0.30641 0.31500 0.32307 Eigenvalues --- 0.32405 0.33324 0.34405 0.34833 0.34984 Eigenvalues --- 0.35071 0.35217 0.35294 0.35384 0.35428 Eigenvalues --- 0.35459 0.35540 0.35597 0.35768 0.35862 Eigenvalues --- 0.35988 0.36264 0.36863 0.40689 0.41668 Eigenvalues --- 0.42348 0.42555 0.44190 0.45871 0.46503 Eigenvalues --- 0.46669 0.47821 0.48440 0.48928 0.49347 Eigenvalues --- 0.50535 0.51400 0.51731 0.53133 0.53809 Eigenvalues --- 0.54716 0.56756 0.57592 0.58440 0.60507 Eigenvalues --- 0.64948 0.68422 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.28264812D-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= 1.48296157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.616651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726934 5.241225 7.313458 2 9 0 -1.081503 8.017189 3.886898 3 9 0 3.942230 9.708330 4.065606 4 8 0 3.113873 5.632785 4.849595 5 1 0 3.282223 5.418406 3.910333 6 7 0 5.206595 7.486689 0.927444 7 7 0 4.349692 6.049025 2.434255 8 7 0 4.957410 7.084176 3.062052 9 7 0 2.067097 7.504719 8.473853 10 7 0 -0.540279 9.410983 15.373977 11 6 0 4.523233 6.339408 1.157380 12 6 0 5.457252 7.928542 2.149202 13 6 0 4.960820 7.154159 4.513302 14 6 0 3.562570 6.916584 5.053940 15 6 0 2.450203 8.030542 4.955524 16 6 0 1.092331 7.559631 4.617169 17 6 0 0.152967 8.435584 4.211300 18 6 0 0.395516 9.854173 4.353794 19 6 0 1.685220 10.264601 4.333237 20 6 0 2.693364 9.394642 4.472602 21 6 0 3.119377 7.537982 6.306973 22 6 0 2.338094 6.871792 7.369180 23 6 0 1.066700 5.465529 8.879427 24 6 0 1.345889 6.720252 9.346062 25 6 0 0.942436 7.281841 10.649988 26 6 0 0.409287 6.470504 11.659544 27 6 0 0.024204 7.012947 12.874883 28 6 0 0.174667 8.386436 13.099320 29 6 0 0.712833 9.206872 12.101853 30 6 0 1.092307 8.653143 10.889233 31 6 0 -0.220636 8.953027 14.357316 32 1 0 4.143898 5.700323 0.373418 33 1 0 5.982950 8.833404 2.414338 34 1 0 0.856070 6.508061 4.713155 35 1 0 -0.443274 10.491856 4.628098 36 1 0 3.765228 8.310262 6.711900 37 1 0 0.508590 4.673556 9.356820 38 1 0 0.301101 5.402511 11.506882 39 1 0 -0.386298 6.377529 13.651166 40 1 0 0.830020 10.270093 12.277876 41 1 0 1.509438 9.282303 10.112241 42 1 0 5.360590 8.120252 4.807245 43 1 0 5.603781 6.364133 4.909162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950723 5.303752 0.000000 4 O 2.854389 4.920706 4.232125 0.000000 5 H 3.745875 5.079009 4.343175 0.978015 0.000000 6 N 7.611264 6.969934 4.047514 4.816609 4.108361 7 N 5.598038 5.956654 4.027138 2.744882 1.927687 8 N 5.648620 6.165984 2.987289 2.949657 2.510104 9 N 2.566249 5.587170 5.273013 4.211309 5.162843 10 N 9.354095 11.583979 12.168014 11.763937 12.726638 11 C 6.850007 6.455872 4.488315 4.014732 3.157072 12 C 6.914224 6.766296 3.022505 4.249006 3.759404 13 C 4.685959 6.135705 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723340 3.689863 2.415175 2.490164 2.933928 16 C 3.612160 2.338420 3.611517 2.802390 3.143261 17 C 4.722784 1.343208 3.999953 4.126750 4.357314 18 C 5.640175 2.402933 3.561391 5.045334 5.310910 19 C 5.841042 3.592330 2.339906 4.874566 5.120047 20 C 5.123995 4.060794 1.350449 3.804013 4.058738 21 C 2.868275 4.871734 3.226643 2.398698 3.203592 22 C 1.742231 5.013170 4.640346 2.912950 3.868764 23 C 1.714200 6.004257 7.031566 4.523101 5.440833 24 C 2.542478 6.113653 6.599456 4.952430 5.915348 25 C 3.988982 7.097637 7.631560 6.409296 7.373597 26 C 4.704868 8.064038 8.979593 7.375090 8.331323 27 C 6.080110 9.111256 10.010964 8.709544 9.670595 28 C 6.765951 9.305001 9.876737 9.180386 10.144141 29 C 6.299483 8.492378 8.675353 8.434118 9.383776 30 C 4.982981 7.359524 7.469764 7.048866 7.997769 31 C 8.196733 10.547348 11.127410 10.608474 11.571648 32 H 7.363195 6.709487 5.453168 4.593656 3.651264 33 H 7.417467 7.262310 2.767078 4.940248 4.603710 34 H 3.020737 2.591208 4.492819 2.425365 2.778145 35 H 6.284114 2.660957 4.490318 6.026021 6.335173 36 H 3.733029 5.617592 2.998133 3.325857 4.055232 37 H 2.445800 6.605174 8.070674 5.293646 6.157277 38 H 4.432134 8.173879 9.336514 7.230779 8.160569 39 H 6.776687 9.925358 11.032378 9.501237 10.452837 40 H 7.123160 8.895955 8.800160 9.049860 9.978374 41 H 4.920447 6.860641 6.531598 6.602169 7.519051 42 H 5.270044 6.508319 2.254720 3.352167 3.524774 43 H 4.698032 6.962086 3.828314 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149664 0.000000 10 N 15.666263 14.235554 13.682913 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188462 14.596666 13 C 3.609621 2.432537 1.452941 4.917569 12.381825 14 C 4.478371 2.869664 2.437475 3.778643 11.382379 15 C 4.911100 3.727099 3.281300 3.577974 10.926699 16 C 5.526894 4.202077 4.193243 3.978341 11.036387 17 C 6.101087 5.144517 5.121499 4.764427 11.226636 18 C 6.363281 5.813716 5.491117 5.028817 11.068719 19 C 5.631723 5.336350 4.736903 4.990740 11.295107 20 C 4.746026 4.253403 3.528996 4.469231 11.370870 21 C 5.770480 4.327657 3.756836 2.409102 9.955490 22 C 7.078302 5.392306 5.045521 1.301668 8.877460 23 C 9.190096 7.256636 7.183280 2.307289 7.767120 24 C 9.293310 7.566139 7.257018 1.377054 6.865378 25 C 10.618516 8.979282 8.586959 2.459695 5.389598 26 C 11.799354 10.040438 9.745711 3.737186 4.831677 27 C 13.031613 11.342210 10.983318 4.876917 3.509229 28 C 13.201683 11.689224 11.194520 5.074807 2.595170 29 C 12.166362 10.800982 10.209814 4.230100 3.509806 30 C 10.840905 9.427547 8.869354 2.846604 4.832451 31 C 14.559068 13.095057 12.565340 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147051 33 H 2.151098 3.228110 2.128630 7.336010 14.520274 34 H 5.849478 4.196367 4.458592 4.074649 11.136870 35 H 7.392354 6.893782 6.575118 5.478575 10.800537 36 H 6.017952 4.873709 4.030630 2.576243 9.735530 37 H 10.051833 8.035415 8.076336 3.350232 7.729781 38 H 11.846188 9.955985 9.788992 4.091122 5.632956 39 H 13.942877 12.180174 11.882084 5.839031 3.491938 40 H 12.479345 11.273969 10.588524 4.862946 3.493083 41 H 10.062490 8.801853 8.150181 2.480948 5.648341 42 H 3.934206 3.308017 2.069228 4.966890 12.171362 43 H 4.155955 2.792346 2.085203 5.149378 12.511799 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645782 4.114388 2.695701 1.577323 0.000000 16 C 5.022965 5.027871 3.891067 2.589664 1.476502 17 C 5.728840 5.713561 4.984847 3.826590 2.448514 18 C 6.293543 5.847175 5.306366 4.376055 2.812374 19 C 5.792023 4.945241 4.520711 3.905518 2.442020 20 C 4.865550 3.897013 3.187911 2.689655 1.467348 21 C 5.470439 4.785943 2.599132 1.467190 1.586449 22 C 6.606416 6.172037 3.887732 2.619482 2.679740 23 C 8.505370 8.404720 6.089228 4.792628 4.887780 24 C 8.791762 8.376041 6.050749 4.834721 4.713088 25 C 10.189205 9.647028 7.336390 6.189852 5.938083 26 C 11.279946 10.865285 8.500153 7.333224 7.179341 27 C 12.569599 12.058050 9.711136 8.584665 8.344892 28 C 12.872851 12.166366 9.906840 8.852485 8.463223 29 C 11.938300 11.099500 8.935611 7.939742 7.447969 30 C 10.575140 9.796220 7.606894 6.570272 6.118858 31 C 14.267923 13.502816 11.268896 10.247563 9.817233 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110779 5.455501 4.160091 2.758290 2.217645 35 H 7.345400 6.894325 6.352766 5.386158 3.812806 36 H 5.942351 4.881277 2.756782 2.175371 2.211875 37 H 9.280261 9.329198 7.031032 5.733475 5.866057 38 H 11.216790 10.978747 8.584370 7.387154 7.378718 39 H 13.423847 12.994149 10.615809 9.476098 9.294751 40 H 12.359431 11.379111 9.330657 8.420101 7.826712 41 H 9.896117 8.990433 6.912970 5.949654 5.389219 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904364 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074195 3.658810 2.644539 22 C 3.098164 4.146376 4.664843 4.599387 3.857610 23 C 4.748976 5.607812 6.339719 6.639391 6.124057 24 C 4.809499 5.543574 5.970545 6.148657 5.720023 25 C 6.041071 6.588709 6.823347 7.024951 6.759421 26 C 7.158756 7.707371 8.051296 8.348530 8.088246 27 C 8.344436 8.780556 8.989961 9.289347 9.132098 28 C 8.571617 8.888183 8.870583 9.091397 9.043262 29 C 7.673196 7.947904 7.781523 7.900363 7.884367 30 C 6.366676 6.747183 6.681313 6.777126 6.654800 31 C 9.926526 10.166070 10.062910 10.287599 10.314747 32 H 5.547838 6.175639 6.866457 6.523641 5.705730 33 H 5.512996 6.113594 6.001906 4.919450 3.920818 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395127 4.393095 3.715362 2.709101 37 H 5.579827 6.384019 7.202905 7.607932 7.135648 38 H 7.262738 7.902341 8.425727 8.775927 8.434520 39 H 9.230213 9.676646 9.956878 10.306519 10.140677 40 H 8.130304 8.300209 7.946877 7.990537 8.072222 41 H 5.773855 6.113759 5.893010 5.864529 5.763665 42 H 4.309113 5.251087 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295530 7.319423 9.048562 9.453965 10.879266 33 H 5.003077 6.456266 8.792582 8.603287 9.779574 34 H 2.953565 3.063195 4.299891 4.663558 5.987669 35 H 4.923056 5.324886 6.754094 6.299626 6.963300 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679158 2.147676 42 H 2.758851 4.154232 6.485963 6.219219 7.372968 43 H 3.082866 4.119966 6.095540 6.159752 7.451672 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228057 13.598477 12.713154 11.340799 33 H 11.050921 12.175539 12.169831 11.034563 9.786457 34 H 6.960843 8.219533 8.620927 7.867462 6.542257 35 H 8.144898 8.962746 8.750786 7.671036 6.703782 36 H 6.255096 7.325343 7.327828 6.258804 4.971135 37 H 2.922571 4.252546 5.282356 5.303572 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736012 9.783822 8.717437 7.449348 43 H 8.518318 9.747069 10.032133 9.150812 7.832893 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007347 5.504141 6.080846 0.000000 35 H 9.852677 7.880561 6.996253 4.191200 0.000000 36 H 8.645961 6.865241 4.864259 3.963094 5.178135 37 H 6.621979 9.745318 9.770927 5.004975 7.557742 38 H 4.582941 11.781756 11.257389 6.905429 8.589133 39 H 2.675683 14.045636 13.147813 9.024886 9.916991 40 H 2.676306 13.175003 11.220791 8.448584 7.758193 41 H 4.595894 10.705869 8.914681 6.105198 5.945749 42 H 11.092676 5.195692 2.573310 4.785260 6.272275 43 H 11.397098 4.810911 3.530612 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591437 2.279735 0.000000 39 H 8.314087 4.705928 2.453800 0.000000 40 H 6.590635 6.321163 4.956566 4.303187 0.000000 41 H 4.194731 4.776285 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824380 10.690124 8.997678 43 H 3.227625 6.971419 8.518981 10.597352 9.609541 41 42 43 41 H 0.000000 42 H 6.657681 0.000000 43 H 7.235427 1.775805 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): 0.3258604 0.0643690 0.0619615 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 2863.8719861610 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 = 2863.8378381933 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.00D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3306 1201. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000000278 -0.000000121 2 9 -0.000000231 -0.000001660 0.000000054 3 9 -0.000001202 0.000001144 0.000000103 4 8 0.000001075 0.000000652 -0.000000107 5 1 0.000001218 0.000000757 -0.000000137 6 7 0.000000034 0.000002044 -0.000000074 7 7 0.000000944 0.000001495 -0.000000065 8 7 0.000000224 0.000001757 -0.000000043 9 7 0.000000035 -0.000000152 0.000000029 10 7 -0.000000989 -0.000001991 0.000000004 11 6 0.000000616 0.000001579 -0.000000039 12 6 -0.000000222 0.000002076 0.000000123 13 6 0.000000266 0.000001694 -0.000000067 14 6 0.000000358 0.000000885 -0.000000077 15 6 -0.000000232 0.000000276 0.000000005 16 6 0.000000029 -0.000000509 0.000000019 17 6 -0.000000544 -0.000000956 0.000000017 18 6 -0.000001290 -0.000000905 0.000000119 19 6 -0.000001493 -0.000000126 0.000000148 20 6 -0.000001031 0.000000453 0.000000071 21 6 0.000000058 0.000000547 0.000000024 22 6 0.000000416 0.000000087 -0.000000028 23 6 0.000001217 -0.000000700 -0.000000082 24 6 0.000000483 -0.000000575 -0.000000056 25 6 0.000000189 -0.000000892 0.000000007 26 6 0.000000710 -0.000001219 -0.000000088 27 6 0.000000364 -0.000001629 -0.000000057 28 6 -0.000000413 -0.000001478 -0.000000047 29 6 -0.000000870 -0.000001018 -0.000000025 30 6 -0.000000619 -0.000000843 0.000000022 31 6 -0.000000809 -0.000001589 0.000000380 32 1 0.000001040 0.000001449 -0.000000128 33 1 -0.000000723 0.000002402 0.000000035 34 1 0.000000595 -0.000000633 -0.000000047 35 1 -0.000001634 -0.000001342 0.000000172 36 1 -0.000000394 0.000000922 0.000000031 37 1 0.000001643 -0.000001051 -0.000000143 38 1 0.000001267 -0.000001281 -0.000000096 39 1 0.000000706 -0.000001786 -0.000000020 40 1 -0.000001514 -0.000001000 0.000000151 41 1 -0.000000957 -0.000000528 0.000000091 42 1 -0.000000312 0.000001891 0.000000012 43 1 0.000000686 0.000002031 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000233 RMS 0.000000040 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 25 120 DE= 1.36D-11 DEPred=-1.62D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00223 0.00230 0.00317 0.00948 0.01107 Eigenvalues --- 0.01260 0.01507 0.01519 0.01611 0.01813 Eigenvalues --- 0.01877 0.01946 0.02010 0.02055 0.02101 Eigenvalues --- 0.02127 0.02153 0.02166 0.02184 0.02201 Eigenvalues --- 0.02212 0.02224 0.02257 0.02280 0.02435 Eigenvalues --- 0.02512 0.02542 0.02590 0.02649 0.02830 Eigenvalues --- 0.03018 0.03558 0.04973 0.05301 0.05578 Eigenvalues --- 0.05786 0.06202 0.06620 0.07210 0.07547 Eigenvalues --- 0.08093 0.08466 0.09396 0.10479 0.12434 Eigenvalues --- 0.13119 0.15139 0.15729 0.15885 0.15966 Eigenvalues --- 0.15999 0.16006 0.16018 0.16063 0.16215 Eigenvalues --- 0.16820 0.17736 0.18385 0.20460 0.21104 Eigenvalues --- 0.21996 0.22293 0.22921 0.23003 0.23928 Eigenvalues --- 0.24149 0.24375 0.24681 0.24935 0.25009 Eigenvalues --- 0.25059 0.25570 0.25995 0.26777 0.28650 Eigenvalues --- 0.28919 0.29847 0.30592 0.31468 0.32304 Eigenvalues --- 0.32417 0.33321 0.34395 0.34835 0.34983 Eigenvalues --- 0.35064 0.35214 0.35293 0.35388 0.35428 Eigenvalues --- 0.35458 0.35536 0.35595 0.35768 0.35860 Eigenvalues --- 0.35988 0.36269 0.36869 0.40706 0.41570 Eigenvalues --- 0.42418 0.42561 0.44167 0.45866 0.46429 Eigenvalues --- 0.46663 0.47824 0.48347 0.48915 0.49350 Eigenvalues --- 0.50466 0.51416 0.51703 0.53141 0.53824 Eigenvalues --- 0.54691 0.56751 0.57553 0.58451 0.60506 Eigenvalues --- 0.64944 0.68364 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.64449210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22634585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99796 -0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.23612 D60 -2.57334 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49001 0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05160 0.00000 0.00000 0.00004 0.00004 -0.05156 D76 3.07314 0.00000 0.00000 0.00004 0.00004 3.07318 D77 1.28489 0.00000 0.00000 0.00004 0.00004 1.28493 D78 -1.87355 0.00000 0.00000 0.00003 0.00003 -1.87352 D79 -2.66941 0.00000 0.00000 0.00003 0.00003 -2.66937 D80 0.45533 0.00000 0.00000 0.00003 0.00003 0.45536 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13882 -0.00000 0.00000 -0.00001 -0.00001 3.13882 D83 -3.12200 0.00000 0.00000 0.00001 0.00001 -3.12199 D84 0.00947 -0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95247 0.00000 0.00000 0.00006 0.00006 -2.95241 D86 0.18973 0.00000 0.00000 0.00006 0.00006 0.18979 D87 0.19968 0.00000 0.00000 0.00006 0.00006 0.19974 D88 -2.94131 0.00000 0.00000 0.00006 0.00006 -2.94125 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00001 0.00001 0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000312 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.644393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726974 5.241204 7.313470 2 9 0 -1.081499 8.017254 3.886973 3 9 0 3.942262 9.708320 4.065613 4 8 0 3.113860 5.632780 4.849581 5 1 0 3.282203 5.418406 3.910316 6 7 0 5.206566 7.486681 0.927424 7 7 0 4.349667 6.049015 2.434235 8 7 0 4.957398 7.084159 3.062032 9 7 0 2.067113 7.504710 8.473852 10 7 0 -0.540358 9.411000 15.373933 11 6 0 4.523198 6.339404 1.157360 12 6 0 5.457238 7.928526 2.149182 13 6 0 4.960823 7.154133 4.513283 14 6 0 3.562576 6.916571 5.053934 15 6 0 2.450225 8.030547 4.955542 16 6 0 1.092340 7.559658 4.617204 17 6 0 0.152983 8.435628 4.211358 18 6 0 0.395555 9.854212 4.353860 19 6 0 1.685264 10.264622 4.333285 20 6 0 2.693398 9.394647 4.472628 21 6 0 3.119408 7.537963 6.306977 22 6 0 2.338122 6.871776 7.369185 23 6 0 1.066732 5.465513 8.879436 24 6 0 1.345908 6.720242 9.346062 25 6 0 0.942437 7.281837 10.649979 26 6 0 0.409351 6.470490 11.659561 27 6 0 0.024248 7.012938 12.874892 28 6 0 0.174628 8.386442 13.099294 29 6 0 0.712732 9.206889 12.101802 30 6 0 1.092227 8.653154 10.889191 31 6 0 -0.220697 8.953038 14.357281 32 1 0 4.143850 5.700326 0.373399 33 1 0 5.982944 8.833383 2.414317 34 1 0 0.856066 6.508091 4.713187 35 1 0 -0.443222 10.491906 4.628183 36 1 0 3.765276 8.310229 6.711905 37 1 0 0.508623 4.673541 9.356830 38 1 0 0.301234 5.402486 11.506926 39 1 0 -0.386205 6.377513 13.651195 40 1 0 0.829855 10.270121 12.277798 41 1 0 1.509311 9.282321 10.112179 42 1 0 5.360607 8.120221 4.807227 43 1 0 5.603780 6.364098 4.909131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228275 0.000000 3 F 5.950731 5.303753 0.000000 4 O 2.854388 4.920708 4.232124 0.000000 5 H 3.745877 5.079020 4.343174 0.978015 0.000000 6 N 7.611262 6.969950 4.047514 4.816605 4.108356 7 N 5.598036 5.956675 4.027143 2.744880 1.927684 8 N 5.648615 6.165993 2.987289 2.949655 2.510100 9 N 2.566249 5.587121 5.273012 4.211310 5.162844 10 N 9.354093 11.583851 12.168007 11.763938 12.726637 11 C 6.850007 6.455896 4.488319 4.014728 3.157067 12 C 6.914220 6.766304 3.022503 4.249003 3.759398 13 C 4.685950 6.135707 2.785991 2.416379 2.488792 14 C 3.358838 4.913322 2.985766 1.375218 1.905510 15 C 3.723352 3.689863 2.415175 2.490165 2.933933 16 C 3.612179 2.338420 3.611517 2.802391 3.143270 17 C 4.722806 1.343208 3.999953 4.126751 4.357324 18 C 5.640196 2.402933 3.561391 5.045335 5.310918 19 C 5.841059 3.592330 2.339906 4.874567 5.120052 20 C 5.124007 4.060794 1.350449 3.804014 4.058741 21 C 2.868275 4.871731 3.226647 2.398699 3.203594 22 C 1.742231 5.013156 4.640348 2.912951 3.868766 23 C 1.714200 6.004245 7.031569 4.523100 5.440834 24 C 2.542478 6.113607 6.599455 4.952431 5.915348 25 C 3.988982 7.097564 7.631556 6.409297 7.373597 26 C 4.704867 8.064008 8.979590 7.375090 8.331323 27 C 6.080109 9.111202 10.010960 8.709544 9.670596 28 C 6.765948 9.304892 9.876731 9.180387 10.144140 29 C 6.299481 8.492226 8.675346 8.434120 9.383774 30 C 4.982979 7.359382 7.469758 7.048868 7.997767 31 C 8.196731 10.547228 11.127404 10.608475 11.571647 32 H 7.363197 6.709518 5.453173 4.593653 3.651260 33 H 7.417461 7.262310 2.767070 4.940245 4.603704 34 H 3.020754 2.591208 4.492819 2.425367 2.778156 35 H 6.284138 2.660957 4.490318 6.026022 6.335181 36 H 3.733024 5.617589 2.998140 3.325857 4.055232 37 H 2.445801 6.605167 8.070678 5.293646 6.157279 38 H 4.432134 8.173900 9.336510 7.230777 8.160570 39 H 6.776687 9.925332 11.032375 9.501237 10.452838 40 H 7.123157 8.895764 8.800152 9.049862 9.978371 41 H 4.920444 6.860458 6.531591 6.602171 7.519048 42 H 5.270036 6.508318 2.254718 3.352167 3.524772 43 H 4.698016 6.962089 3.828313 2.595780 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618615 6.149667 0.000000 10 N 15.666262 14.235556 13.682925 7.618660 0.000000 11 C 1.355031 1.320927 2.090685 7.805212 15.400819 12 C 1.323162 2.200120 1.340183 7.188464 14.596675 13 C 3.609621 2.432537 1.452941 4.917578 12.381849 14 C 4.478372 2.869666 2.437475 3.778645 11.382383 15 C 4.911104 3.727108 3.281302 3.577958 10.926670 16 C 5.526903 4.202091 4.193248 3.978308 11.036321 17 C 6.101101 5.144536 5.121506 4.764384 11.226538 18 C 6.363293 5.813733 5.491123 5.028777 11.068621 19 C 5.631733 5.336363 4.736907 4.990714 11.295042 20 C 4.746032 4.253413 3.528999 4.469216 11.370836 21 C 5.770481 4.327659 3.756836 2.409102 9.955493 22 C 7.078303 5.392307 5.045521 1.301668 8.877460 23 C 9.190094 7.256634 7.183278 2.307289 7.767117 24 C 9.293308 7.566139 7.257020 1.377054 6.865378 25 C 10.618514 8.979283 8.586963 2.459695 5.389597 26 C 11.799351 10.040436 9.745708 3.737181 4.831678 27 C 13.031610 11.342209 10.983318 4.876914 3.509229 28 C 13.201682 11.689226 11.194528 5.074807 2.595170 29 C 12.166363 10.800986 10.209829 4.230105 3.509806 30 C 10.840906 9.427551 8.869369 2.846610 4.832451 31 C 14.559068 13.095060 12.565350 6.476610 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147041 33 H 2.151098 3.228110 2.128630 7.336012 14.520288 34 H 5.849486 4.196381 4.458597 4.074615 11.136804 35 H 7.392367 6.893799 6.575125 5.478530 10.800414 36 H 6.017954 4.873711 4.030630 2.576252 9.735549 37 H 10.051831 8.035413 8.076333 3.350232 7.729774 38 H 11.846181 9.955979 9.788979 4.091113 5.632958 39 H 13.942873 12.180172 11.882080 5.839026 3.491938 40 H 12.479348 11.273976 10.588546 4.862953 3.493082 41 H 10.062492 8.801858 8.150202 2.480960 5.648341 42 H 3.934205 3.308017 2.069228 4.966900 12.171392 43 H 4.155955 2.792343 2.085203 5.149392 12.511840 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645789 4.114388 2.695700 1.577323 0.000000 16 C 5.022979 5.027875 3.891068 2.589664 1.476502 17 C 5.728860 5.713567 4.984849 3.826590 2.448514 18 C 6.293562 5.847179 5.306366 4.376056 2.812374 19 C 5.792037 4.945244 4.520711 3.905519 2.442020 20 C 4.865560 3.897014 3.187910 2.689656 1.467347 21 C 5.470441 4.785943 2.599130 1.467190 1.586450 22 C 6.606417 6.172036 3.887733 2.619482 2.679737 23 C 8.505368 8.404718 6.089226 4.792627 4.887780 24 C 8.791760 8.376041 6.050755 4.834721 4.713076 25 C 10.189202 9.647030 7.336401 6.189853 5.938065 26 C 11.279944 10.865281 8.500150 7.333221 7.179332 27 C 12.569596 12.058048 9.711139 8.584663 8.344879 28 C 12.872848 12.166372 9.906859 8.852488 8.463197 29 C 11.938296 11.099513 8.935643 7.939749 7.447932 30 C 10.575137 9.796231 7.606925 6.570279 6.118822 31 C 14.267919 13.502823 11.268918 10.247567 9.817205 32 H 1.080241 3.137399 4.463142 4.870784 5.412423 33 H 3.151307 1.079551 2.875807 4.062010 4.425209 34 H 5.110793 5.455505 4.160092 2.758289 2.217645 35 H 7.345420 6.894330 6.352766 5.386158 3.812806 36 H 5.942353 4.881277 2.756779 2.175371 2.211876 37 H 9.280259 9.329196 7.031030 5.733474 5.866059 38 H 11.216786 10.978734 8.584351 7.387145 7.378719 39 H 13.423844 12.994144 10.615804 9.476094 9.294743 40 H 12.359427 11.379130 9.330701 8.420111 7.826668 41 H 9.896113 8.990450 6.913014 5.949665 5.389171 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904363 3.175882 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639092 3.741270 4.074193 3.658811 2.644541 22 C 3.098153 4.146365 4.664834 4.599382 3.857608 23 C 4.748970 5.607804 6.339716 6.639391 6.124058 24 C 4.809471 5.543537 5.970512 6.148636 5.720012 25 C 6.041029 6.588651 6.823292 7.024915 6.759401 26 C 7.158739 7.707348 8.051275 8.348515 8.088236 27 C 8.344407 8.780515 8.989921 9.289321 9.132083 28 C 8.571558 8.888098 8.870500 9.091342 9.043233 29 C 7.673114 7.947784 7.781403 7.900283 7.884326 30 C 6.366596 6.747069 6.681200 6.777051 6.654761 31 C 9.926463 10.165978 10.062818 10.287538 10.314715 32 H 5.547857 6.175665 6.866481 6.523660 5.705742 33 H 5.512994 6.113593 6.001903 4.919445 3.920813 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326643 36 H 3.477889 4.395125 4.393095 3.715365 2.709105 37 H 5.579825 6.384016 7.202905 7.607935 7.135651 38 H 7.262747 7.902356 8.425741 8.775934 8.434521 39 H 9.230198 9.676626 9.956858 10.306506 10.140669 40 H 8.130203 8.300058 7.946721 7.990434 8.072170 41 H 5.773749 6.113608 5.892855 5.864426 5.763612 42 H 4.309111 5.251085 5.278637 4.281498 2.974916 43 H 4.676288 5.872760 6.294031 5.558818 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217091 1.367488 0.000000 25 C 4.864820 3.588830 2.539549 1.475933 0.000000 26 C 6.093772 4.721071 3.028403 2.508344 1.400613 27 C 7.279641 5.973839 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209115 4.270231 2.794428 29 C 6.492872 5.521984 4.950440 3.765425 2.422061 30 C 5.133205 4.137149 3.768397 2.486312 1.400060 31 C 8.829843 7.727399 6.620204 5.705431 4.229643 32 H 6.295534 7.319424 9.048561 9.453962 10.879261 33 H 5.003075 6.456264 8.792579 8.603288 9.779578 34 H 2.953561 3.063182 4.299881 4.663527 5.987625 35 H 4.923054 5.324876 6.754091 6.299589 6.963234 36 H 1.085130 2.130242 4.480261 3.914101 4.953225 37 H 4.931806 3.482820 1.080097 2.211367 2.943405 38 H 6.288229 4.840312 2.737456 2.738093 2.162743 39 H 8.220311 6.865123 5.070746 4.653155 3.404466 40 H 6.953951 6.157767 5.889757 4.632821 3.404748 41 H 4.484947 3.744552 4.035289 2.679157 2.147676 42 H 2.758849 4.154234 6.485963 6.219226 7.372983 43 H 3.082862 4.119967 6.095537 6.159763 7.451691 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912895 13.228053 13.598469 12.713142 11.340788 33 H 11.050915 12.175537 12.169841 11.034582 9.786474 34 H 6.960825 8.219503 8.620868 7.867381 6.542178 35 H 8.144872 8.962698 8.750682 7.670885 6.703643 36 H 6.255091 7.325344 7.327844 6.258835 4.971167 37 H 2.922576 4.252547 5.282350 5.303562 4.304188 38 H 1.084260 2.131105 3.384621 3.872556 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613421 9.736017 9.783846 8.717478 7.449387 43 H 8.518316 9.747078 10.032166 9.150865 7.832943 31 32 33 34 35 31 C 0.000000 32 H 15.005944 0.000000 33 H 13.458598 4.166973 0.000000 34 H 10.007285 5.504159 6.080844 0.000000 35 H 9.852562 7.880587 6.996250 4.191200 0.000000 36 H 8.645980 6.865244 4.864258 3.963090 5.178133 37 H 6.621972 9.745317 9.770925 5.004969 7.557743 38 H 4.582942 11.781758 11.257371 6.905439 8.589151 39 H 2.675683 14.045635 13.147806 9.024871 9.916967 40 H 2.676306 13.174988 11.220820 8.448485 7.757997 41 H 4.595895 10.705854 8.914708 6.105096 5.945561 42 H 11.092704 5.195692 2.573309 4.785258 6.272270 43 H 11.397135 4.810909 3.530613 4.753936 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591417 2.279754 0.000000 39 H 8.314081 4.705933 2.453802 0.000000 40 H 6.590678 6.321150 4.956567 4.303187 0.000000 41 H 4.194783 4.776272 4.296264 4.955353 2.475341 42 H 2.491783 7.491344 8.824358 10.690120 8.997734 43 H 3.227618 6.971416 8.518954 10.597349 9.609611 41 42 43 41 H 0.000000 42 H 6.657738 0.000000 43 H 7.235497 1.775805 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): 0.3258618 0.0643693 0.0619615 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 2863.8730133727 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 = 2863.8388653806 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000020 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 3.33D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3306 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1767 1274. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001396 -0.000000237 -0.000000078 2 9 -0.000000229 -0.000001649 0.000000055 3 9 -0.000001216 0.000001218 0.000000106 4 8 0.000001004 0.000000644 -0.000000002 5 1 0.000001181 0.000000696 -0.000000231 6 7 -0.000000061 0.000001878 0.000000043 7 7 0.000000841 0.000001640 -0.000000186 8 7 0.000000390 0.000001770 0.000000210 9 7 0.000000071 -0.000000159 -0.000000024 10 7 -0.000000962 -0.000001998 0.000000150 11 6 0.000000757 0.000001604 -0.000000328 12 6 -0.000000240 0.000002074 -0.000000033 13 6 0.000000254 0.000001655 -0.000000010 14 6 0.000000593 0.000001128 0.000000050 15 6 -0.000000454 0.000000027 0.000000112 16 6 0.000000049 -0.000000488 -0.000000045 17 6 -0.000000498 -0.000000977 0.000000004 18 6 -0.000001273 -0.000000844 0.000000122 19 6 -0.000001453 -0.000000273 0.000000193 20 6 -0.000001004 0.000000553 -0.000000004 21 6 -0.000000125 0.000000640 -0.000000028 22 6 0.000000427 0.000000056 -0.000000087 23 6 0.000001096 -0.000000658 -0.000000125 24 6 0.000000557 -0.000000634 0.000000001 25 6 0.000000216 -0.000000893 -0.000000023 26 6 0.000000595 -0.000001171 -0.000000004 27 6 0.000000375 -0.000001452 -0.000000089 28 6 -0.000000426 -0.000001416 0.000000160 29 6 -0.000000916 -0.000001194 0.000000160 30 6 -0.000000560 -0.000000787 0.000000091 31 6 -0.000000757 -0.000001685 -0.000000123 32 1 0.000001028 0.000001444 -0.000000122 33 1 -0.000000707 0.000002375 0.000000054 34 1 0.000000585 -0.000000647 -0.000000042 35 1 -0.000001657 -0.000001338 0.000000158 36 1 -0.000000430 0.000000950 0.000000050 37 1 0.000001649 -0.000001080 -0.000000140 38 1 0.000001200 -0.000001303 -0.000000125 39 1 0.000000682 -0.000001774 -0.000000060 40 1 -0.000001454 -0.000001031 0.000000156 41 1 -0.000000912 -0.000000536 0.000000086 42 1 -0.000000289 0.000001873 0.000000029 43 1 0.000000677 0.000002000 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000202 RMS 0.000000061 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 25 121 DE= 4.32D-11 DEPred=-2.64D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00163 0.00228 0.00320 0.00938 0.01107 Eigenvalues --- 0.01260 0.01503 0.01532 0.01627 0.01813 Eigenvalues --- 0.01876 0.01947 0.02006 0.02056 0.02101 Eigenvalues --- 0.02125 0.02152 0.02167 0.02192 0.02201 Eigenvalues --- 0.02212 0.02224 0.02260 0.02278 0.02437 Eigenvalues --- 0.02514 0.02536 0.02592 0.02650 0.02855 Eigenvalues --- 0.03025 0.03556 0.05004 0.05414 0.05610 Eigenvalues --- 0.05794 0.06250 0.06654 0.07247 0.07575 Eigenvalues --- 0.08107 0.08495 0.09423 0.10477 0.12471 Eigenvalues --- 0.13162 0.15143 0.15737 0.15873 0.15965 Eigenvalues --- 0.15998 0.16006 0.16018 0.16058 0.16213 Eigenvalues --- 0.16847 0.17722 0.18333 0.20497 0.21107 Eigenvalues --- 0.22001 0.22314 0.22907 0.23014 0.23929 Eigenvalues --- 0.24152 0.24391 0.24724 0.24924 0.25007 Eigenvalues --- 0.25058 0.25635 0.25999 0.26847 0.28734 Eigenvalues --- 0.28961 0.29836 0.30654 0.31694 0.32301 Eigenvalues --- 0.32435 0.33320 0.34392 0.34848 0.34985 Eigenvalues --- 0.35067 0.35221 0.35293 0.35383 0.35429 Eigenvalues --- 0.35458 0.35550 0.35596 0.35770 0.35861 Eigenvalues --- 0.35988 0.36270 0.36782 0.40675 0.41611 Eigenvalues --- 0.42364 0.42557 0.44287 0.45870 0.46472 Eigenvalues --- 0.46667 0.47821 0.48442 0.48936 0.49349 Eigenvalues --- 0.50497 0.51383 0.51851 0.53059 0.53826 Eigenvalues --- 0.54785 0.56789 0.57630 0.58380 0.60498 Eigenvalues --- 0.64921 0.68511 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.94892009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46027 0.53973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 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0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.847707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726953 5.241215 7.313464 2 9 0 -1.081501 8.017218 3.886933 3 9 0 3.942245 9.708325 4.065610 4 8 0 3.113867 5.632783 4.849589 5 1 0 3.282214 5.418405 3.910326 6 7 0 5.206579 7.486687 0.927434 7 7 0 4.349682 6.049020 2.434245 8 7 0 4.957405 7.084168 3.062042 9 7 0 2.067106 7.504714 8.473853 10 7 0 -0.540318 9.410992 15.373955 11 6 0 4.523216 6.339407 1.157370 12 6 0 5.457243 7.928536 2.149193 13 6 0 4.960822 7.154146 4.513293 14 6 0 3.562573 6.916578 5.053937 15 6 0 2.450214 8.030544 4.955532 16 6 0 1.092336 7.559643 4.617185 17 6 0 0.152975 8.435604 4.211327 18 6 0 0.395534 9.854191 4.353826 19 6 0 1.685240 10.264610 4.333260 20 6 0 2.693380 9.394644 4.472614 21 6 0 3.119392 7.537973 6.306975 22 6 0 2.338108 6.871784 7.369183 23 6 0 1.066715 5.465522 8.879431 24 6 0 1.345899 6.720247 9.346062 25 6 0 0.942437 7.281839 10.649984 26 6 0 0.409316 6.470498 11.659551 27 6 0 0.024223 7.012943 12.874887 28 6 0 0.174648 8.386439 13.099308 29 6 0 0.712787 9.206880 12.101829 30 6 0 1.092272 8.653148 10.889214 31 6 0 -0.220666 8.953033 14.357299 32 1 0 4.143876 5.700324 0.373409 33 1 0 5.982944 8.833397 2.414328 34 1 0 0.856069 6.508074 4.713169 35 1 0 -0.443250 10.491879 4.628140 36 1 0 3.765251 8.310247 6.711902 37 1 0 0.508605 4.673550 9.356824 38 1 0 0.301162 5.402500 11.506902 39 1 0 -0.386258 6.377522 13.651179 40 1 0 0.829945 10.270106 12.277840 41 1 0 1.509382 9.282311 10.112213 42 1 0 5.360599 8.120237 4.807236 43 1 0 5.603781 6.364115 4.909146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228261 0.000000 3 F 5.950727 5.303753 0.000000 4 O 2.854389 4.920706 4.232125 0.000000 5 H 3.745876 5.079015 4.343176 0.978015 0.000000 6 N 7.611262 6.969939 4.047513 4.816607 4.108359 7 N 5.598038 5.956665 4.027142 2.744882 1.927687 8 N 5.648617 6.165988 2.987290 2.949657 2.510103 9 N 2.566249 5.587147 5.273012 4.211309 5.162844 10 N 9.354094 11.583918 12.168010 11.763937 12.726638 11 C 6.850007 6.455883 4.488318 4.014731 3.157071 12 C 6.914221 6.766298 3.022503 4.249004 3.759402 13 C 4.685955 6.135706 2.785992 2.416379 2.488794 14 C 3.358840 4.913322 2.985766 1.375218 1.905511 15 C 3.723345 3.689863 2.415175 2.490164 2.933931 16 C 3.612169 2.338420 3.611517 2.802390 3.143265 17 C 4.722793 1.343208 3.999953 4.126750 4.357319 18 C 5.640183 2.402933 3.561391 5.045334 5.310914 19 C 5.841049 3.592330 2.339906 4.874566 5.120050 20 C 5.124000 4.060794 1.350449 3.804014 4.058740 21 C 2.868275 4.871733 3.226645 2.398699 3.203593 22 C 1.742231 5.013163 4.640347 2.912950 3.868765 23 C 1.714200 6.004251 7.031567 4.523100 5.440833 24 C 2.542478 6.113632 6.599455 4.952430 5.915348 25 C 3.988982 7.097603 7.631558 6.409296 7.373597 26 C 4.704868 8.064023 8.979591 7.375090 8.331323 27 C 6.080110 9.111229 10.010961 8.709544 9.670595 28 C 6.765950 9.304949 9.876734 9.180386 10.144141 29 C 6.299482 8.492307 8.675349 8.434118 9.383775 30 C 4.982980 7.359458 7.469760 7.048867 7.997768 31 C 8.196733 10.547291 11.127406 10.608474 11.571647 32 H 7.363196 6.709502 5.453171 4.593655 3.651263 33 H 7.417463 7.262307 2.767071 4.940246 4.603707 34 H 3.020745 2.591208 4.492819 2.425365 2.778150 35 H 6.284123 2.660957 4.490318 6.026021 6.335177 36 H 3.733027 5.617590 2.998135 3.325857 4.055232 37 H 2.445800 6.605170 8.070676 5.293646 6.157278 38 H 4.432134 8.173887 9.336512 7.230778 8.160569 39 H 6.776687 9.925344 11.032376 9.501237 10.452838 40 H 7.123159 8.895866 8.800155 9.049861 9.978373 41 H 4.920446 6.860557 6.531594 6.602169 7.519050 42 H 5.270040 6.508319 2.254720 3.352167 3.524773 43 H 4.698025 6.962087 3.828315 2.595778 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618615 6.149665 0.000000 10 N 15.666262 14.235556 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188462 14.596669 13 C 3.609621 2.432537 1.452941 4.917573 12.381837 14 C 4.478371 2.869666 2.437475 3.778644 11.382381 15 C 4.911100 3.727104 3.281301 3.577967 10.926686 16 C 5.526896 4.202084 4.193245 3.978327 11.036356 17 C 6.101092 5.144527 5.121502 4.764407 11.226589 18 C 6.363285 5.813725 5.491120 5.028798 11.068671 19 C 5.631726 5.336357 4.736905 4.990727 11.295075 20 C 4.746027 4.253409 3.528997 4.469224 11.370853 21 C 5.770480 4.327659 3.756836 2.409102 9.955491 22 C 7.078302 5.392307 5.045521 1.301668 8.877460 23 C 9.190095 7.256636 7.183279 2.307289 7.767119 24 C 9.293309 7.566140 7.257019 1.377054 6.865378 25 C 10.618514 8.979283 8.586961 2.459695 5.389597 26 C 11.799352 10.040438 9.745710 3.737184 4.831677 27 C 13.031610 11.342210 10.983318 4.876916 3.509229 28 C 13.201681 11.689225 11.194524 5.074807 2.595170 29 C 12.166361 10.800985 10.209821 4.230102 3.509806 30 C 10.840904 9.427550 8.869361 2.846607 4.832451 31 C 14.559067 13.095059 12.565345 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147047 33 H 2.151098 3.228110 2.128630 7.336009 14.520279 34 H 5.849480 4.196374 4.458594 4.074634 11.136840 35 H 7.392359 6.893791 6.575121 5.478553 10.800476 36 H 6.017952 4.873711 4.030630 2.576247 9.735539 37 H 10.051832 8.035415 8.076335 3.350232 7.729778 38 H 11.846184 9.955983 9.788986 4.091118 5.632957 39 H 13.942874 12.180174 11.882083 5.839029 3.491938 40 H 12.479345 11.273973 10.588534 4.862949 3.493083 41 H 10.062489 8.801855 8.150190 2.480953 5.648341 42 H 3.934205 3.308017 2.069228 4.966894 12.171377 43 H 4.155956 2.792344 2.085203 5.149385 12.511820 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612668 1.517839 0.000000 15 C 4.645785 4.114386 2.695701 1.577323 0.000000 16 C 5.022971 5.027871 3.891068 2.589664 1.476502 17 C 5.728849 5.713561 4.984848 3.826590 2.448514 18 C 6.293552 5.847175 5.306366 4.376055 2.812374 19 C 5.792030 4.945240 4.520712 3.905519 2.442020 20 C 4.865554 3.897012 3.187911 2.689655 1.467348 21 C 5.470440 4.785942 2.599131 1.467190 1.586450 22 C 6.606417 6.172036 3.887733 2.619482 2.679739 23 C 8.505369 8.404718 6.089227 4.792628 4.887780 24 C 8.791761 8.376040 6.050752 4.834721 4.713082 25 C 10.189204 9.647028 7.336396 6.189852 5.938075 26 C 11.279945 10.865282 8.500152 7.333223 7.179337 27 C 12.569598 12.058048 9.711138 8.584664 8.344886 28 C 12.872850 12.166368 9.906849 8.852487 8.463211 29 C 11.938298 11.099505 8.935626 7.939745 7.447952 30 C 10.575139 9.796224 7.606908 6.570275 6.118841 31 C 14.267921 13.502818 11.268907 10.247565 9.817220 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110785 5.455501 4.160091 2.758290 2.217645 35 H 7.345410 6.894325 6.352766 5.386158 3.812805 36 H 5.942352 4.881276 2.756781 2.175371 2.211875 37 H 9.280260 9.329197 7.031031 5.733475 5.866057 38 H 11.216788 10.978741 8.584362 7.387150 7.378718 39 H 13.423846 12.994146 10.615807 9.476097 9.294747 40 H 12.359429 11.379118 9.330677 8.420106 7.826691 41 H 9.896115 8.990440 6.912990 5.949659 5.389197 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904363 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074194 3.658810 2.644540 22 C 3.098159 4.146371 4.664838 4.599384 3.857609 23 C 4.748973 5.607808 6.339716 6.639390 6.124057 24 C 4.809487 5.543557 5.970529 6.148646 5.720018 25 C 6.041052 6.588682 6.823320 7.024933 6.759411 26 C 7.158748 7.707360 8.051284 8.348521 8.088241 27 C 8.344422 8.780535 8.989940 9.289332 9.132091 28 C 8.571590 8.888143 8.870543 9.091370 9.043247 29 C 7.673158 7.947847 7.781466 7.900324 7.884347 30 C 6.366640 6.747131 6.681260 6.777090 6.654781 31 C 9.926496 10.166026 10.062865 10.287568 10.314731 32 H 5.547846 6.175651 6.866469 6.523651 5.705736 33 H 5.512992 6.113591 6.001902 4.919444 3.920813 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477890 4.395125 4.393094 3.715362 2.709102 37 H 5.579826 6.384016 7.202903 7.607932 7.135649 38 H 7.262742 7.902347 8.425731 8.775929 8.434520 39 H 9.230205 9.676635 9.956866 10.306511 10.140672 40 H 8.130258 8.300139 7.946803 7.990488 8.072197 41 H 5.773807 6.113690 5.892938 5.864481 5.763640 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950442 3.765425 2.422061 30 C 5.133200 4.137147 3.768400 2.486312 1.400060 31 C 8.829841 7.727399 6.620205 5.705432 4.229643 32 H 6.295532 7.319424 9.048562 9.453964 10.879264 33 H 5.003075 6.456264 8.792579 8.603286 9.779574 34 H 2.953564 3.063190 4.299887 4.663545 5.987649 35 H 4.923054 5.324880 6.754090 6.299607 6.963267 36 H 1.085130 2.130241 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288235 4.840317 2.737452 2.738094 2.162743 39 H 8.220314 6.865125 5.070745 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632821 3.404748 41 H 4.484939 3.744548 4.035292 2.679157 2.147676 42 H 2.758850 4.154233 6.485963 6.219222 7.372975 43 H 3.082865 4.119966 6.095539 6.159757 7.451681 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598474 12.713149 11.340794 33 H 11.050917 12.175537 12.169834 11.034570 9.786463 34 H 6.960835 8.219519 8.620900 7.867426 6.542222 35 H 8.144883 8.962720 8.750734 7.670963 6.703715 36 H 6.255094 7.325344 7.327836 6.258818 4.971149 37 H 2.922573 4.252546 5.282353 5.303567 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613423 9.736015 9.783833 8.717456 7.449366 43 H 8.518318 9.747074 10.032149 9.150837 7.832917 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458590 4.166973 0.000000 34 H 10.007319 5.504149 6.080842 0.000000 35 H 9.852620 7.880574 6.996248 4.191200 0.000000 36 H 8.645970 6.865242 4.864257 3.963092 5.178132 37 H 6.621975 9.745318 9.770925 5.004972 7.557740 38 H 4.582942 11.781758 11.257380 6.905434 8.589138 39 H 2.675683 14.045636 13.147808 9.024879 9.916976 40 H 2.676306 13.174996 11.220802 8.448539 7.758100 41 H 4.595894 10.705863 8.914691 6.105152 5.945661 42 H 11.092690 5.195692 2.573310 4.785259 6.272274 43 H 11.397116 4.810910 3.530614 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591428 2.279744 0.000000 39 H 8.314085 4.705930 2.453801 0.000000 40 H 6.590654 6.321157 4.956566 4.303187 0.000000 41 H 4.194754 4.776279 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824370 10.690123 8.997704 43 H 3.227623 6.971418 8.518970 10.597352 9.609574 41 42 43 41 H 0.000000 42 H 6.657707 0.000000 43 H 7.235459 1.775805 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): 0.3258611 0.0643691 0.0619615 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 2863.8724959114 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 = 2863.8383479303 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000012 -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 3.33D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3449 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2429 2002. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001327 -0.000000287 -0.000000104 2 9 -0.000000187 -0.000001650 0.000000045 3 9 -0.000001310 0.000001101 0.000000133 4 8 0.000001104 0.000000618 -0.000000122 5 1 0.000001198 0.000000810 -0.000000076 6 7 0.000000051 0.000002017 -0.000000039 7 7 0.000000840 0.000001506 -0.000000131 8 7 0.000000251 0.000001682 -0.000000052 9 7 0.000000006 -0.000000104 0.000000058 10 7 -0.000000992 -0.000001959 0.000000083 11 6 0.000000668 0.000001588 -0.000000001 12 6 -0.000000186 0.000002140 -0.000000004 13 6 0.000000239 0.000001707 -0.000000039 14 6 0.000000383 0.000000848 -0.000000033 15 6 -0.000000178 0.000000361 -0.000000016 16 6 -0.000000035 -0.000000473 -0.000000015 17 6 -0.000000607 -0.000001048 0.000000047 18 6 -0.000001213 -0.000000829 0.000000116 19 6 -0.000001392 -0.000000258 0.000000164 20 6 -0.000001039 0.000000530 0.000000044 21 6 0.000000029 0.000000601 -0.000000021 22 6 0.000000405 0.000000017 -0.000000075 23 6 0.000001214 -0.000000665 -0.000000110 24 6 0.000000488 -0.000000625 -0.000000016 25 6 0.000000195 -0.000000857 -0.000000033 26 6 0.000000656 -0.000001205 -0.000000075 27 6 0.000000342 -0.000001586 -0.000000020 28 6 -0.000000412 -0.000001483 -0.000000007 29 6 -0.000000867 -0.000001036 0.000000000 30 6 -0.000000585 -0.000000845 0.000000059 31 6 -0.000000779 -0.000001666 0.000000212 32 1 0.000001033 0.000001453 -0.000000108 33 1 -0.000000694 0.000002381 0.000000058 34 1 0.000000595 -0.000000665 -0.000000049 35 1 -0.000001680 -0.000001334 0.000000170 36 1 -0.000000413 0.000000910 0.000000044 37 1 0.000001660 -0.000001050 -0.000000152 38 1 0.000001269 -0.000001285 -0.000000088 39 1 0.000000730 -0.000001775 -0.000000036 40 1 -0.000001518 -0.000001011 0.000000147 41 1 -0.000000968 -0.000000531 0.000000096 42 1 -0.000000297 0.000001918 0.000000024 43 1 0.000000672 0.000002038 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 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 0.000000167 RMS 0.000000036 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 25 122 DE= -7.41D-11 DEPred=-2.85D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00214 0.00228 0.00301 0.00956 0.01107 Eigenvalues --- 0.01265 0.01508 0.01530 0.01621 0.01813 Eigenvalues --- 0.01877 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02127 0.02153 0.02166 0.02193 0.02201 Eigenvalues --- 0.02212 0.02224 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02541 0.02590 0.02660 0.02846 Eigenvalues --- 0.03027 0.03566 0.05088 0.05331 0.05599 Eigenvalues --- 0.05787 0.06278 0.06637 0.07266 0.07544 Eigenvalues --- 0.08067 0.08505 0.09407 0.10474 0.12463 Eigenvalues --- 0.13154 0.15144 0.15737 0.15879 0.15967 Eigenvalues --- 0.16000 0.16007 0.16020 0.16070 0.16211 Eigenvalues --- 0.16849 0.17746 0.18398 0.20460 0.21105 Eigenvalues --- 0.22001 0.22308 0.22919 0.23020 0.23929 Eigenvalues --- 0.24161 0.24389 0.24723 0.24938 0.25009 Eigenvalues --- 0.25062 0.25599 0.26001 0.26818 0.28739 Eigenvalues --- 0.28951 0.29872 0.30649 0.31682 0.32278 Eigenvalues --- 0.32507 0.33317 0.34397 0.34851 0.34989 Eigenvalues --- 0.35068 0.35220 0.35293 0.35391 0.35429 Eigenvalues --- 0.35468 0.35549 0.35599 0.35776 0.35857 Eigenvalues --- 0.35988 0.36290 0.36877 0.40747 0.41688 Eigenvalues --- 0.42446 0.42567 0.44341 0.45866 0.46504 Eigenvalues --- 0.46666 0.47828 0.48418 0.49015 0.49375 Eigenvalues --- 0.50521 0.51477 0.51835 0.53129 0.53793 Eigenvalues --- 0.54747 0.56801 0.57591 0.58558 0.60513 Eigenvalues --- 0.64933 0.68486 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.25359906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64601 0.35399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 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 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.060200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726961 5.241212 7.313466 2 9 0 -1.081503 8.017230 3.886949 3 9 0 3.942248 9.708322 4.065604 4 8 0 3.113864 5.632782 4.849586 5 1 0 3.282207 5.418406 3.910322 6 7 0 5.206583 7.486683 0.927431 7 7 0 4.349673 6.049022 2.434241 8 7 0 4.957403 7.084165 3.062039 9 7 0 2.067106 7.504714 8.473852 10 7 0 -0.540330 9.410994 15.373949 11 6 0 4.523211 6.339408 1.157366 12 6 0 5.457250 7.928529 2.149191 13 6 0 4.960822 7.154142 4.513290 14 6 0 3.562573 6.916576 5.053935 15 6 0 2.450217 8.030544 4.955534 16 6 0 1.092336 7.559648 4.617191 17 6 0 0.152975 8.435612 4.211339 18 6 0 0.395539 9.854198 4.353840 19 6 0 1.685246 10.264613 4.333268 20 6 0 2.693385 9.394645 4.472616 21 6 0 3.119396 7.537971 6.306975 22 6 0 2.338112 6.871782 7.369183 23 6 0 1.066722 5.465519 8.879433 24 6 0 1.345901 6.720246 9.346062 25 6 0 0.942437 7.281838 10.649982 26 6 0 0.409329 6.470495 11.659555 27 6 0 0.024233 7.012941 12.874889 28 6 0 0.174642 8.386440 13.099303 29 6 0 0.712767 9.206883 12.101820 30 6 0 1.092255 8.653150 10.889206 31 6 0 -0.220676 8.953035 14.357293 32 1 0 4.143866 5.700329 0.373404 33 1 0 5.982958 8.833386 2.414326 34 1 0 0.856067 6.508079 4.713174 35 1 0 -0.443241 10.491888 4.628159 36 1 0 3.765258 8.310242 6.711902 37 1 0 0.508613 4.673546 9.356827 38 1 0 0.301188 5.402495 11.506910 39 1 0 -0.386237 6.377519 13.651185 40 1 0 0.829912 10.270111 12.277825 41 1 0 1.509355 9.282315 10.112201 42 1 0 5.360601 8.120231 4.807234 43 1 0 5.603779 6.364110 4.909142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228266 0.000000 3 F 5.950730 5.303752 0.000000 4 O 2.854388 4.920708 4.232124 0.000000 5 H 3.745875 5.079016 4.343172 0.978015 0.000000 6 N 7.611265 6.969954 4.047512 4.816609 4.108361 7 N 5.598037 5.956666 4.027135 2.744881 1.927686 8 N 5.648616 6.165993 2.987287 2.949657 2.510103 9 N 2.566249 5.587136 5.273016 4.211310 5.162843 10 N 9.354094 11.583894 12.168014 11.763938 12.726637 11 C 6.850008 6.455891 4.488312 4.014731 3.157071 12 C 6.914223 6.766311 3.022504 4.249006 3.759403 13 C 4.685952 6.135708 2.785992 2.416379 2.488794 14 C 3.358839 4.913322 2.985766 1.375219 1.905510 15 C 3.723348 3.689864 2.415175 2.490164 2.933930 16 C 3.612173 2.338420 3.611516 2.802391 3.143265 17 C 4.722798 1.343208 3.999952 4.126751 4.357320 18 C 5.640187 2.402934 3.561391 5.045335 5.310914 19 C 5.841052 3.592329 2.339906 4.874566 5.120048 20 C 5.124003 4.060795 1.350449 3.804014 4.058739 21 C 2.868275 4.871731 3.226648 2.398699 3.203593 22 C 1.742231 5.013159 4.640350 2.912951 3.868765 23 C 1.714200 6.004248 7.031571 4.523100 5.440833 24 C 2.542478 6.113622 6.599459 4.952430 5.915348 25 C 3.988982 7.097588 7.631561 6.409296 7.373597 26 C 4.704867 8.064017 8.979595 7.375089 8.331322 27 C 6.080109 9.111219 10.010965 8.709543 9.670595 28 C 6.765949 9.304928 9.876738 9.180386 10.144140 29 C 6.299482 8.492278 8.675353 8.434119 9.383774 30 C 4.982980 7.359430 7.469765 7.048867 7.997767 31 C 8.196732 10.547268 11.127411 10.608474 11.571646 32 H 7.363198 6.709509 5.453164 4.593656 3.651263 33 H 7.417465 7.262323 2.767079 4.940248 4.603710 34 H 3.020749 2.591208 4.492818 2.425366 2.778150 35 H 6.284127 2.660958 4.490318 6.026021 6.335177 36 H 3.733026 5.617589 2.998141 3.325858 4.055232 37 H 2.445800 6.605169 8.070679 5.293646 6.157277 38 H 4.432134 8.173890 9.336515 7.230777 8.160569 39 H 6.776687 9.925339 11.032380 9.501236 10.452837 40 H 7.123158 8.895829 8.800160 9.049861 9.978372 41 H 4.920445 6.860521 6.531599 6.602170 7.519049 42 H 5.270037 6.508320 2.254722 3.352167 3.524774 43 H 4.698020 6.962089 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149666 0.000000 10 N 15.666265 14.235555 13.682921 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400822 12 C 1.323162 2.200120 1.340183 7.188465 14.596674 13 C 3.609621 2.432537 1.452941 4.917575 12.381840 14 C 4.478373 2.869664 2.437476 3.778645 11.382382 15 C 4.911105 3.727101 3.281302 3.577964 10.926681 16 C 5.526905 4.202083 4.193248 3.978320 11.036345 17 C 6.101104 5.144527 5.121506 4.764398 11.226571 18 C 6.363297 5.813725 5.491123 5.028788 11.068653 19 C 5.631735 5.336354 4.736907 4.990721 11.295065 20 C 4.746032 4.253405 3.528997 4.469222 11.370850 21 C 5.770483 4.327657 3.756836 2.409102 9.955492 22 C 7.078305 5.392306 5.045521 1.301668 8.877460 23 C 9.190097 7.256634 7.183279 2.307289 7.767118 24 C 9.293311 7.566139 7.257019 1.377054 6.865378 25 C 10.618517 8.979282 8.586962 2.459695 5.389597 26 C 11.799354 10.040436 9.745709 3.737183 4.831677 27 C 13.031613 11.342209 10.983318 4.876915 3.509229 28 C 13.201684 11.689224 11.194526 5.074807 2.595170 29 C 12.166365 10.800984 10.209824 4.230103 3.509806 30 C 10.840908 9.427549 8.869364 2.846608 4.832451 31 C 14.559070 13.095058 12.565347 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147045 33 H 2.151098 3.228110 2.128630 7.336014 14.520287 34 H 5.849488 4.196374 4.458597 4.074628 11.136828 35 H 7.392372 6.893791 6.575125 5.478541 10.800452 36 H 6.017954 4.873709 4.030630 2.576249 9.735543 37 H 10.051834 8.035414 8.076334 3.350232 7.729776 38 H 11.846186 9.955981 9.788984 4.091117 5.632957 39 H 13.942876 12.180172 11.882082 5.839028 3.491938 40 H 12.479349 11.273972 10.588538 4.862951 3.493083 41 H 10.062494 8.801855 8.150195 2.480955 5.648342 42 H 3.934205 3.308017 2.069228 4.966896 12.171381 43 H 4.155954 2.792346 2.085203 5.149387 12.511825 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645786 4.114392 2.695700 1.577322 0.000000 16 C 5.022975 5.027880 3.891069 2.589664 1.476503 17 C 5.728855 5.713573 4.984850 3.826591 2.448515 18 C 6.293557 5.847187 5.306367 4.376055 2.812374 19 C 5.792032 4.945250 4.520712 3.905518 2.442019 20 C 4.865554 3.897018 3.187911 2.689655 1.467348 21 C 5.470441 4.785945 2.599131 1.467190 1.586449 22 C 6.606417 6.172038 3.887732 2.619482 2.679738 23 C 8.505370 8.404720 6.089226 4.792627 4.887780 24 C 8.791762 8.376043 6.050752 4.834721 4.713081 25 C 10.189204 9.647031 7.336397 6.189852 5.938072 26 C 11.279946 10.865284 8.500151 7.333222 7.179336 27 C 12.569598 12.058051 9.711138 8.584664 8.344884 28 C 12.872850 12.166372 9.906852 8.852487 8.463207 29 C 11.938298 11.099511 8.935631 7.939747 7.447946 30 C 10.575139 9.796230 7.606914 6.570277 6.118836 31 C 14.267921 13.502823 11.268910 10.247566 9.817216 32 H 1.080241 3.137399 4.463143 4.870783 5.412418 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110789 5.455509 4.160092 2.758290 2.217646 35 H 7.345416 6.894337 6.352766 5.386157 3.812805 36 H 5.942352 4.881279 2.756780 2.175371 2.211875 37 H 9.280261 9.329199 7.031029 5.733475 5.866058 38 H 11.216788 10.978740 8.584357 7.387148 7.378719 39 H 13.423846 12.994147 10.615805 9.476096 9.294746 40 H 12.359429 11.379125 9.330685 8.420108 7.826684 41 H 9.896115 8.990447 6.912998 5.949661 5.389189 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741270 4.074192 3.658809 2.644541 22 C 3.098157 4.146367 4.664835 4.599382 3.857610 23 C 4.748972 5.607806 6.339715 6.639390 6.124059 24 C 4.809481 5.543549 5.970522 6.148642 5.720017 25 C 6.041044 6.588670 6.823309 7.024926 6.759410 26 C 7.158746 7.707355 8.051280 8.348519 8.088241 27 C 8.344418 8.780528 8.989933 9.289329 9.132090 28 C 8.571580 8.888127 8.870527 9.091361 9.043245 29 C 7.673143 7.947825 7.781442 7.900311 7.884342 30 C 6.366625 6.747108 6.681238 6.777077 6.654776 31 C 9.926486 10.166009 10.062848 10.287559 10.314728 32 H 5.547849 6.175656 6.866473 6.523651 5.705734 33 H 5.513003 6.113606 6.001918 4.919458 3.920824 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477890 4.395125 4.393092 3.715362 2.709104 37 H 5.579826 6.384016 7.202904 7.607933 7.135651 38 H 7.262744 7.902349 8.425733 8.775930 8.434522 39 H 9.230204 9.676632 9.956862 10.306509 10.140673 40 H 8.130239 8.300110 7.946773 7.990470 8.072190 41 H 5.773787 6.113660 5.892907 5.864462 5.763632 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093773 4.721072 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492870 5.521983 4.950441 3.765425 2.422061 30 C 5.133202 4.137147 3.768399 2.486312 1.400060 31 C 8.829842 7.727399 6.620205 5.705432 4.229643 32 H 6.295533 7.319424 9.048562 9.453964 10.879264 33 H 5.003079 6.456268 8.792583 8.603291 9.779580 34 H 2.953563 3.063188 4.299886 4.663539 5.987642 35 H 4.923051 5.324875 6.754088 6.299597 6.963252 36 H 1.085130 2.130242 4.480261 3.914099 4.953222 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288233 4.840315 2.737453 2.738094 2.162743 39 H 8.220313 6.865124 5.070745 4.653155 3.404466 40 H 6.953947 6.157765 5.889759 4.632821 3.404748 41 H 4.484942 3.744549 4.035291 2.679157 2.147676 42 H 2.758850 4.154233 6.485962 6.219223 7.372977 43 H 3.082864 4.119966 6.095537 6.159758 7.451683 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228055 13.598472 12.713147 11.340792 33 H 11.050920 12.175541 12.169841 11.034579 9.786472 34 H 6.960832 8.219514 8.620890 7.867411 6.542207 35 H 8.144876 8.962709 8.750713 7.670932 6.703686 36 H 6.255093 7.325344 7.327839 6.258824 4.971156 37 H 2.922574 4.252546 5.282352 5.303565 4.304192 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613421 9.736015 9.783837 8.717463 7.449373 43 H 8.518316 9.747074 10.032153 9.150846 7.832925 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458598 4.166973 0.000000 34 H 10.007308 5.504152 6.080852 0.000000 35 H 9.852597 7.880579 6.996264 4.191200 0.000000 36 H 8.645973 6.865242 4.864261 3.963092 5.178130 37 H 6.621974 9.745319 9.770928 5.004972 7.557740 38 H 4.582942 11.781759 11.257380 6.905437 8.589139 39 H 2.675683 14.045636 13.147811 9.024877 9.916970 40 H 2.676306 13.174993 11.220814 8.448521 7.758060 41 H 4.595895 10.705859 8.914703 6.105133 5.945622 42 H 11.092694 5.195692 2.573310 4.785259 6.272272 43 H 11.397121 4.810911 3.530610 4.753936 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591424 2.279747 0.000000 39 H 8.314083 4.705931 2.453801 0.000000 40 H 6.590663 6.321155 4.956566 4.303187 0.000000 41 H 4.194764 4.776277 4.296264 4.955353 2.475341 42 H 2.491784 7.491343 8.824365 10.690121 8.997714 43 H 3.227621 6.971415 8.518962 10.597349 9.609586 41 42 43 41 H 0.000000 42 H 6.657718 0.000000 43 H 7.235471 1.775805 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): 0.3258613 0.0643692 0.0619615 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 2863.8725778537 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 = 2863.8384298711 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.66D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2891 950. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001287 -0.000000233 -0.000000129 2 9 -0.000000266 -0.000001678 0.000000012 3 9 -0.000001130 0.000001187 0.000000117 4 8 0.000001081 0.000000647 -0.000000097 5 1 0.000001213 0.000000769 -0.000000125 6 7 -0.000000012 0.000002012 0.000000039 7 7 0.000000905 0.000001391 -0.000000094 8 7 0.000000337 0.000001821 0.000000055 9 7 0.000000154 -0.000000160 -0.000000031 10 7 -0.000000996 -0.000001932 0.000000181 11 6 0.000000729 0.000001646 -0.000000166 12 6 -0.000000286 0.000002109 -0.000000094 13 6 0.000000222 0.000001688 -0.000000025 14 6 0.000000414 0.000000947 0.000000021 15 6 -0.000000360 0.000000167 -0.000000017 16 6 0.000000040 -0.000000478 0.000000028 17 6 -0.000000421 -0.000000955 0.000000054 18 6 -0.000001308 -0.000000909 0.000000106 19 6 -0.000001573 -0.000000026 0.000000115 20 6 -0.000001026 0.000000301 0.000000158 21 6 -0.000000025 0.000000582 -0.000000008 22 6 0.000000437 0.000000080 -0.000000026 23 6 0.000001178 -0.000000758 -0.000000126 24 6 0.000000494 -0.000000565 -0.000000056 25 6 0.000000183 -0.000000884 -0.000000017 26 6 0.000000561 -0.000001241 -0.000000025 27 6 0.000000305 -0.000001393 -0.000000020 28 6 -0.000000447 -0.000001378 0.000000147 29 6 -0.000000875 -0.000001158 0.000000218 30 6 -0.000000527 -0.000000760 0.000000101 31 6 -0.000000664 -0.000001833 -0.000000190 32 1 0.000001051 0.000001441 -0.000000091 33 1 -0.000000743 0.000002368 0.000000062 34 1 0.000000609 -0.000000588 -0.000000054 35 1 -0.000001627 -0.000001358 0.000000132 36 1 -0.000000443 0.000000918 0.000000028 37 1 0.000001635 -0.000001063 -0.000000143 38 1 0.000001176 -0.000001277 -0.000000138 39 1 0.000000656 -0.000001772 -0.000000096 40 1 -0.000001420 -0.000001057 0.000000150 41 1 -0.000000886 -0.000000541 0.000000097 42 1 -0.000000307 0.000001895 0.000000018 43 1 0.000000675 0.000002025 -0.000000072 ------------------------------------------------------------------- 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 0.000000396 RMS 0.000000092 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 25 123 DE= 6.09D-11 DEPred=-7.06D-12 R=-8.63D+00 Trust test=-8.63D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00246 0.00372 0.00940 0.01106 Eigenvalues --- 0.01251 0.01505 0.01531 0.01625 0.01813 Eigenvalues --- 0.01876 0.01947 0.02008 0.02054 0.02101 Eigenvalues --- 0.02124 0.02153 0.02166 0.02193 0.02202 Eigenvalues --- 0.02212 0.02224 0.02259 0.02278 0.02439 Eigenvalues --- 0.02514 0.02526 0.02593 0.02632 0.02852 Eigenvalues --- 0.03023 0.03564 0.04966 0.05343 0.05600 Eigenvalues --- 0.05786 0.06228 0.06617 0.07244 0.07544 Eigenvalues --- 0.08099 0.08344 0.09411 0.10476 0.12431 Eigenvalues --- 0.13149 0.15143 0.15732 0.15875 0.15965 Eigenvalues --- 0.15999 0.16007 0.16018 0.16066 0.16212 Eigenvalues --- 0.16848 0.17721 0.18352 0.20460 0.21105 Eigenvalues --- 0.21993 0.22278 0.22909 0.23017 0.23924 Eigenvalues --- 0.24152 0.24389 0.24718 0.24923 0.25003 Eigenvalues --- 0.25053 0.25653 0.26008 0.26823 0.28729 Eigenvalues --- 0.28943 0.29827 0.30648 0.31622 0.32284 Eigenvalues --- 0.32343 0.33322 0.34395 0.34818 0.34983 Eigenvalues --- 0.35067 0.35221 0.35293 0.35379 0.35428 Eigenvalues --- 0.35460 0.35550 0.35598 0.35773 0.35857 Eigenvalues --- 0.35987 0.36255 0.36744 0.40704 0.41362 Eigenvalues --- 0.42373 0.42554 0.44183 0.45866 0.46487 Eigenvalues --- 0.46665 0.47821 0.48321 0.48958 0.49361 Eigenvalues --- 0.50491 0.51329 0.51790 0.53027 0.53792 Eigenvalues --- 0.54690 0.56805 0.57592 0.58413 0.60489 Eigenvalues --- 0.64856 0.68199 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.41260154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20410 0.79590 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 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.342296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726952 5.241216 7.313463 2 9 0 -1.081502 8.017221 3.886933 3 9 0 3.942245 9.708325 4.065606 4 8 0 3.113866 5.632783 4.849589 5 1 0 3.282213 5.418405 3.910325 6 7 0 5.206583 7.486684 0.927435 7 7 0 4.349681 6.049020 2.434246 8 7 0 4.957405 7.084167 3.062043 9 7 0 2.067104 7.504715 8.473852 10 7 0 -0.540316 9.410990 15.373957 11 6 0 4.523218 6.339405 1.157371 12 6 0 5.457247 7.928534 2.149193 13 6 0 4.960821 7.154146 4.513293 14 6 0 3.562572 6.916578 5.053937 15 6 0 2.450213 8.030544 4.955531 16 6 0 1.092335 7.559644 4.617184 17 6 0 0.152974 8.435606 4.211327 18 6 0 0.395534 9.854192 4.353827 19 6 0 1.685241 10.264611 4.333260 20 6 0 2.693380 9.394644 4.472613 21 6 0 3.119391 7.537974 6.306974 22 6 0 2.338106 6.871785 7.369182 23 6 0 1.066714 5.465522 8.879431 24 6 0 1.345897 6.720247 9.346062 25 6 0 0.942436 7.281839 10.649984 26 6 0 0.409320 6.470497 11.659552 27 6 0 0.024227 7.012942 12.874888 28 6 0 0.174649 8.386438 13.099308 29 6 0 0.712783 9.206880 12.101829 30 6 0 1.092268 8.653148 10.889213 31 6 0 -0.220665 8.953032 14.357300 32 1 0 4.143877 5.700323 0.373409 33 1 0 5.982949 8.833394 2.414329 34 1 0 0.856068 6.508075 4.713168 35 1 0 -0.443249 10.491881 4.628141 36 1 0 3.765250 8.310247 6.711902 37 1 0 0.508605 4.673550 9.356824 38 1 0 0.301168 5.402498 11.506903 39 1 0 -0.386250 6.377520 13.651182 40 1 0 0.829938 10.270107 12.277838 41 1 0 1.509374 9.282312 10.112211 42 1 0 5.360598 8.120236 4.807237 43 1 0 5.603779 6.364115 4.909148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228262 0.000000 3 F 5.950727 5.303752 0.000000 4 O 2.854388 4.920707 4.232125 0.000000 5 H 3.745875 5.079015 4.343174 0.978015 0.000000 6 N 7.611263 6.969944 4.047513 4.816607 4.108359 7 N 5.598037 5.956666 4.027140 2.744882 1.927687 8 N 5.648617 6.165990 2.987289 2.949657 2.510103 9 N 2.566249 5.587146 5.273014 4.211309 5.162844 10 N 9.354094 11.583919 12.168013 11.763937 12.726638 11 C 6.850007 6.455886 4.488316 4.014731 3.157071 12 C 6.914221 6.766302 3.022503 4.249004 3.759402 13 C 4.685954 6.135707 2.785992 2.416379 2.488794 14 C 3.358839 4.913322 2.985766 1.375219 1.905511 15 C 3.723346 3.689863 2.415175 2.490164 2.933931 16 C 3.612170 2.338420 3.611517 2.802390 3.143265 17 C 4.722794 1.343208 3.999953 4.126751 4.357320 18 C 5.640184 2.402934 3.561391 5.045335 5.310914 19 C 5.841049 3.592330 2.339906 4.874566 5.120049 20 C 5.124001 4.060794 1.350449 3.804014 4.058740 21 C 2.868275 4.871732 3.226646 2.398699 3.203593 22 C 1.742231 5.013163 4.640348 2.912950 3.868764 23 C 1.714200 6.004251 7.031569 4.523100 5.440833 24 C 2.542478 6.113632 6.599457 4.952430 5.915348 25 C 3.988982 7.097603 7.631560 6.409296 7.373597 26 C 4.704867 8.064026 8.979594 7.375089 8.331322 27 C 6.080110 9.111232 10.010964 8.709543 9.670595 28 C 6.765949 9.304950 9.876737 9.180386 10.144140 29 C 6.299482 8.492305 8.675352 8.434118 9.383775 30 C 4.982980 7.359456 7.469763 7.048867 7.997768 31 C 8.196733 10.547292 11.127409 10.608474 11.571647 32 H 7.363196 6.709505 5.453169 4.593655 3.651263 33 H 7.417464 7.262311 2.767074 4.940247 4.603708 34 H 3.020746 2.591208 4.492819 2.425366 2.778150 35 H 6.284124 2.660958 4.490318 6.026021 6.335178 36 H 3.733027 5.617590 2.998137 3.325857 4.055232 37 H 2.445800 6.605171 8.070677 5.293646 6.157277 38 H 4.432134 8.173891 9.336513 7.230777 8.160568 39 H 6.776687 9.925348 11.032379 9.501236 10.452837 40 H 7.123159 8.895863 8.800159 9.049861 9.978373 41 H 4.920446 6.860552 6.531598 6.602170 7.519050 42 H 5.270039 6.508320 2.254721 3.352167 3.524774 43 H 4.698024 6.962088 3.828315 2.595778 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618614 6.149665 0.000000 10 N 15.666263 14.235556 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400822 12 C 1.323162 2.200120 1.340183 7.188463 14.596671 13 C 3.609621 2.432537 1.452941 4.917573 12.381836 14 C 4.478371 2.869665 2.437475 3.778644 11.382381 15 C 4.911102 3.727103 3.281302 3.577967 10.926687 16 C 5.526899 4.202084 4.193246 3.978326 11.036358 17 C 6.101096 5.144528 5.121504 4.764406 11.226590 18 C 6.363289 5.813726 5.491121 5.028797 11.068673 19 C 5.631729 5.336357 4.736906 4.990727 11.295077 20 C 4.746029 4.253408 3.528998 4.469225 11.370856 21 C 5.770481 4.327658 3.756836 2.409102 9.955492 22 C 7.078303 5.392307 5.045521 1.301668 8.877460 23 C 9.190095 7.256635 7.183279 2.307289 7.767119 24 C 9.293310 7.566140 7.257019 1.377054 6.865378 25 C 10.618515 8.979282 8.586961 2.459695 5.389597 26 C 11.799353 10.040437 9.745709 3.737184 4.831678 27 C 13.031611 11.342210 10.983317 4.876916 3.509229 28 C 13.201683 11.689225 11.194524 5.074807 2.595170 29 C 12.166363 10.800985 10.209821 4.230102 3.509807 30 C 10.840906 9.427550 8.869362 2.846607 4.832451 31 C 14.559069 13.095059 12.565345 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147048 33 H 2.151098 3.228110 2.128630 7.336011 14.520281 34 H 5.849482 4.196374 4.458595 4.074634 11.136841 35 H 7.392363 6.893792 6.575123 5.478551 10.800477 36 H 6.017953 4.873711 4.030630 2.576247 9.735539 37 H 10.051832 8.035414 8.076334 3.350232 7.729777 38 H 11.846184 9.955982 9.788985 4.091118 5.632957 39 H 13.942875 12.180173 11.882082 5.839029 3.491938 40 H 12.479348 11.273973 10.588535 4.862950 3.493083 41 H 10.062492 8.801856 8.150192 2.480954 5.648341 42 H 3.934205 3.308017 2.069228 4.966895 12.171377 43 H 4.155955 2.792344 2.085203 5.149384 12.511818 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645786 4.114388 2.695701 1.577322 0.000000 16 C 5.022972 5.027874 3.891068 2.589664 1.476503 17 C 5.728852 5.713565 4.984849 3.826591 2.448515 18 C 6.293555 5.847179 5.306367 4.376055 2.812374 19 C 5.792031 4.945243 4.520712 3.905518 2.442020 20 C 4.865555 3.897014 3.187911 2.689655 1.467348 21 C 5.470440 4.785943 2.599131 1.467190 1.586449 22 C 6.606417 6.172036 3.887732 2.619482 2.679739 23 C 8.505369 8.404719 6.089226 4.792627 4.887780 24 C 8.791762 8.376041 6.050752 4.834721 4.713083 25 C 10.189204 9.647029 7.336395 6.189852 5.938075 26 C 11.279945 10.865282 8.500151 7.333222 7.179338 27 C 12.569598 12.058049 9.711137 8.584664 8.344887 28 C 12.872850 12.166369 9.906848 8.852487 8.463212 29 C 11.938299 11.099507 8.935626 7.939746 7.447952 30 C 10.575139 9.796226 7.606909 6.570276 6.118842 31 C 14.267922 13.502820 11.268907 10.247565 9.817221 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110786 5.455503 4.160091 2.758290 2.217646 35 H 7.345413 6.894329 6.352766 5.386157 3.812805 36 H 5.942353 4.881277 2.756781 2.175371 2.211875 37 H 9.280260 9.329197 7.031030 5.733475 5.866058 38 H 11.216788 10.978740 8.584359 7.387149 7.378719 39 H 13.423846 12.994146 10.615805 9.476096 9.294748 40 H 12.359431 11.379121 9.330678 8.420106 7.826692 41 H 9.896116 8.990442 6.912992 5.949660 5.389197 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098159 4.146370 4.664837 4.599383 3.857610 23 C 4.748974 5.607808 6.339717 6.639390 6.124058 24 C 4.809487 5.543557 5.970529 6.148646 5.720019 25 C 6.041052 6.588682 6.823320 7.024934 6.759413 26 C 7.158750 7.707362 8.051286 8.348523 8.088243 27 C 8.344424 8.780537 8.989942 9.289335 9.132093 28 C 8.571591 8.888143 8.870544 9.091371 9.043249 29 C 7.673158 7.947846 7.781465 7.900325 7.884348 30 C 6.366639 6.747129 6.681258 6.777090 6.654782 31 C 9.926498 10.166027 10.062866 10.287570 10.314733 32 H 5.547848 6.175654 6.866471 6.523652 5.705736 33 H 5.512995 6.113595 6.001907 4.919449 3.920816 34 H 1.082050 2.112240 3.396722 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477890 4.395125 4.393093 3.715362 2.709103 37 H 5.579827 6.384017 7.202904 7.607933 7.135650 38 H 7.262744 7.902350 8.425734 8.775931 8.434521 39 H 9.230208 9.676638 9.956869 10.306513 10.140675 40 H 8.130257 8.300137 7.946801 7.990488 8.072199 41 H 5.773805 6.113686 5.892934 5.864479 5.763640 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508344 1.400613 27 C 7.279642 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521982 4.950442 3.765425 2.422061 30 C 5.133201 4.137147 3.768400 2.486312 1.400060 31 C 8.829842 7.727399 6.620205 5.705432 4.229643 32 H 6.295533 7.319424 9.048562 9.453964 10.879265 33 H 5.003076 6.456265 8.792580 8.603288 9.779576 34 H 2.953564 3.063190 4.299888 4.663545 5.987650 35 H 4.923053 5.324879 6.754090 6.299606 6.963267 36 H 1.085130 2.130242 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288235 4.840316 2.737452 2.738094 2.162743 39 H 8.220313 6.865125 5.070745 4.653155 3.404466 40 H 6.953945 6.157765 5.889760 4.632821 3.404748 41 H 4.484940 3.744548 4.035292 2.679157 2.147676 42 H 2.758850 4.154233 6.485963 6.219222 7.372975 43 H 3.082864 4.119966 6.095538 6.159756 7.451680 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598474 12.713150 11.340795 33 H 11.050918 12.175538 12.169836 11.034573 9.786466 34 H 6.960837 8.219521 8.620901 7.867425 6.542221 35 H 8.144885 8.962722 8.750735 7.670961 6.703713 36 H 6.255093 7.325343 7.327836 6.258819 4.971150 37 H 2.922573 4.252546 5.282353 5.303567 4.304193 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613421 9.736014 9.783833 8.717457 7.449367 43 H 8.518315 9.747072 10.032147 9.150837 7.832917 31 32 33 34 35 31 C 0.000000 32 H 15.005950 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007320 5.504150 6.080845 0.000000 35 H 9.852621 7.880577 6.996253 4.191200 0.000000 36 H 8.645970 6.865243 4.864258 3.963092 5.178131 37 H 6.621975 9.745318 9.770926 5.004973 7.557741 38 H 4.582942 11.781758 11.257379 6.905437 8.589141 39 H 2.675683 14.045636 13.147809 9.024881 9.916979 40 H 2.676306 13.174997 11.220806 8.448538 7.758096 41 H 4.595894 10.705863 8.914695 6.105150 5.945655 42 H 11.092689 5.195692 2.573310 4.785259 6.272273 43 H 11.397115 4.810910 3.530613 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591427 2.279745 0.000000 39 H 8.314084 4.705931 2.453801 0.000000 40 H 6.590656 6.321157 4.956566 4.303187 0.000000 41 H 4.194757 4.776279 4.296264 4.955353 2.475341 42 H 2.491785 7.491344 8.824368 10.690121 8.997706 43 H 3.227622 6.971416 8.518966 10.597348 9.609575 41 42 43 41 H 0.000000 42 H 6.657709 0.000000 43 H 7.235461 1.775805 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): 0.3258610 0.0643691 0.0619615 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 2863.8724113726 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 = 2863.8382633938 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1700 218. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001333 -0.000000270 -0.000000113 2 9 -0.000000287 -0.000001666 0.000000043 3 9 -0.000001095 0.000001182 0.000000036 4 8 0.000001091 0.000000638 -0.000000103 5 1 0.000001201 0.000000782 -0.000000130 6 7 0.000000063 0.000001987 0.000000030 7 7 0.000000754 0.000001472 -0.000000074 8 7 0.000000332 0.000001818 0.000000016 9 7 0.000000077 -0.000000145 -0.000000062 10 7 -0.000001006 -0.000001952 0.000000099 11 6 0.000000683 0.000001667 -0.000000154 12 6 -0.000000188 0.000002048 -0.000000059 13 6 0.000000226 0.000001690 -0.000000017 14 6 0.000000375 0.000000952 -0.000000028 15 6 -0.000000308 0.000000094 0.000000021 16 6 0.000000033 -0.000000467 -0.000000004 17 6 -0.000000394 -0.000001002 0.000000052 18 6 -0.000001305 -0.000000834 0.000000147 19 6 -0.000001667 -0.000000026 0.000000118 20 6 -0.000001005 0.000000318 0.000000162 21 6 -0.000000025 0.000000588 -0.000000018 22 6 0.000000427 0.000000098 0.000000009 23 6 0.000001209 -0.000000768 -0.000000107 24 6 0.000000505 -0.000000545 -0.000000065 25 6 0.000000182 -0.000000891 0.000000009 26 6 0.000000669 -0.000001249 -0.000000035 27 6 0.000000366 -0.000001486 -0.000000011 28 6 -0.000000438 -0.000001411 0.000000056 29 6 -0.000000933 -0.000001087 0.000000120 30 6 -0.000000598 -0.000000785 0.000000056 31 6 -0.000000720 -0.000001743 0.000000041 32 1 0.000001027 0.000001455 -0.000000093 33 1 -0.000000706 0.000002346 0.000000058 34 1 0.000000610 -0.000000576 -0.000000055 35 1 -0.000001605 -0.000001377 0.000000164 36 1 -0.000000420 0.000000912 0.000000038 37 1 0.000001642 -0.000001064 -0.000000139 38 1 0.000001255 -0.000001280 -0.000000103 39 1 0.000000712 -0.000001782 -0.000000050 40 1 -0.000001504 -0.000001032 0.000000133 41 1 -0.000000947 -0.000000529 0.000000075 42 1 -0.000000310 0.000001892 0.000000014 43 1 0.000000686 0.000002027 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 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 0.000000152 RMS 0.000000041 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 25 124 DE= 9.09D-13 DEPred=-2.34D-11 R=-3.88D-02 Trust test=-3.88D-02 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.58443988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76055 0.23945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 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 -3.14021 0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.584174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726960 5.241213 7.313466 2 9 0 -1.081504 8.017218 3.886944 3 9 0 3.942242 9.708322 4.065602 4 8 0 3.113867 5.632781 4.849588 5 1 0 3.282208 5.418407 3.910323 6 7 0 5.206589 7.486686 0.927433 7 7 0 4.349669 6.049029 2.434241 8 7 0 4.957404 7.084169 3.062040 9 7 0 2.067107 7.504714 8.473852 10 7 0 -0.540326 9.410996 15.373950 11 6 0 4.523210 6.339415 1.157367 12 6 0 5.457256 7.928531 2.149193 13 6 0 4.960822 7.154145 4.513291 14 6 0 3.562573 6.916577 5.053936 15 6 0 2.450214 8.030542 4.955533 16 6 0 1.092335 7.559641 4.617188 17 6 0 0.152973 8.435603 4.211335 18 6 0 0.395533 9.854190 4.353834 19 6 0 1.685239 10.264608 4.333263 20 6 0 2.693379 9.394642 4.472613 21 6 0 3.119393 7.537972 6.306975 22 6 0 2.338111 6.871783 7.369183 23 6 0 1.066721 5.465519 8.879434 24 6 0 1.345901 6.720246 9.346063 25 6 0 0.942438 7.281839 10.649983 26 6 0 0.409317 6.470499 11.659551 27 6 0 0.024222 7.012945 12.874885 28 6 0 0.174645 8.386441 13.099305 29 6 0 0.712783 9.206881 12.101826 30 6 0 1.092270 8.653148 10.889212 31 6 0 -0.220672 8.953036 14.357295 32 1 0 4.143863 5.700338 0.373404 33 1 0 5.982968 8.833385 2.414330 34 1 0 0.856069 6.508073 4.713173 35 1 0 -0.443249 10.491877 4.628152 36 1 0 3.765253 8.310246 6.711902 37 1 0 0.508613 4.673547 9.356828 38 1 0 0.301164 5.402500 11.506903 39 1 0 -0.386259 6.377524 13.651178 40 1 0 0.829939 10.270108 12.277835 41 1 0 1.509380 9.282311 10.112211 42 1 0 5.360599 8.120235 4.807235 43 1 0 5.603780 6.364114 4.909143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228263 0.000000 3 F 5.950729 5.303751 0.000000 4 O 2.854389 4.920708 4.232124 0.000000 5 H 3.745875 5.079011 4.343171 0.978015 0.000000 6 N 7.611267 6.969955 4.047510 4.816612 4.108364 7 N 5.598036 5.956656 4.027128 2.744881 1.927687 8 N 5.648618 6.165992 2.987284 2.949658 2.510105 9 N 2.566249 5.587141 5.273016 4.211309 5.162843 10 N 9.354094 11.583903 12.168014 11.763938 12.726637 11 C 6.850009 6.455884 4.488306 4.014733 3.157073 12 C 6.914225 6.766315 3.022507 4.249008 3.759406 13 C 4.685953 6.135708 2.785992 2.416379 2.488795 14 C 3.358839 4.913322 2.985766 1.375219 1.905510 15 C 3.723346 3.689864 2.415175 2.490164 2.933927 16 C 3.612170 2.338420 3.611516 2.802391 3.143261 17 C 4.722794 1.343208 3.999952 4.126751 4.357315 18 C 5.640184 2.402934 3.561391 5.045335 5.310910 19 C 5.841049 3.592329 2.339906 4.874566 5.120045 20 C 5.124002 4.060794 1.350449 3.804013 4.058736 21 C 2.868275 4.871731 3.226647 2.398699 3.203592 22 C 1.742231 5.013161 4.640350 2.912951 3.868764 23 C 1.714200 6.004248 7.031570 4.523100 5.440833 24 C 2.542478 6.113625 6.599459 4.952430 5.915347 25 C 3.988982 7.097593 7.631562 6.409296 7.373596 26 C 4.704868 8.064013 8.979595 7.375090 8.331322 27 C 6.080110 9.111218 10.010966 8.709544 9.670595 28 C 6.765950 9.304936 9.876738 9.180387 10.144139 29 C 6.299482 8.492294 8.675354 8.434118 9.383774 30 C 4.982980 7.359447 7.469765 7.048867 7.997766 31 C 8.196733 10.547276 11.127411 10.608474 11.571646 32 H 7.363198 6.709497 5.453156 4.593657 3.651265 33 H 7.417469 7.262333 2.767088 4.940251 4.603713 34 H 3.020747 2.591208 4.492818 2.425366 2.778146 35 H 6.284123 2.660958 4.490318 6.026021 6.335173 36 H 3.733026 5.617589 2.998141 3.325858 4.055232 37 H 2.445800 6.605168 8.070679 5.293646 6.157277 38 H 4.432134 8.173879 9.336515 7.230779 8.160570 39 H 6.776687 9.925333 11.032380 9.501237 10.452837 40 H 7.123159 8.895852 8.800160 9.049861 9.978371 41 H 4.920446 6.860546 6.531599 6.602169 7.519048 42 H 5.270038 6.508321 2.254723 3.352167 3.524775 43 H 4.698023 6.962088 3.828316 2.595777 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618611 6.149665 0.000000 10 N 15.666265 14.235552 13.682919 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400820 12 C 1.323162 2.200120 1.340183 7.188467 14.596674 13 C 3.609621 2.432537 1.452941 4.917574 12.381838 14 C 4.478374 2.869662 2.437476 3.778644 11.382381 15 C 4.911106 3.727094 3.281301 3.577966 10.926683 16 C 5.526907 4.202075 4.193247 3.978323 11.036350 17 C 6.101105 5.144517 5.121505 4.764402 11.226578 18 C 6.363297 5.813714 5.491121 5.028792 11.068659 19 C 5.631735 5.336345 4.736905 4.990723 11.295068 20 C 4.746032 4.253396 3.528995 4.469224 11.370852 21 C 5.770484 4.327654 3.756836 2.409102 9.955492 22 C 7.078306 5.392304 5.045521 1.301668 8.877460 23 C 9.190099 7.256634 7.183279 2.307289 7.767119 24 C 9.293313 7.566137 7.257019 1.377054 6.865378 25 C 10.618518 8.979280 8.586961 2.459695 5.389597 26 C 11.799356 10.040436 9.745711 3.737184 4.831677 27 C 13.031614 11.342208 10.983319 4.876916 3.509229 28 C 13.201685 11.689222 11.194525 5.074807 2.595170 29 C 12.166364 10.800980 10.209821 4.230102 3.509806 30 C 10.840908 9.427545 8.869361 2.846607 4.832451 31 C 14.559070 13.095056 12.565346 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147043 33 H 2.151098 3.228110 2.128630 7.336017 14.520288 34 H 5.849490 4.196367 4.458596 4.074631 11.136834 35 H 7.392372 6.893780 6.575123 5.478544 10.800459 36 H 6.017954 4.873707 4.030630 2.576248 9.735540 37 H 10.051837 8.035413 8.076335 3.350232 7.729778 38 H 11.846189 9.955982 9.788988 4.091118 5.632957 39 H 13.942879 12.180172 11.882084 5.839029 3.491938 40 H 12.479348 11.273968 10.588534 4.862949 3.493083 41 H 10.062492 8.801850 8.150190 2.480953 5.648341 42 H 3.934205 3.308017 2.069228 4.966894 12.171378 43 H 4.155953 2.792349 2.085203 5.149386 12.511823 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645782 4.114395 2.695700 1.577322 0.000000 16 C 5.022969 5.027884 3.891068 2.589664 1.476503 17 C 5.728848 5.713578 4.984849 3.826590 2.448515 18 C 6.293549 5.847191 5.306367 4.376055 2.812374 19 C 5.792024 4.945254 4.520712 3.905518 2.442019 20 C 4.865548 3.897022 3.187911 2.689655 1.467348 21 C 5.470439 4.785947 2.599131 1.467190 1.586449 22 C 6.606417 6.172040 3.887732 2.619482 2.679739 23 C 8.505370 8.404723 6.089226 4.792627 4.887780 24 C 8.791761 8.376045 6.050752 4.834722 4.713082 25 C 10.189203 9.647032 7.336396 6.189852 5.938073 26 C 11.279946 10.865287 8.500153 7.333223 7.179336 27 C 12.569598 12.058053 9.711139 8.584665 8.344884 28 C 12.872848 12.166373 9.906850 8.852487 8.463209 29 C 11.938296 11.099510 8.935627 7.939745 7.447950 30 C 10.575137 9.796229 7.606909 6.570275 6.118839 31 C 14.267920 13.502823 11.268909 10.247566 9.817218 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062017 4.425225 34 H 5.110785 5.455513 4.160092 2.758290 2.217646 35 H 7.345408 6.894342 6.352766 5.386157 3.812805 36 H 5.942351 4.881280 2.756781 2.175372 2.211875 37 H 9.280262 9.329201 7.031030 5.733475 5.866058 38 H 11.216790 10.978745 8.584362 7.387151 7.378717 39 H 13.423847 12.994151 10.615809 9.476097 9.294746 40 H 12.359426 11.379123 9.330678 8.420106 7.826689 41 H 9.896112 8.990445 6.912991 5.949659 5.389195 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904366 3.175878 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741270 4.074192 3.658809 2.644540 22 C 3.098158 4.146368 4.664835 4.599382 3.857610 23 C 4.748972 5.607806 6.339714 6.639389 6.124058 24 C 4.809484 5.543552 5.970523 6.148643 5.720018 25 C 6.041048 6.588674 6.823312 7.024928 6.759411 26 C 7.158744 7.707352 8.051277 8.348517 8.088240 27 C 8.344417 8.780527 8.989931 9.289327 9.132090 28 C 8.571584 8.888133 8.870532 9.091364 9.043246 29 C 7.673152 7.947837 7.781455 7.900318 7.884346 30 C 6.366634 6.747122 6.681250 6.777084 6.654780 31 C 9.926490 10.166015 10.062853 10.287562 10.314730 32 H 5.547841 6.175645 6.866461 6.523640 5.705725 33 H 5.513012 6.113616 6.001929 4.919470 3.920833 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395124 4.393092 3.715361 2.709103 37 H 5.579826 6.384015 7.202902 7.607931 7.135650 38 H 7.262739 7.902341 8.425725 8.775925 8.434520 39 H 9.230201 9.676627 9.956857 10.306506 10.140672 40 H 8.130252 8.300128 7.946791 7.990481 8.072196 41 H 5.773802 6.113681 5.892928 5.864475 5.763639 42 H 4.309114 5.251088 5.278641 4.281502 2.974919 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451657 6.309443 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950442 3.765425 2.422061 30 C 5.133200 4.137147 3.768400 2.486312 1.400060 31 C 8.829842 7.727399 6.620206 5.705432 4.229643 32 H 6.295530 7.319423 9.048562 9.453963 10.879262 33 H 5.003083 6.456271 8.792586 8.603294 9.779582 34 H 2.953564 3.063189 4.299886 4.663542 5.987645 35 H 4.923050 5.324876 6.754086 6.299599 6.963256 36 H 1.085130 2.130241 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288236 4.840317 2.737452 2.738094 2.162743 39 H 8.220314 6.865125 5.070744 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632821 3.404748 41 H 4.484939 3.744548 4.035292 2.679157 2.147676 42 H 2.758850 4.154232 6.485962 6.219222 7.372975 43 H 3.082864 4.119966 6.095538 6.159758 7.451683 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912896 13.228054 13.598470 12.713145 11.340790 33 H 11.050925 12.175545 12.169843 11.034579 9.786472 34 H 6.960831 8.219515 8.620895 7.867420 6.542217 35 H 8.144871 8.962707 8.750719 7.670947 6.703701 36 H 6.255095 7.325345 7.327837 6.258819 4.971150 37 H 2.922573 4.252546 5.282353 5.303567 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392173 2.144488 1.083308 42 H 8.613423 9.736015 9.783834 8.717457 7.449367 43 H 8.518320 9.747077 10.032152 9.150840 7.832919 31 32 33 34 35 31 C 0.000000 32 H 15.005946 0.000000 33 H 13.458599 4.166973 0.000000 34 H 10.007313 5.504145 6.080859 0.000000 35 H 9.852603 7.880567 6.996276 4.191200 0.000000 36 H 8.645971 6.865240 4.864264 3.963092 5.178129 37 H 6.621975 9.745319 9.770931 5.004972 7.557737 38 H 4.582942 11.781759 11.257386 6.905431 8.589128 39 H 2.675683 14.045635 13.147816 9.024875 9.916962 40 H 2.676306 13.174990 11.220812 8.448533 7.758083 41 H 4.595894 10.705857 8.914701 6.105148 5.945646 42 H 11.092691 5.195692 2.573310 4.785260 6.272273 43 H 11.397120 4.810914 3.530606 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591429 2.279743 0.000000 39 H 8.314086 4.705930 2.453801 0.000000 40 H 6.590656 6.321158 4.956566 4.303187 0.000000 41 H 4.194755 4.776280 4.296264 4.955353 2.475341 42 H 2.491784 7.491343 8.824370 10.690124 8.997705 43 H 3.227623 6.971416 8.518971 10.597354 9.609577 41 42 43 41 H 0.000000 42 H 6.657707 0.000000 43 H 7.235461 1.775805 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): 0.3258613 0.0643692 0.0619615 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 2863.8725976499 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 = 2863.8384496663 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000011 -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 1349. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3066 2921. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001325 -0.000000250 -0.000000130 2 9 -0.000000274 -0.000001679 0.000000008 3 9 -0.000001172 0.000001161 0.000000125 4 8 0.000001056 0.000000643 -0.000000091 5 1 0.000001219 0.000000763 -0.000000127 6 7 -0.000000025 0.000002041 -0.000000002 7 7 0.000000968 0.000001377 -0.000000097 8 7 0.000000315 0.000001808 -0.000000001 9 7 0.000000070 -0.000000132 -0.000000003 10 7 -0.000000989 -0.000001943 0.000000172 11 6 0.000000732 0.000001593 -0.000000104 12 6 -0.000000323 0.000002142 -0.000000012 13 6 0.000000217 0.000001690 -0.000000038 14 6 0.000000423 0.000000952 -0.000000007 15 6 -0.000000332 0.000000206 0.000000011 16 6 0.000000026 -0.000000479 0.000000018 17 6 -0.000000449 -0.000000966 0.000000069 18 6 -0.000001315 -0.000000886 0.000000096 19 6 -0.000001491 -0.000000110 0.000000139 20 6 -0.000001032 0.000000389 0.000000116 21 6 0.000000024 0.000000547 -0.000000000 22 6 0.000000394 0.000000078 -0.000000054 23 6 0.000001149 -0.000000720 -0.000000125 24 6 0.000000531 -0.000000589 -0.000000041 25 6 0.000000172 -0.000000891 -0.000000013 26 6 0.000000610 -0.000001247 -0.000000024 27 6 0.000000358 -0.000001434 -0.000000004 28 6 -0.000000438 -0.000001399 0.000000133 29 6 -0.000000919 -0.000001129 0.000000155 30 6 -0.000000576 -0.000000758 0.000000071 31 6 -0.000000692 -0.000001798 -0.000000132 32 1 0.000001064 0.000001432 -0.000000102 33 1 -0.000000745 0.000002387 0.000000050 34 1 0.000000600 -0.000000613 -0.000000054 35 1 -0.000001635 -0.000001342 0.000000145 36 1 -0.000000412 0.000000913 0.000000019 37 1 0.000001650 -0.000001054 -0.000000145 38 1 0.000001243 -0.000001283 -0.000000110 39 1 0.000000716 -0.000001785 -0.000000068 40 1 -0.000001474 -0.000001037 0.000000129 41 1 -0.000000940 -0.000000534 0.000000082 42 1 -0.000000300 0.000001897 0.000000017 43 1 0.000000671 0.000002036 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 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 0.000000248 RMS 0.000000054 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= -2.36D-11 DEPred=-4.58D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.66179486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 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2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 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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 0.000047 0.000004 NO Predicted change in Energy=-3.445072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726904 5.241238 7.313447 2 9 0 -1.081499 8.017189 3.886857 3 9 0 3.942231 9.708338 4.065617 4 8 0 3.113869 5.632790 4.849597 5 1 0 3.282237 5.418400 3.910340 6 7 0 5.206585 7.486685 0.927452 7 7 0 4.349734 6.048998 2.434269 8 7 0 4.957418 7.084172 3.062062 9 7 0 2.067087 7.504723 8.473852 10 7 0 -0.540240 9.410967 15.374000 11 6 0 4.523263 6.339382 1.157393 12 6 0 5.457228 7.928553 2.149209 13 6 0 4.960819 7.154163 4.513312 14 6 0 3.562565 6.916590 5.053942 15 6 0 2.450197 8.030546 4.955516 16 6 0 1.092329 7.559633 4.617148 17 6 0 0.152968 8.435586 4.211271 18 6 0 0.395514 9.854175 4.353769 19 6 0 1.685217 10.264605 4.333224 20 6 0 2.693361 9.394647 4.472598 21 6 0 3.119363 7.537989 6.306970 22 6 0 2.338077 6.871799 7.369176 23 6 0 1.066674 5.465539 8.879419 24 6 0 1.345876 6.720257 9.346059 25 6 0 0.942432 7.281842 10.649990 26 6 0 0.409286 6.470503 11.659545 27 6 0 0.024214 7.012941 12.874890 28 6 0 0.174685 8.386429 13.099333 29 6 0 0.712847 9.206868 12.101866 30 6 0 1.092311 8.653142 10.889241 31 6 0 -0.220607 8.953015 14.357334 32 1 0 4.143950 5.700280 0.373434 33 1 0 5.982894 8.833435 2.414339 34 1 0 0.856068 6.508063 4.713132 35 1 0 -0.443280 10.491857 4.628065 36 1 0 3.765210 8.310272 6.711900 37 1 0 0.508560 4.673568 9.356809 38 1 0 0.301095 5.402510 11.506879 39 1 0 -0.386286 6.377521 13.651173 40 1 0 0.830040 10.270087 12.277893 41 1 0 1.509440 9.282304 10.112249 42 1 0 5.360586 8.120257 4.807253 43 1 0 5.603777 6.364139 4.909178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228245 0.000000 3 F 5.950719 5.303754 0.000000 4 O 2.854390 4.920705 4.232127 0.000000 5 H 3.745876 5.079021 4.343186 0.978016 0.000000 6 N 7.611252 6.969901 4.047519 4.816598 4.108350 7 N 5.598043 5.956684 4.027173 2.744886 1.927690 8 N 5.648619 6.165981 2.987302 2.949655 2.510100 9 N 2.566248 5.587194 5.273008 4.211307 5.162845 10 N 9.354095 11.584041 12.168011 11.763935 12.726641 11 C 6.850004 6.455879 4.488344 4.014728 3.157067 12 C 6.914213 6.766256 3.022494 4.248995 3.759393 13 C 4.685962 6.135704 2.785994 2.416379 2.488791 14 C 3.358842 4.913322 2.985764 1.375219 1.905513 15 C 3.723336 3.689863 2.415175 2.490163 2.933937 16 C 3.612156 2.338420 3.611518 2.802388 3.143271 17 C 4.722778 1.343208 3.999954 4.126749 4.357327 18 C 5.640167 2.402933 3.561391 5.045333 5.310922 19 C 5.841035 3.592330 2.339906 4.874566 5.120059 20 C 5.123989 4.060794 1.350449 3.804014 4.058749 21 C 2.868275 4.871737 3.226638 2.398697 3.203595 22 C 1.742231 5.013178 4.640340 2.912949 3.868766 23 C 1.714200 6.004268 7.031561 4.523101 5.440835 24 C 2.542478 6.113678 6.599451 4.952429 5.915350 25 C 3.988982 7.097675 7.631555 6.409295 7.373600 26 C 4.704867 8.064078 8.979589 7.375088 8.331323 27 C 6.080110 9.111303 10.010959 8.709541 9.670596 28 C 6.765950 9.305054 9.876733 9.180385 10.144144 29 C 6.299483 8.492430 8.675349 8.434117 9.383781 30 C 4.982981 7.359569 7.469760 7.048866 7.997774 31 C 8.196733 10.547406 11.127406 10.608472 11.571651 32 H 7.363193 6.709510 5.453204 4.593654 3.651261 33 H 7.417452 7.262246 2.767035 4.940234 4.603697 34 H 3.020735 2.591208 4.492821 2.425363 2.778153 35 H 6.284105 2.660957 4.490318 6.026020 6.335185 36 H 3.733031 5.617593 2.998122 3.325857 4.055233 37 H 2.445800 6.605184 8.070670 5.293647 6.157279 38 H 4.432134 8.173912 9.336508 7.230776 8.160567 39 H 6.776686 9.925406 11.032374 9.501234 10.452837 40 H 7.123160 8.896010 8.800157 9.049860 9.978380 41 H 4.920447 6.860684 6.531595 6.602170 7.519058 42 H 5.270049 6.508319 2.254718 3.352167 3.524772 43 H 4.698038 6.962086 3.828315 2.595778 2.698453 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173428 6.618623 6.149662 0.000000 10 N 15.666256 14.235564 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805216 15.400831 12 C 1.323162 2.200120 1.340183 7.188449 14.596652 13 C 3.609621 2.432536 1.452940 4.917566 12.381815 14 C 4.478362 2.869675 2.437474 3.778643 11.382377 15 C 4.911085 3.727124 3.281302 3.577982 10.926714 16 C 5.526870 4.202103 4.193241 3.978358 11.036420 17 C 6.101060 5.144549 5.121497 4.764447 11.226683 18 C 6.363259 5.813751 5.491119 5.028833 11.068765 19 C 5.631710 5.336387 4.736909 4.990749 11.295135 20 C 4.746017 4.253436 3.529002 4.469235 11.370884 21 C 5.770472 4.327669 3.756837 2.409101 9.955489 22 C 7.078293 5.392315 5.045520 1.301668 8.877460 23 C 9.190085 7.256642 7.183279 2.307289 7.767120 24 C 9.293301 7.566148 7.257016 1.377054 6.865378 25 C 10.618507 8.979291 8.586956 2.459695 5.389597 26 C 11.799344 10.040443 9.745707 3.737185 4.831677 27 C 13.031603 11.342216 10.983313 4.876916 3.509228 28 C 13.201676 11.689234 11.194517 5.074807 2.595170 29 C 12.166357 10.800996 10.209812 4.230100 3.509807 30 C 10.840899 9.427561 8.869354 2.846604 4.832451 31 C 14.559061 13.095068 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131391 8.554890 16.147068 33 H 2.151098 3.228110 2.128630 7.335988 14.520249 34 H 5.849451 4.196386 4.458587 4.074667 11.136904 35 H 7.392332 6.893817 6.575121 5.478594 10.800594 36 H 6.017947 4.873720 4.030632 2.576239 9.735523 37 H 10.051822 8.035420 8.076335 3.350232 7.729781 38 H 11.846176 9.955986 9.788986 4.091121 5.632956 39 H 13.942866 12.180178 11.882078 5.839030 3.491937 40 H 12.479342 11.273986 10.588523 4.862946 3.493084 41 H 10.062486 8.801870 8.150182 2.480949 5.648341 42 H 3.934207 3.308019 2.069229 4.966888 12.171352 43 H 4.155961 2.792331 2.085202 5.149370 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054529 3.612657 1.517839 0.000000 15 C 4.645791 4.114364 2.695702 1.577323 0.000000 16 C 5.022970 5.027839 3.891067 2.589664 1.476502 17 C 5.728850 5.713524 4.984847 3.826591 2.448514 18 C 6.293560 5.847141 5.306367 4.376055 2.812374 19 C 5.792045 4.945213 4.520714 3.905519 2.442020 20 C 4.865570 3.896990 3.187913 2.689655 1.467348 21 C 5.470443 4.785931 2.599133 1.467190 1.586450 22 C 6.606417 6.172024 3.887732 2.619482 2.679742 23 C 8.505368 8.404708 6.089228 4.792629 4.887781 24 C 8.791764 8.376028 6.050746 4.834721 4.713094 25 C 10.189209 9.647014 7.336385 6.189851 5.938092 26 C 11.279947 10.865271 8.500146 7.333222 7.179349 27 C 12.569601 12.058035 9.711127 8.584663 8.344903 28 C 12.872858 12.166352 9.906831 8.852484 8.463236 29 C 11.938309 11.099487 8.935603 7.939742 7.447982 30 C 10.575149 9.796207 7.606888 6.570272 6.118870 31 C 14.267930 13.502802 11.268887 10.247562 9.817246 32 H 1.080241 3.137399 4.463142 4.870787 5.412431 33 H 3.151307 1.079551 2.875810 4.061993 4.425173 34 H 5.110778 5.455471 4.160090 2.758291 2.217645 35 H 7.345418 6.894291 6.352767 5.386158 3.812806 36 H 5.942356 4.881268 2.756783 2.175371 2.211875 37 H 9.280259 9.329187 7.031032 5.733477 5.866058 38 H 11.216786 10.978733 8.584363 7.387152 7.378724 39 H 13.423847 12.994134 10.615799 9.476096 9.294761 40 H 12.359444 11.379098 9.330650 8.420101 7.826727 41 H 9.896129 8.990422 6.912966 5.949655 5.389232 42 H 4.146577 2.666700 1.086073 2.177740 2.915544 43 H 3.904359 3.175894 1.092815 2.119601 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644537 22 C 3.098170 4.146383 4.664846 4.599387 3.857609 23 C 4.748982 5.607819 6.339722 6.639391 6.124056 24 C 4.809515 5.543593 5.970560 6.148664 5.720026 25 C 6.041093 6.588738 6.823372 7.024965 6.759427 26 C 7.158778 7.707401 8.051322 8.348544 8.088252 27 C 8.344461 8.780591 8.989993 9.289365 9.132107 28 C 8.571646 8.888224 8.870622 9.091420 9.043273 29 C 7.673225 7.947945 7.781562 7.900387 7.884378 30 C 6.366703 6.747220 6.681347 6.777146 6.654809 31 C 9.926557 10.166114 10.062952 10.287624 10.314759 32 H 5.547855 6.175664 6.866490 6.523677 5.705760 33 H 5.512946 6.113533 6.001843 4.919390 3.920768 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477892 4.395127 4.393093 3.715359 2.709096 37 H 5.579833 6.384025 7.202907 7.607931 7.135646 38 H 7.262755 7.902365 8.425747 8.775938 8.434524 39 H 9.230238 9.676682 9.956910 10.306538 10.140685 40 H 8.130336 8.300253 7.946920 7.990564 8.072235 41 H 5.773882 6.113795 5.893043 5.864550 5.763675 42 H 4.309114 5.251087 5.278642 4.281504 2.974921 43 H 4.676287 5.872758 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423813 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093775 4.721074 3.028401 2.508345 1.400613 27 C 7.279642 5.973841 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209118 4.270232 2.794428 29 C 6.492864 5.521981 4.950444 3.765425 2.422061 30 C 5.133196 4.137146 3.768402 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229643 32 H 6.295538 7.319428 9.048564 9.453971 10.879276 33 H 5.003056 6.456246 8.792565 8.603267 9.779552 34 H 2.953569 3.063204 4.299902 4.663577 5.987693 35 H 4.923056 5.324890 6.754098 6.299644 6.963330 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220314 6.865126 5.070744 4.653155 3.404466 40 H 6.953939 6.157762 5.889762 4.632821 3.404748 41 H 4.484934 3.744546 4.035295 2.679158 2.147676 42 H 2.758854 4.154234 6.485965 6.219218 7.372964 43 H 3.082866 4.119964 6.095539 6.159745 7.451660 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912903 13.228065 13.598491 12.713172 11.340815 33 H 11.050900 12.175516 12.169807 11.034538 9.786433 34 H 6.960868 8.219561 8.620957 7.867493 6.542285 35 H 8.144929 8.962786 8.750833 7.671084 6.703822 36 H 6.255091 7.325337 7.327822 6.258797 4.971129 37 H 2.922571 4.252546 5.282357 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613418 9.736005 9.783814 8.717430 7.449343 43 H 8.518304 9.747053 10.032115 9.150796 7.832880 31 32 33 34 35 31 C 0.000000 32 H 15.005969 0.000000 33 H 13.458561 4.166973 0.000000 34 H 10.007380 5.504149 6.080802 0.000000 35 H 9.852730 7.880595 6.996189 4.191200 0.000000 36 H 8.645954 6.865249 4.864242 3.963096 5.178134 37 H 6.621979 9.745318 9.770911 5.004984 7.557744 38 H 4.582942 11.781756 11.257369 6.905450 8.589157 39 H 2.675683 14.045641 13.147791 9.024913 9.917030 40 H 2.676306 13.175024 11.220765 8.448616 7.758247 41 H 4.595894 10.705889 8.914656 6.105225 5.945789 42 H 11.092667 5.195694 2.573310 4.785260 6.272277 43 H 11.397078 4.810902 3.530634 4.753934 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591433 2.279737 0.000000 39 H 8.314082 4.705929 2.453800 0.000000 40 H 6.590628 6.321163 4.956566 4.303187 0.000000 41 H 4.194725 4.776285 4.296265 4.955353 2.475341 42 H 2.491789 7.491348 8.824375 10.690116 8.997671 43 H 3.227626 6.971419 8.518968 10.597335 9.609524 41 42 43 41 H 0.000000 42 H 6.657677 0.000000 43 H 7.235415 1.775805 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): 0.3258595 0.0643689 0.0619615 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 2863.8713255328 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 = 2863.8371775791 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000031 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 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2299 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001217 -0.000000374 -0.000000154 2 9 -0.000000199 -0.000001669 0.000000033 3 9 -0.000001205 0.000001134 0.000000060 4 8 0.000001314 0.000000635 -0.000000242 5 1 0.000001225 0.000000974 0.000000124 6 7 0.000000165 0.000002247 -0.000000054 7 7 0.000000663 0.000001348 -0.000000016 8 7 0.000000073 0.000001764 -0.000000383 9 7 0.000000094 -0.000000079 0.000000048 10 7 -0.000001062 -0.000001848 0.000000150 11 6 0.000000688 0.000001629 0.000000284 12 6 0.000000050 0.000001972 -0.000000090 13 6 0.000000237 0.000001782 -0.000000076 14 6 -0.000000064 0.000000368 -0.000000122 15 6 0.000000204 0.000000566 0.000000008 16 6 -0.000000132 -0.000000366 0.000000001 17 6 -0.000000560 -0.000001233 0.000000087 18 6 -0.000001163 -0.000000689 0.000000140 19 6 -0.000001578 -0.000000099 0.000000050 20 6 -0.000001146 0.000000274 0.000000224 21 6 0.000000084 0.000000673 -0.000000147 22 6 0.000000396 0.000000025 0.000000089 23 6 0.000001430 -0.000000755 -0.000000139 24 6 0.000000363 -0.000000562 -0.000000031 25 6 0.000000188 -0.000000781 -0.000000051 26 6 0.000000718 -0.000001291 -0.000000126 27 6 0.000000264 -0.000001421 0.000000135 28 6 -0.000000464 -0.000001434 0.000000003 29 6 -0.000000867 -0.000000999 0.000000127 30 6 -0.000000601 -0.000000929 0.000000012 31 6 -0.000000648 -0.000001909 0.000000071 32 1 0.000001006 0.000001459 -0.000000067 33 1 -0.000000704 0.000002353 0.000000093 34 1 0.000000616 -0.000000633 -0.000000063 35 1 -0.000001659 -0.000001395 0.000000161 36 1 -0.000000426 0.000000852 0.000000091 37 1 0.000001629 -0.000001011 -0.000000166 38 1 0.000001242 -0.000001259 -0.000000110 39 1 0.000000704 -0.000001756 -0.000000084 40 1 -0.000001505 -0.000001050 0.000000137 41 1 -0.000000942 -0.000000535 0.000000083 42 1 -0.000000342 0.000001956 0.000000016 43 1 0.000000697 0.000002066 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 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 0.000000273 RMS 0.000000074 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= -9.09D-12 DEPred=-3.45D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.35995897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431288D-03 Quartic linear search produced a step of -0.41115. Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 -0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 -0.00000 2.58418 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 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 -0.00000 0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 0.00000 1.90538 A18 1.96266 0.00000 -0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 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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 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.296586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726922 5.241230 7.313454 2 9 0 -1.081502 8.017192 3.886883 3 9 0 3.942231 9.708332 4.065608 4 8 0 3.113870 5.632787 4.849596 5 1 0 3.282228 5.418404 3.910336 6 7 0 5.206593 7.486685 0.927447 7 7 0 4.349707 6.049014 2.434260 8 7 0 4.957413 7.084174 3.062056 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540265 9.410976 15.373985 11 6 0 4.523245 6.339397 1.157385 12 6 0 5.457244 7.928544 2.149205 13 6 0 4.960819 7.154160 4.513306 14 6 0 3.562567 6.916586 5.053941 15 6 0 2.450201 8.030544 4.955521 16 6 0 1.092330 7.559633 4.617161 17 6 0 0.152968 8.435587 4.211290 18 6 0 0.395516 9.854176 4.353785 19 6 0 1.685220 10.264603 4.333231 20 6 0 2.693364 9.394644 4.472600 21 6 0 3.119371 7.537985 6.306972 22 6 0 2.338088 6.871795 7.369178 23 6 0 1.066690 5.465533 8.879424 24 6 0 1.345884 6.720254 9.346061 25 6 0 0.942434 7.281841 10.649988 26 6 0 0.409290 6.470503 11.659545 27 6 0 0.024211 7.012943 12.874887 28 6 0 0.174673 8.386433 13.099325 29 6 0 0.712834 9.206871 12.101857 30 6 0 1.092305 8.653143 10.889235 31 6 0 -0.220626 8.953021 14.357323 32 1 0 4.143917 5.700306 0.373424 33 1 0 5.982932 8.833413 2.414338 34 1 0 0.856069 6.508063 4.713147 35 1 0 -0.443275 10.491859 4.628087 36 1 0 3.765222 8.310266 6.711900 37 1 0 0.508579 4.673561 9.356815 38 1 0 0.301106 5.402509 11.506883 39 1 0 -0.386287 6.377524 13.651171 40 1 0 0.830020 10.270092 12.277880 41 1 0 1.509432 9.282305 10.112242 42 1 0 5.360588 8.120254 4.807247 43 1 0 5.603778 6.364134 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228249 0.000000 3 F 5.950722 5.303753 0.000000 4 O 2.854389 4.920706 4.232126 0.000000 5 H 3.745875 5.079014 4.343178 0.978015 0.000000 6 N 7.611259 6.969924 4.047516 4.816605 4.108357 7 N 5.598039 5.956666 4.027151 2.744883 1.927688 8 N 5.648619 6.165984 2.987293 2.949656 2.510102 9 N 2.566249 5.587178 5.273013 4.211308 5.162844 10 N 9.354095 11.584001 12.168015 11.763936 12.726639 11 C 6.850005 6.455876 4.488326 4.014730 3.157070 12 C 6.914219 6.766283 3.022501 4.249002 3.759399 13 C 4.685960 6.135704 2.785992 2.416378 2.488793 14 C 3.358841 4.913322 2.985765 1.375219 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933932 16 C 3.612159 2.338420 3.611517 2.802389 3.143266 17 C 4.722782 1.343208 3.999953 4.126750 4.357320 18 C 5.640172 2.402933 3.561391 5.045334 5.310915 19 C 5.841040 3.592330 2.339906 4.874566 5.120051 20 C 5.123993 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871735 3.226642 2.398698 3.203593 22 C 1.742231 5.013173 4.640345 2.912949 3.868764 23 C 1.714200 6.004261 7.031565 4.523100 5.440833 24 C 2.542478 6.113663 6.599455 4.952429 5.915349 25 C 3.988982 7.097651 7.631560 6.409295 7.373598 26 C 4.704868 8.064055 8.979593 7.375089 8.331322 27 C 6.080110 9.111275 10.010964 8.709542 9.670595 28 C 6.765950 9.305020 9.876738 9.180385 10.144142 29 C 6.299483 8.492395 8.675354 8.434118 9.383778 30 C 4.982981 7.359538 7.469765 7.048866 7.997770 31 C 8.196733 10.547369 11.127411 10.608473 11.571649 32 H 7.363194 6.709498 5.453181 4.593655 3.651263 33 H 7.417461 7.262288 2.767063 4.940243 4.603705 34 H 3.020736 2.591208 4.492820 2.425365 2.778149 35 H 6.284111 2.660958 4.490318 6.026021 6.335178 36 H 3.733030 5.617592 2.998130 3.325857 4.055232 37 H 2.445800 6.605178 8.070673 5.293646 6.157277 38 H 4.432134 8.173895 9.336513 7.230777 8.160568 39 H 6.776687 9.925379 11.032378 9.501235 10.452836 40 H 7.123160 8.895971 8.800161 9.049860 9.978376 41 H 4.920447 6.860651 6.531599 6.602170 7.519054 42 H 5.270045 6.508319 2.254720 3.352167 3.524773 43 H 4.698034 6.962086 3.828315 2.595777 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173434 6.618617 6.149663 0.000000 10 N 15.666262 14.235558 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188458 14.596662 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478368 2.869668 2.437475 3.778643 11.382378 15 C 4.911096 3.727109 3.281301 3.577977 10.926705 16 C 5.526887 4.202087 4.193242 3.978347 11.036399 17 C 6.101079 5.144529 5.121499 4.764434 11.226653 18 C 6.363275 5.813730 5.491118 5.028823 11.068736 19 C 5.631720 5.336364 4.736905 4.990744 11.295119 20 C 4.746024 4.253415 3.528998 4.469234 11.370876 21 C 5.770478 4.327661 3.756837 2.409101 9.955490 22 C 7.078299 5.392309 5.045520 1.301668 8.877460 23 C 9.190092 7.256637 7.183279 2.307289 7.767120 24 C 9.293307 7.566142 7.257017 1.377054 6.865378 25 C 10.618513 8.979285 8.586958 2.459695 5.389598 26 C 11.799351 10.040439 9.745709 3.737185 4.831677 27 C 13.031610 11.342212 10.983315 4.876917 3.509229 28 C 13.201681 11.689228 11.194519 5.074807 2.595170 29 C 12.166361 10.800987 10.209814 4.230100 3.509806 30 C 10.840905 9.427553 8.869355 2.846604 4.832451 31 C 14.559067 13.095061 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147058 33 H 2.151098 3.228110 2.128630 7.336003 14.520266 34 H 5.849469 4.196374 4.458590 4.074655 11.136882 35 H 7.392348 6.893796 6.575120 5.478582 10.800558 36 H 6.017951 4.873714 4.030631 2.576241 9.735528 37 H 10.051829 8.035416 8.076335 3.350232 7.729781 38 H 11.846183 9.955984 9.788989 4.091121 5.632956 39 H 13.942873 12.180175 11.882081 5.839030 3.491938 40 H 12.479346 11.273976 10.588525 4.862947 3.493083 41 H 10.062490 8.801859 8.150183 2.480949 5.648341 42 H 3.934206 3.308018 2.069228 4.966889 12.171359 43 H 4.155957 2.792340 2.085202 5.149375 12.511791 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612665 1.517839 0.000000 15 C 4.645786 4.114380 2.695701 1.577323 0.000000 16 C 5.022968 5.027861 3.891067 2.589664 1.476502 17 C 5.728845 5.713549 4.984847 3.826590 2.448514 18 C 6.293551 5.847164 5.306366 4.376055 2.812374 19 C 5.792032 4.945232 4.520712 3.905518 2.442020 20 C 4.865558 3.897006 3.187912 2.689655 1.467348 21 C 5.470440 4.785939 2.599132 1.467190 1.586450 22 C 6.606417 6.172033 3.887732 2.619482 2.679741 23 C 8.505369 8.404716 6.089227 4.792628 4.887781 24 C 8.791763 8.376037 6.050748 4.834721 4.713090 25 C 10.189206 9.647023 7.336388 6.189851 5.938087 26 C 11.279946 10.865280 8.500150 7.333223 7.179345 27 C 12.569600 12.058045 9.711132 8.584664 8.344897 28 C 12.872854 12.166362 9.906837 8.852485 8.463228 29 C 11.938304 11.099497 8.935609 7.939742 7.447973 30 C 10.575144 9.796217 7.606893 6.570273 6.118862 31 C 14.267926 13.502812 11.268893 10.247563 9.817238 32 H 1.080241 3.137399 4.463142 4.870784 5.412420 33 H 3.151307 1.079551 2.875808 4.062006 4.425200 34 H 5.110780 5.455491 4.160090 2.758290 2.217645 35 H 7.345409 6.894314 6.352766 5.386158 3.812806 36 H 5.942353 4.881275 2.756783 2.175371 2.211875 37 H 9.280260 9.329194 7.031031 5.733476 5.866057 38 H 11.216788 10.978741 8.584365 7.387153 7.378721 39 H 13.423847 12.994143 10.615804 9.476097 9.294755 40 H 12.359437 11.379109 9.330656 8.420102 7.826717 41 H 9.896122 8.990431 6.912970 5.949655 5.389223 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904362 3.175885 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074195 3.658810 2.644539 22 C 3.098166 4.146379 4.664844 4.599387 3.857610 23 C 4.748979 5.607815 6.339721 6.639392 6.124057 24 C 4.809505 5.543581 5.970551 6.148660 5.720025 25 C 6.041079 6.588720 6.823357 7.024957 6.759424 26 C 7.158765 7.707384 8.051308 8.348537 8.088249 27 C 8.344446 8.780570 8.989975 9.289356 9.132103 28 C 8.571627 8.888198 8.870598 9.091407 9.043267 29 C 7.673205 7.947917 7.781536 7.900372 7.884372 30 C 6.366684 6.747195 6.681324 6.777133 6.654804 31 C 9.926537 10.166086 10.062926 10.287610 10.314752 32 H 5.547845 6.175650 6.866471 6.523655 5.705741 33 H 5.512979 6.113574 6.001885 4.919429 3.920801 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477892 4.395127 4.393094 3.715361 2.709100 37 H 5.579830 6.384022 7.202906 7.607932 7.135648 38 H 7.262746 7.902353 8.425737 8.775933 8.434523 39 H 9.230223 9.676662 9.956892 10.306528 10.140682 40 H 8.130314 8.300222 7.946890 7.990547 8.072227 41 H 5.773862 6.113768 5.893018 5.864535 5.763668 42 H 4.309114 5.251087 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295533 7.319425 9.048562 9.453967 10.879270 33 H 5.003070 6.456259 8.792576 8.603281 9.779567 34 H 2.953567 3.063199 4.299895 4.663565 5.987677 35 H 4.923055 5.324887 6.754096 6.299633 6.963311 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653155 3.404466 40 H 6.953940 6.157763 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035295 2.679158 2.147676 42 H 2.758852 4.154233 6.485964 6.219218 7.372967 43 H 3.082866 4.119965 6.095538 6.159749 7.451667 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598482 12.713161 11.340805 33 H 11.050913 12.175531 12.169824 11.034556 9.786450 34 H 6.960853 8.219544 8.620937 7.867472 6.542266 35 H 8.144911 8.962762 8.750803 7.671051 6.703794 36 H 6.255094 7.325340 7.327826 6.258802 4.971134 37 H 2.922571 4.252546 5.282356 5.303571 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736009 9.783819 8.717436 7.449348 43 H 8.518311 9.747062 10.032126 9.150807 7.832889 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458578 4.166973 0.000000 34 H 10.007359 5.504145 6.080830 0.000000 35 H 9.852697 7.880575 6.996232 4.191200 0.000000 36 H 8.645959 6.865244 4.864254 3.963095 5.178134 37 H 6.621978 9.745317 9.770921 5.004978 7.557744 38 H 4.582941 11.781756 11.257381 6.905439 8.589145 39 H 2.675683 14.045638 13.147804 9.024897 9.917008 40 H 2.676306 13.175011 11.220784 8.448593 7.758208 41 H 4.595894 10.705877 8.914675 6.105205 5.945758 42 H 11.092673 5.195693 2.573310 4.785260 6.272275 43 H 11.397090 4.810908 3.530619 4.753934 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591434 2.279737 0.000000 39 H 8.314084 4.705929 2.453800 0.000000 40 H 6.590634 6.321163 4.956566 4.303187 0.000000 41 H 4.194731 4.776284 4.296264 4.955353 2.475341 42 H 2.491787 7.491346 8.824376 10.690120 8.997678 43 H 3.227625 6.971418 8.518973 10.597344 9.609536 41 42 43 41 H 0.000000 42 H 6.657682 0.000000 43 H 7.235425 1.775805 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): 0.3258600 0.0643690 0.0619615 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 2863.8716959583 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 = 2863.8375479976 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000016 -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 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001293 -0.000000274 -0.000000154 2 9 -0.000000311 -0.000001700 -0.000000002 3 9 -0.000001196 0.000001153 0.000000121 4 8 0.000001116 0.000000663 -0.000000092 5 1 0.000001222 0.000000766 -0.000000140 6 7 -0.000000052 0.000002062 -0.000000074 7 7 0.000001002 0.000001364 -0.000000042 8 7 0.000000183 0.000001820 -0.000000006 9 7 0.000000103 -0.000000184 0.000000012 10 7 -0.000000940 -0.000002003 0.000000017 11 6 0.000000729 0.000001633 -0.000000087 12 6 -0.000000234 0.000002069 0.000000033 13 6 0.000000254 0.000001701 -0.000000033 14 6 0.000000315 0.000000841 -0.000000055 15 6 -0.000000270 0.000000265 0.000000010 16 6 0.000000023 -0.000000484 0.000000033 17 6 -0.000000384 -0.000000931 0.000000068 18 6 -0.000001386 -0.000000946 0.000000099 19 6 -0.000001581 0.000000009 0.000000125 20 6 -0.000000916 0.000000310 0.000000149 21 6 0.000000055 0.000000532 0.000000006 22 6 0.000000378 0.000000127 -0.000000013 23 6 0.000001183 -0.000000725 -0.000000110 24 6 0.000000509 -0.000000525 -0.000000047 25 6 0.000000157 -0.000000888 0.000000007 26 6 0.000000658 -0.000001231 -0.000000103 27 6 0.000000315 -0.000001656 -0.000000061 28 6 -0.000000376 -0.000001473 -0.000000097 29 6 -0.000000799 -0.000000996 -0.000000008 30 6 -0.000000589 -0.000000847 0.000000033 31 6 -0.000000859 -0.000001576 0.000000425 32 1 0.000001083 0.000001435 -0.000000092 33 1 -0.000000776 0.000002421 0.000000050 34 1 0.000000608 -0.000000592 -0.000000061 35 1 -0.000001613 -0.000001358 0.000000145 36 1 -0.000000398 0.000000900 0.000000025 37 1 0.000001631 -0.000001053 -0.000000144 38 1 0.000001220 -0.000001259 -0.000000109 39 1 0.000000673 -0.000001779 -0.000000031 40 1 -0.000001461 -0.000001017 0.000000172 41 1 -0.000000926 -0.000000534 0.000000107 42 1 -0.000000337 0.000001902 0.000000006 43 1 0.000000694 0.000002058 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 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 0.000000303 RMS 0.000000078 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= -2.00D-11 DEPred=-2.30D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.23211151D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38279 0.61721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.189700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726906 5.241238 7.313448 2 9 0 -1.081502 8.017170 3.886856 3 9 0 3.942221 9.708336 4.065607 4 8 0 3.113875 5.632789 4.849601 5 1 0 3.282237 5.418403 3.910342 6 7 0 5.206600 7.486688 0.927453 7 7 0 4.349719 6.049015 2.434268 8 7 0 4.957417 7.084179 3.062063 9 7 0 2.067088 7.504723 8.473853 10 7 0 -0.540236 9.410970 15.374001 11 6 0 4.523258 6.339396 1.157392 12 6 0 5.457245 7.928551 2.149211 13 6 0 4.960818 7.154169 4.513312 14 6 0 3.562566 6.916591 5.053943 15 6 0 2.450194 8.030542 4.955515 16 6 0 1.092327 7.559624 4.617149 17 6 0 0.152963 8.435572 4.211269 18 6 0 0.395504 9.854162 4.353763 19 6 0 1.685205 10.264597 4.333216 20 6 0 2.693353 9.394643 4.472593 21 6 0 3.119361 7.537991 6.306970 22 6 0 2.338078 6.871800 7.369177 23 6 0 1.066677 5.465539 8.879420 24 6 0 1.345877 6.720257 9.346061 25 6 0 0.942433 7.281843 10.649991 26 6 0 0.409268 6.470507 11.659539 27 6 0 0.024196 7.012946 12.874884 28 6 0 0.174687 8.386430 13.099334 29 6 0 0.712868 9.206865 12.101874 30 6 0 1.092332 8.653140 10.889249 31 6 0 -0.220604 8.953017 14.357336 32 1 0 4.143936 5.700300 0.373432 33 1 0 5.982926 8.833424 2.414344 34 1 0 0.856071 6.508053 4.713134 35 1 0 -0.443292 10.491842 4.628058 36 1 0 3.765205 8.310276 6.711899 37 1 0 0.508564 4.673567 9.356810 38 1 0 0.301060 5.402518 11.506867 39 1 0 -0.386319 6.377529 13.651161 40 1 0 0.830077 10.270082 12.277906 41 1 0 1.509474 9.282299 10.112263 42 1 0 5.360582 8.120265 4.807253 43 1 0 5.603780 6.364147 4.909179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950720 5.303752 0.000000 4 O 2.854390 4.920705 4.232126 0.000000 5 H 3.745875 5.079012 4.343180 0.978015 0.000000 6 N 7.611258 6.969914 4.047516 4.816604 4.108357 7 N 5.598040 5.956661 4.027153 2.744884 1.927688 8 N 5.648621 6.165979 2.987294 2.949656 2.510102 9 N 2.566249 5.587196 5.273013 4.211308 5.162844 10 N 9.354096 11.584047 12.168016 11.763936 12.726640 11 C 6.850005 6.455868 4.488327 4.014730 3.157070 12 C 6.914220 6.766275 3.022501 4.249001 3.759399 13 C 4.685964 6.135703 2.785992 2.416378 2.488793 14 C 3.358842 4.913322 2.985764 1.375219 1.905511 15 C 3.723334 3.689863 2.415175 2.490163 2.933931 16 C 3.612151 2.338420 3.611517 2.802389 3.143264 17 C 4.722773 1.343208 3.999953 4.126749 4.357318 18 C 5.640163 2.402933 3.561391 5.045334 5.310914 19 C 5.841032 3.592330 2.339906 4.874566 5.120051 20 C 5.123988 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871736 3.226640 2.398698 3.203593 22 C 1.742231 5.013178 4.640343 2.912949 3.868764 23 C 1.714200 6.004264 7.031563 4.523101 5.440834 24 C 2.542478 6.113678 6.599455 4.952430 5.915349 25 C 3.988982 7.097676 7.631560 6.409295 7.373599 26 C 4.704868 8.064066 8.979593 7.375089 8.331323 27 C 6.080110 9.111294 10.010964 8.709543 9.670596 28 C 6.765951 9.305058 9.876739 9.180385 10.144143 29 C 6.299484 8.492447 8.675355 8.434117 9.383779 30 C 4.982982 7.359586 7.469765 7.048866 7.997772 31 C 8.196734 10.547412 11.127412 10.608473 11.571650 32 H 7.363192 6.709489 5.453183 4.593655 3.651263 33 H 7.417462 7.262280 2.767060 4.940242 4.603705 34 H 3.020730 2.591208 4.492820 2.425364 2.778146 35 H 6.284101 2.660957 4.490318 6.026020 6.335177 36 H 3.733032 5.617593 2.998127 3.325857 4.055232 37 H 2.445799 6.605179 8.070671 5.293647 6.157278 38 H 4.432134 8.173888 9.336513 7.230779 8.160568 39 H 6.776687 9.925389 11.032379 9.501235 10.452837 40 H 7.123161 8.896037 8.800162 9.049859 9.978377 41 H 4.920448 6.860713 6.531600 6.602169 7.519056 42 H 5.270049 6.508318 2.254719 3.352167 3.524773 43 H 4.698041 6.962085 3.828315 2.595777 2.698456 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173433 6.618617 6.149662 0.000000 10 N 15.666261 14.235558 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188456 14.596658 13 C 3.609621 2.432537 1.452941 4.917565 12.381813 14 C 4.478367 2.869668 2.437475 3.778643 11.382377 15 C 4.911092 3.727108 3.281300 3.577983 10.926715 16 C 5.526881 4.202084 4.193240 3.978359 11.036422 17 C 6.101071 5.144526 5.121495 4.764449 11.226687 18 C 6.363268 5.813728 5.491116 5.028837 11.068770 19 C 5.631715 5.336363 4.736904 4.990753 11.295140 20 C 4.746021 4.253415 3.528997 4.469238 11.370887 21 C 5.770476 4.327662 3.756837 2.409101 9.955488 22 C 7.078298 5.392309 5.045520 1.301668 8.877460 23 C 9.190092 7.256638 7.183280 2.307288 7.767122 24 C 9.293306 7.566143 7.257017 1.377054 6.865379 25 C 10.618513 8.979285 8.586956 2.459695 5.389598 26 C 11.799351 10.040440 9.745710 3.737187 4.831677 27 C 13.031609 11.342212 10.983315 4.876917 3.509229 28 C 13.201680 11.689228 11.194516 5.074807 2.595170 29 C 12.166360 10.800987 10.209808 4.230099 3.509807 30 C 10.840903 9.427552 8.869350 2.846602 4.832451 31 C 14.559066 13.095061 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147062 33 H 2.151098 3.228110 2.128630 7.336000 14.520259 34 H 5.849462 4.196371 4.458587 4.074668 11.136906 35 H 7.392341 6.893794 6.575117 5.478597 10.800600 36 H 6.017950 4.873714 4.030631 2.576238 9.735521 37 H 10.051828 8.035417 8.076336 3.350232 7.729783 38 H 11.846185 9.955986 9.788993 4.091124 5.632956 39 H 13.942873 12.180176 11.882082 5.839032 3.491938 40 H 12.479344 11.273975 10.588517 4.862944 3.493083 41 H 10.062488 8.801859 8.150175 2.480946 5.648341 42 H 3.934206 3.308018 2.069229 4.966886 12.171349 43 H 4.155958 2.792340 2.085202 5.149370 12.511777 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612664 1.517839 0.000000 15 C 4.645784 4.114377 2.695701 1.577323 0.000000 16 C 5.022963 5.027856 3.891066 2.589664 1.476502 17 C 5.728839 5.713542 4.984846 3.826590 2.448514 18 C 6.293546 5.847158 5.306366 4.376055 2.812374 19 C 5.792029 4.945228 4.520712 3.905518 2.442020 20 C 4.865556 3.897003 3.187912 2.689654 1.467348 21 C 5.470440 4.785938 2.599133 1.467190 1.586450 22 C 6.606416 6.172032 3.887732 2.619482 2.679742 23 C 8.505369 8.404715 6.089229 4.792629 4.887780 24 C 8.791763 8.376036 6.050747 4.834721 4.713094 25 C 10.189207 9.647021 7.336385 6.189851 5.938093 26 C 11.279947 10.865280 8.500151 7.333224 7.179348 27 C 12.569600 12.058044 9.711131 8.584665 8.344901 28 C 12.872855 12.166358 9.906830 8.852484 8.463237 29 C 11.938306 11.099491 8.935598 7.939740 7.447986 30 C 10.575145 9.796212 7.606883 6.570270 6.118874 31 C 14.267928 13.502808 11.268886 10.247562 9.817248 32 H 1.080241 3.137399 4.463142 4.870784 5.412418 33 H 3.151307 1.079551 2.875808 4.062004 4.425196 34 H 5.110774 5.455486 4.160089 2.758291 2.217646 35 H 7.345403 6.894308 6.352766 5.386158 3.812806 36 H 5.942353 4.881274 2.756784 2.175371 2.211875 37 H 9.280260 9.329194 7.031033 5.733476 5.866056 38 H 11.216788 10.978745 8.584372 7.387156 7.378720 39 H 13.423847 12.994144 10.615806 9.476098 9.294758 40 H 12.359438 11.379101 9.330641 8.420098 7.826732 41 H 9.896124 8.990424 6.912955 5.949652 5.389239 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904362 3.175886 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658810 2.644538 22 C 3.098170 4.146383 4.664847 4.599388 3.857610 23 C 4.748980 5.607816 6.339721 6.639391 6.124056 24 C 4.809515 5.543594 5.970561 6.148666 5.720028 25 C 6.041094 6.588740 6.823375 7.024968 6.759430 26 C 7.158772 7.707392 8.051315 8.348541 8.088252 27 C 8.344457 8.780585 8.989988 9.289363 9.132107 28 C 8.571648 8.888227 8.870626 9.091424 9.043276 29 C 7.673233 7.947958 7.781577 7.900398 7.884385 30 C 6.366712 6.747234 6.681362 6.777157 6.654816 31 C 9.926559 10.166119 10.062957 10.287629 10.314763 32 H 5.547840 6.175643 6.866466 6.523653 5.705740 33 H 5.512973 6.113567 6.001878 4.919424 3.920797 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326643 36 H 3.477892 4.395127 4.393094 3.715360 2.709098 37 H 5.579829 6.384021 7.202904 7.607930 7.135646 38 H 7.262743 7.902348 8.425732 8.775930 8.434521 39 H 9.230229 9.676669 9.956899 10.306532 10.140684 40 H 8.130349 8.300274 7.946942 7.990580 8.072244 41 H 5.773898 6.113820 5.893070 5.864569 5.763685 42 H 4.309113 5.251086 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721076 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727399 6.620208 5.705432 4.229644 32 H 6.295533 7.319425 9.048562 9.453968 10.879272 33 H 5.003068 6.456257 8.792575 8.603278 9.779563 34 H 2.953568 3.063204 4.299899 4.663576 5.987693 35 H 4.923056 5.324890 6.754096 6.299645 6.963333 36 H 1.085130 2.130240 4.480260 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484930 3.744544 4.035297 2.679158 2.147676 42 H 2.758852 4.154233 6.485965 6.219216 7.372962 43 H 3.082867 4.119965 6.095541 6.159746 7.451660 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598486 12.713166 11.340809 33 H 11.050913 12.175529 12.169818 11.034547 9.786441 34 H 6.960861 8.219555 8.620959 7.867501 6.542294 35 H 8.144920 8.962779 8.750838 7.671102 6.703840 36 H 6.255095 7.325340 7.327820 6.258791 4.971123 37 H 2.922570 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613422 9.736007 9.783811 8.717422 7.449335 43 H 8.518312 9.747059 10.032115 9.150789 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007382 5.504138 6.080825 0.000000 35 H 9.852736 7.880570 6.996225 4.191200 0.000000 36 H 8.645952 6.865244 4.864253 3.963096 5.178134 37 H 6.621981 9.745317 9.770921 5.004980 7.557741 38 H 4.582941 11.781755 11.257385 6.905437 8.589139 39 H 2.675684 14.045638 13.147805 9.024904 9.917016 40 H 2.676306 13.175017 11.220771 8.448628 7.758274 41 H 4.595894 10.705882 8.914663 6.105240 5.945821 42 H 11.092664 5.195693 2.573310 4.785259 6.272276 43 H 11.397077 4.810908 3.530621 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279731 0.000000 39 H 8.314086 4.705927 2.453800 0.000000 40 H 6.590619 6.321167 4.956566 4.303187 0.000000 41 H 4.194713 4.776289 4.296265 4.955353 2.475341 42 H 2.491788 7.491347 8.824384 10.690122 8.997658 43 H 3.227627 6.971421 8.518983 10.597345 9.609512 41 42 43 41 H 0.000000 42 H 6.657663 0.000000 43 H 7.235401 1.775805 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): 0.3258596 0.0643689 0.0619615 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 2863.8713761301 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 = 2863.8372281766 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2353 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1082 352. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001325 -0.000000286 -0.000000116 2 9 -0.000000243 -0.000001676 0.000000039 3 9 -0.000001196 0.000001122 0.000000089 4 8 0.000001129 0.000000653 -0.000000125 5 1 0.000001210 0.000000795 -0.000000092 6 7 0.000000096 0.000002070 -0.000000069 7 7 0.000000784 0.000001447 -0.000000063 8 7 0.000000189 0.000001765 -0.000000137 9 7 0.000000047 -0.000000108 0.000000008 10 7 -0.000001013 -0.000001931 0.000000096 11 6 0.000000660 0.000001617 0.000000059 12 6 -0.000000132 0.000002068 0.000000029 13 6 0.000000260 0.000001724 -0.000000001 14 6 0.000000227 0.000000696 -0.000000086 15 6 -0.000000118 0.000000449 0.000000018 16 6 0.000000007 -0.000000514 0.000000032 17 6 -0.000000555 -0.000000987 0.000000036 18 6 -0.000001274 -0.000000858 0.000000119 19 6 -0.000001495 -0.000000165 0.000000117 20 6 -0.000001104 0.000000439 0.000000116 21 6 0.000000134 0.000000516 0.000000031 22 6 0.000000350 0.000000108 -0.000000072 23 6 0.000001196 -0.000000723 -0.000000117 24 6 0.000000499 -0.000000606 -0.000000045 25 6 0.000000176 -0.000000872 -0.000000003 26 6 0.000000660 -0.000001250 -0.000000046 27 6 0.000000326 -0.000001460 0.000000014 28 6 -0.000000429 -0.000001450 0.000000005 29 6 -0.000000898 -0.000001070 0.000000115 30 6 -0.000000606 -0.000000806 0.000000052 31 6 -0.000000705 -0.000001774 0.000000066 32 1 0.000001044 0.000001461 -0.000000104 33 1 -0.000000715 0.000002377 0.000000041 34 1 0.000000603 -0.000000633 -0.000000053 35 1 -0.000001639 -0.000001348 0.000000174 36 1 -0.000000376 0.000000898 0.000000020 37 1 0.000001646 -0.000001042 -0.000000140 38 1 0.000001260 -0.000001285 -0.000000107 39 1 0.000000703 -0.000001779 -0.000000063 40 1 -0.000001486 -0.000001030 0.000000139 41 1 -0.000000933 -0.000000528 0.000000092 42 1 -0.000000311 0.000001920 0.000000008 43 1 0.000000699 0.000002055 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000083 RMS 0.000000025 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= 1.64D-11 DEPred=-2.19D-11 R=-7.48D-01 Trust test=-7.48D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.08143955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.124165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726928 5.241227 7.313456 2 9 0 -1.081505 8.017187 3.886896 3 9 0 3.942227 9.708330 4.065600 4 8 0 3.113873 5.632785 4.849595 5 1 0 3.282224 5.418406 3.910333 6 7 0 5.206602 7.486686 0.927445 7 7 0 4.349694 6.049025 2.434256 8 7 0 4.957412 7.084176 3.062053 9 7 0 2.067096 7.504719 8.473853 10 7 0 -0.540271 9.410981 15.373980 11 6 0 4.523238 6.339406 1.157381 12 6 0 5.457256 7.928540 2.149203 13 6 0 4.960819 7.154161 4.513303 14 6 0 3.562568 6.916585 5.053940 15 6 0 2.450202 8.030542 4.955522 16 6 0 1.092330 7.559630 4.617167 17 6 0 0.152965 8.435583 4.211298 18 6 0 0.395514 9.854172 4.353793 19 6 0 1.685217 10.264600 4.333235 20 6 0 2.693362 9.394642 4.472600 21 6 0 3.119374 7.537983 6.306972 22 6 0 2.338092 6.871793 7.369179 23 6 0 1.066695 5.465531 8.879425 24 6 0 1.345887 6.720253 9.346061 25 6 0 0.942435 7.281841 10.649988 26 6 0 0.409286 6.470504 11.659543 27 6 0 0.024205 7.012946 12.874884 28 6 0 0.174670 8.386435 13.099322 29 6 0 0.712835 9.206872 12.101855 30 6 0 1.092308 8.653143 10.889234 31 6 0 -0.220631 8.953025 14.357319 32 1 0 4.143904 5.700319 0.373420 33 1 0 5.982954 8.833403 2.414338 34 1 0 0.856070 6.508060 4.713153 35 1 0 -0.443277 10.491855 4.628099 36 1 0 3.765225 8.310264 6.711900 37 1 0 0.508584 4.673559 9.356817 38 1 0 0.301099 5.402511 11.506881 39 1 0 -0.386297 6.377528 13.651167 40 1 0 0.830023 10.270092 12.277878 41 1 0 1.509438 9.282303 10.112242 42 1 0 5.360587 8.120255 4.807245 43 1 0 5.603781 6.364136 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950724 5.303751 0.000000 4 O 2.854390 4.920707 4.232125 0.000000 5 H 3.745875 5.079010 4.343174 0.978015 0.000000 6 N 7.611264 6.969940 4.047514 4.816609 4.108361 7 N 5.598038 5.956656 4.027137 2.744881 1.927687 8 N 5.648620 6.165986 2.987288 2.949657 2.510104 9 N 2.566249 5.587171 5.273017 4.211309 5.162843 10 N 9.354095 11.583985 12.168018 11.763937 12.726639 11 C 6.850007 6.455877 4.488314 4.014731 3.157072 12 C 6.914225 6.766301 3.022506 4.249006 3.759404 13 C 4.685960 6.135705 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985765 1.375218 1.905510 15 C 3.723339 3.689864 2.415175 2.490164 2.933928 16 C 3.612157 2.338420 3.611516 2.802390 3.143262 17 C 4.722779 1.343208 3.999952 4.126751 4.357315 18 C 5.640171 2.402934 3.561390 5.045335 5.310911 19 C 5.841039 3.592330 2.339906 4.874566 5.120047 20 C 5.123994 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013169 4.640348 2.912950 3.868764 23 C 1.714200 6.004254 7.031567 4.523101 5.440833 24 C 2.542478 6.113653 6.599459 4.952430 5.915348 25 C 3.988982 7.097638 7.631563 6.409296 7.373598 26 C 4.704868 8.064039 8.979597 7.375090 8.331323 27 C 6.080110 9.111258 10.010968 8.709544 9.670595 28 C 6.765951 9.305005 9.876742 9.180386 10.144141 29 C 6.299484 8.492382 8.675357 8.434118 9.383777 30 C 4.982981 7.359527 7.469768 7.048867 7.997769 31 C 8.196734 10.547353 11.127414 10.608474 11.571648 32 H 7.363195 6.709493 5.453166 4.593656 3.651263 33 H 7.417468 7.262315 2.767080 4.940249 4.603710 34 H 3.020734 2.591208 4.492818 2.425365 2.778145 35 H 6.284109 2.660958 4.490318 6.026021 6.335174 36 H 3.733029 5.617591 2.998136 3.325857 4.055232 37 H 2.445800 6.605170 8.070675 5.293647 6.157277 38 H 4.432134 8.173878 9.336517 7.230779 8.160569 39 H 6.776687 9.925361 11.032382 9.501236 10.452837 40 H 7.123160 8.895960 8.800165 9.049860 9.978374 41 H 4.920447 6.860644 6.531603 6.602169 7.519052 42 H 5.270045 6.508318 2.254720 3.352167 3.524774 43 H 4.698034 6.962086 3.828314 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149664 0.000000 10 N 15.666265 14.235553 13.682913 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805213 15.400825 12 C 1.323162 2.200120 1.340183 7.188463 14.596667 13 C 3.609621 2.432537 1.452941 4.917569 12.381823 14 C 4.478373 2.869664 2.437476 3.778644 11.382379 15 C 4.911103 3.727099 3.281301 3.577976 10.926702 16 C 5.526898 4.202077 4.193244 3.978343 11.036391 17 C 6.101094 5.144519 5.121501 4.764428 11.226640 18 C 6.363288 5.813718 5.491119 5.028817 11.068723 19 C 5.631729 5.336351 4.736904 4.990741 11.295111 20 C 4.746030 4.253403 3.528996 4.469233 11.370873 21 C 5.770482 4.327657 3.756836 2.409102 9.955490 22 C 7.078304 5.392306 5.045521 1.301668 8.877460 23 C 9.190097 7.256635 7.183280 2.307289 7.767121 24 C 9.293312 7.566139 7.257018 1.377054 6.865378 25 C 10.618518 8.979281 8.586959 2.459695 5.389598 26 C 11.799356 10.040437 9.745711 3.737186 4.831678 27 C 13.031614 11.342209 10.983317 4.876917 3.509229 28 C 13.201685 11.689224 11.194520 5.074807 2.595170 29 C 12.166365 10.800982 10.209813 4.230100 3.509806 30 C 10.840908 9.427547 8.869354 2.846604 4.832451 31 C 14.559071 13.095057 12.565340 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147053 33 H 2.151098 3.228110 2.128630 7.336011 14.520275 34 H 5.849480 4.196367 4.458592 4.074651 11.136874 35 H 7.392361 6.893784 6.575120 5.478574 10.800540 36 H 6.017954 4.873709 4.030631 2.576242 9.735528 37 H 10.051834 8.035414 8.076336 3.350232 7.729781 38 H 11.846189 9.955984 9.788992 4.091122 5.632957 39 H 13.942878 12.180173 11.882084 5.839031 3.491938 40 H 12.479348 11.273970 10.588524 4.862946 3.493083 41 H 10.062493 8.801853 8.150181 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171360 43 H 4.155954 2.792346 2.085203 5.149376 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645783 4.114390 2.695700 1.577322 0.000000 16 C 5.022967 5.027875 3.891067 2.589664 1.476503 17 C 5.728844 5.713566 4.984848 3.826590 2.448515 18 C 6.293548 5.847180 5.306366 4.376055 2.812374 19 C 5.792026 4.945245 4.520711 3.905518 2.442020 20 C 4.865551 3.897017 3.187910 2.689655 1.467348 21 C 5.470439 4.785945 2.599132 1.467190 1.586449 22 C 6.606417 6.172038 3.887732 2.619482 2.679740 23 C 8.505370 8.404721 6.089228 4.792628 4.887780 24 C 8.791763 8.376042 6.050749 4.834721 4.713088 25 C 10.189206 9.647029 7.336389 6.189852 5.938085 26 C 11.279947 10.865286 8.500152 7.333224 7.179342 27 C 12.569600 12.058051 9.711135 8.584665 8.344894 28 C 12.872853 12.166367 9.906838 8.852485 8.463225 29 C 11.938302 11.099502 8.935609 7.939742 7.447971 30 C 10.575142 9.796222 7.606893 6.570273 6.118860 31 C 14.267924 13.502817 11.268895 10.247563 9.817235 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110781 5.455503 4.160090 2.758290 2.217646 35 H 7.345406 6.894331 6.352766 5.386157 3.812806 36 H 5.942352 4.881279 2.756782 2.175372 2.211875 37 H 9.280261 9.329199 7.031032 5.733475 5.866056 38 H 11.216790 10.978748 8.584369 7.387154 7.378718 39 H 13.423847 12.994150 10.615807 9.476098 9.294752 40 H 12.359433 11.379113 9.330655 8.420101 7.826715 41 H 9.896119 8.990436 6.912969 5.949655 5.389221 42 H 4.146575 2.666700 1.086073 2.177740 2.915540 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658809 2.644539 22 C 3.098163 4.146375 4.664842 4.599386 3.857610 23 C 4.748974 5.607809 6.339716 6.639389 6.124057 24 C 4.809500 5.543574 5.970544 6.148656 5.720024 25 C 6.041073 6.588710 6.823347 7.024951 6.759422 26 C 7.158758 7.707372 8.051297 8.348531 8.088247 27 C 8.344438 8.780558 8.989962 9.289348 9.132100 28 C 8.571620 8.888186 8.870586 9.091400 9.043264 29 C 7.673199 7.947907 7.781526 7.900366 7.884369 30 C 6.366679 6.747186 6.681315 6.777128 6.654802 31 C 9.926529 10.166074 10.062914 10.287602 10.314750 32 H 5.547840 6.175644 6.866462 6.523645 5.705731 33 H 5.512999 6.113599 6.001912 4.919455 3.920822 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715362 2.709102 37 H 5.579825 6.384015 7.202901 7.607929 7.135647 38 H 7.262738 7.902341 8.425726 8.775927 8.434521 39 H 9.230215 9.676648 9.956879 10.306520 10.140679 40 H 8.130308 8.300213 7.946880 7.990541 8.072225 41 H 5.773858 6.113762 5.893012 5.864532 5.763667 42 H 4.309112 5.251086 5.278640 4.281500 2.974918 43 H 4.676287 5.872759 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400060 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295531 7.319423 9.048562 9.453965 10.879267 33 H 5.003079 6.456267 8.792583 8.603289 9.779575 34 H 2.953566 3.063196 4.299891 4.663560 5.987671 35 H 4.923054 5.324883 6.754090 6.299624 6.963299 36 H 1.085130 2.130240 4.480260 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744545 4.035296 2.679157 2.147676 42 H 2.758850 4.154232 6.485963 6.219218 7.372967 43 H 3.082865 4.119965 6.095540 6.159751 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912898 13.228058 13.598479 12.713156 11.340800 33 H 11.050922 12.175540 12.169833 11.034565 9.786459 34 H 6.960846 8.219536 8.620930 7.867466 6.542260 35 H 8.144897 8.962746 8.750788 7.671037 6.703782 36 H 6.255095 7.325342 7.327827 6.258802 4.971134 37 H 2.922571 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613423 9.736011 9.783820 8.717435 7.449347 43 H 8.518316 9.747067 10.032129 9.150809 7.832891 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458587 4.166973 0.000000 34 H 10.007352 5.504142 6.080848 0.000000 35 H 9.852680 7.880567 6.996259 4.191200 0.000000 36 H 8.645960 6.865241 4.864261 3.963094 5.178133 37 H 6.621979 9.745318 9.770928 5.004974 7.557737 38 H 4.582941 11.781756 11.257389 6.905431 8.589130 39 H 2.675683 14.045636 13.147814 9.024889 9.916991 40 H 2.676306 13.175005 11.220793 8.448588 7.758196 41 H 4.595894 10.705871 8.914683 6.105201 5.945750 42 H 11.092674 5.195692 2.573310 4.785259 6.272273 43 H 11.397094 4.810911 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591436 2.279735 0.000000 39 H 8.314086 4.705929 2.453800 0.000000 40 H 6.590634 6.321163 4.956566 4.303187 0.000000 41 H 4.194730 4.776285 4.296264 4.955353 2.475341 42 H 2.491785 7.491345 8.824379 10.690123 8.997675 43 H 3.227624 6.971420 8.518980 10.597350 9.609537 41 42 43 41 H 0.000000 42 H 6.657679 0.000000 43 H 7.235424 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8718609355 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 = 2863.8377129720 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000007 -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 2642. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2662 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001358 -0.000000145 -0.000000146 2 9 -0.000000422 -0.000001720 -0.000000024 3 9 -0.000001178 0.000001197 0.000000155 4 8 0.000001017 0.000000705 0.000000021 5 1 0.000001233 0.000000649 -0.000000302 6 7 -0.000000048 0.000001874 0.000000026 7 7 0.000000971 0.000001444 -0.000000056 8 7 0.000000310 0.000001856 0.000000144 9 7 0.000000119 -0.000000242 -0.000000151 10 7 -0.000000945 -0.000002001 0.000000115 11 6 0.000000728 0.000001670 -0.000000323 12 6 -0.000000339 0.000002122 0.000000074 13 6 0.000000201 0.000001630 0.000000022 14 6 0.000000539 0.000001172 -0.000000004 15 6 -0.000000635 0.000000047 0.000000077 16 6 0.000000099 -0.000000513 0.000000015 17 6 -0.000000111 -0.000000832 0.000000098 18 6 -0.000001508 -0.000001062 0.000000130 19 6 -0.000001638 0.000000074 0.000000140 20 6 -0.000000771 0.000000277 0.000000031 21 6 -0.000000002 0.000000445 0.000000071 22 6 0.000000424 0.000000191 -0.000000052 23 6 0.000001066 -0.000000779 -0.000000074 24 6 0.000000566 -0.000000514 -0.000000056 25 6 0.000000160 -0.000000937 0.000000033 26 6 0.000000560 -0.000001222 0.000000004 27 6 0.000000350 -0.000001463 -0.000000111 28 6 -0.000000409 -0.000001388 0.000000130 29 6 -0.000000878 -0.000001182 0.000000171 30 6 -0.000000556 -0.000000709 0.000000089 31 6 -0.000000755 -0.000001694 -0.000000065 32 1 0.000001067 0.000001439 -0.000000111 33 1 -0.000000750 0.000002411 0.000000021 34 1 0.000000599 -0.000000527 -0.000000052 35 1 -0.000001581 -0.000001325 0.000000125 36 1 -0.000000399 0.000000915 -0.000000025 37 1 0.000001627 -0.000001099 -0.000000107 38 1 0.000001195 -0.000001296 -0.000000141 39 1 0.000000656 -0.000001790 -0.000000067 40 1 -0.000001417 -0.000001036 0.000000153 41 1 -0.000000886 -0.000000539 0.000000095 42 1 -0.000000311 0.000001869 -0.000000002 43 1 0.000000695 0.000002030 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 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 0.000000347 RMS 0.000000099 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= -5.46D-12 DEPred=-6.12D-12 R= 8.91D-01 Trust test= 8.91D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.24810676D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14469 0.85531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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0.02181 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.358712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241235 7.313450 2 9 0 -1.081504 8.017166 3.886865 3 9 0 3.942218 9.708334 4.065603 4 8 0 3.113877 5.632787 4.849600 5 1 0 3.282234 5.418405 3.910340 6 7 0 5.206606 7.486689 0.927452 7 7 0 4.349709 6.049023 2.434265 8 7 0 4.957416 7.084181 3.062061 9 7 0 2.067090 7.504722 8.473854 10 7 0 -0.540242 9.410974 15.373997 11 6 0 4.523252 6.339404 1.157389 12 6 0 5.457254 7.928549 2.149210 13 6 0 4.960818 7.154169 4.513311 14 6 0 3.562567 6.916590 5.053943 15 6 0 2.450195 8.030541 4.955516 16 6 0 1.092327 7.559622 4.617153 17 6 0 0.152962 8.435569 4.211275 18 6 0 0.395502 9.854159 4.353768 19 6 0 1.685203 10.264594 4.333218 20 6 0 2.693352 9.394641 4.472592 21 6 0 3.119363 7.537990 6.306971 22 6 0 2.338081 6.871798 7.369178 23 6 0 1.066682 5.465537 8.879422 24 6 0 1.345880 6.720256 9.346061 25 6 0 0.942434 7.281843 10.649991 26 6 0 0.409265 6.470509 11.659538 27 6 0 0.024191 7.012948 12.874882 28 6 0 0.174684 8.386432 13.099332 29 6 0 0.712870 9.206866 12.101874 30 6 0 1.092335 8.653139 10.889249 31 6 0 -0.220608 8.953020 14.357333 32 1 0 4.143925 5.700313 0.373428 33 1 0 5.982943 8.833416 2.414345 34 1 0 0.856072 6.508051 4.713140 35 1 0 -0.443294 10.491839 4.628065 36 1 0 3.765208 8.310275 6.711899 37 1 0 0.508569 4.673565 9.356812 38 1 0 0.301055 5.402519 11.506866 39 1 0 -0.386327 6.377532 13.651158 40 1 0 0.830080 10.270082 12.277906 41 1 0 1.509481 9.282297 10.112264 42 1 0 5.360582 8.120266 4.807252 43 1 0 5.603781 6.364147 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228238 0.000000 3 F 5.950721 5.303752 0.000000 4 O 2.854390 4.920705 4.232125 0.000000 5 H 3.745875 5.079008 4.343176 0.978015 0.000000 6 N 7.611262 6.969925 4.047514 4.816608 4.108361 7 N 5.598039 5.956652 4.027142 2.744883 1.927688 8 N 5.648622 6.165981 2.987290 2.949657 2.510104 9 N 2.566249 5.587191 5.273015 4.211308 5.162843 10 N 9.354096 11.584035 12.168018 11.763937 12.726640 11 C 6.850006 6.455867 4.488318 4.014731 3.157072 12 C 6.914224 6.766288 3.022504 4.249005 3.759403 13 C 4.685964 6.135703 2.785991 2.416379 2.488794 14 C 3.358842 4.913322 2.985765 1.375219 1.905511 15 C 3.723334 3.689863 2.415175 2.490163 2.933928 16 C 3.612151 2.338420 3.611517 2.802389 3.143260 17 C 4.722772 1.343208 3.999952 4.126750 4.357314 18 C 5.640163 2.402933 3.561390 5.045334 5.310910 19 C 5.841033 3.592330 2.339906 4.874566 5.120047 20 C 5.123989 4.060794 1.350449 3.804013 4.058739 21 C 2.868276 4.871736 3.226642 2.398698 3.203592 22 C 1.742231 5.013176 4.640345 2.912950 3.868764 23 C 1.714200 6.004260 7.031564 4.523101 5.440834 24 C 2.542478 6.113672 6.599457 4.952430 5.915349 25 C 3.988983 7.097668 7.631562 6.409296 7.373598 26 C 4.704868 8.064055 8.979595 7.375090 8.331323 27 C 6.080110 9.111282 10.010966 8.709543 9.670596 28 C 6.765951 9.305048 9.876741 9.180386 10.144142 29 C 6.299484 8.492439 8.675357 8.434117 9.383778 30 C 4.982982 7.359580 7.469767 7.048866 7.997771 31 C 8.196734 10.547400 11.127414 10.608474 11.571649 32 H 7.363193 6.709483 5.453171 4.593656 3.651264 33 H 7.417467 7.262300 2.767073 4.940247 4.603709 34 H 3.020728 2.591208 4.492819 2.425364 2.778143 35 H 6.284101 2.660958 4.490318 6.026020 6.335173 36 H 3.733031 5.617593 2.998131 3.325857 4.055232 37 H 2.445799 6.605174 8.070672 5.293647 6.157277 38 H 4.432134 8.173877 9.336515 7.230780 8.160569 39 H 6.776687 9.925376 11.032381 9.501236 10.452837 40 H 7.123161 8.896030 8.800164 9.049859 9.978376 41 H 4.920448 6.860710 6.531602 6.602169 7.519054 42 H 5.270048 6.508319 2.254720 3.352167 3.524774 43 H 4.698041 6.962085 3.828315 2.595777 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618614 6.149662 0.000000 10 N 15.666262 14.235554 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188460 14.596661 13 C 3.609621 2.432537 1.452941 4.917566 12.381815 14 C 4.478370 2.869665 2.437475 3.778643 11.382377 15 C 4.911097 3.727100 3.281300 3.577982 10.926713 16 C 5.526888 4.202076 4.193240 3.978356 11.036416 17 C 6.101080 5.144517 5.121496 4.764445 11.226678 18 C 6.363275 5.813717 5.491115 5.028834 11.068761 19 C 5.631720 5.336352 4.736902 4.990751 11.295135 20 C 4.746024 4.253405 3.528996 4.469238 11.370885 21 C 5.770479 4.327658 3.756836 2.409101 9.955488 22 C 7.078301 5.392307 5.045521 1.301668 8.877460 23 C 9.190095 7.256637 7.183280 2.307288 7.767122 24 C 9.293310 7.566140 7.257017 1.377054 6.865379 25 C 10.618515 8.979283 8.586957 2.459695 5.389598 26 C 11.799354 10.040439 9.745711 3.737187 4.831677 27 C 13.031612 11.342211 10.983316 4.876918 3.509229 28 C 13.201683 11.689225 11.194516 5.074807 2.595170 29 C 12.166362 10.800983 10.209808 4.230098 3.509806 30 C 10.840905 9.427548 8.869349 2.846602 4.832451 31 C 14.559068 13.095058 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147058 33 H 2.151098 3.228110 2.128630 7.336006 14.520265 34 H 5.849471 4.196365 4.458589 4.074664 11.136900 35 H 7.392348 6.893783 6.575117 5.478593 10.800589 36 H 6.017952 4.873711 4.030631 2.576238 9.735522 37 H 10.051832 8.035416 8.076336 3.350232 7.729784 38 H 11.846189 9.955986 9.788995 4.091125 5.632956 39 H 13.942877 12.180175 11.882084 5.839032 3.491938 40 H 12.479345 11.273970 10.588516 4.862944 3.493083 41 H 10.062490 8.801854 8.150174 2.480945 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171349 43 H 4.155956 2.792344 2.085203 5.149371 12.511781 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612668 1.517839 0.000000 15 C 4.645781 4.114384 2.695701 1.577322 0.000000 16 C 5.022961 5.027866 3.891066 2.589664 1.476502 17 C 5.728836 5.713554 4.984847 3.826590 2.448514 18 C 6.293542 5.847169 5.306366 4.376055 2.812374 19 C 5.792023 4.945236 4.520711 3.905518 2.442020 20 C 4.865550 3.897010 3.187911 2.689654 1.467348 21 C 5.470439 4.785942 2.599132 1.467190 1.586449 22 C 6.606416 6.172035 3.887732 2.619482 2.679742 23 C 8.505370 8.404719 6.089229 4.792629 4.887780 24 C 8.791763 8.376039 6.050747 4.834721 4.713093 25 C 10.189206 9.647025 7.336385 6.189851 5.938091 26 C 11.279947 10.865284 8.500153 7.333225 7.179346 27 C 12.569600 12.058048 9.711133 8.584665 8.344899 28 C 12.872854 12.166362 9.906832 8.852484 8.463235 29 C 11.938303 11.099495 8.935598 7.939740 7.447984 30 C 10.575143 9.796215 7.606883 6.570270 6.118872 31 C 14.267926 13.502811 11.268887 10.247562 9.817246 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110774 5.455495 4.160090 2.758290 2.217646 35 H 7.345399 6.894319 6.352766 5.386158 3.812806 36 H 5.942352 4.881277 2.756783 2.175372 2.211875 37 H 9.280261 9.329198 7.031033 5.733476 5.866055 38 H 11.216790 10.978749 8.584375 7.387157 7.378718 39 H 13.423848 12.994148 10.615808 9.476099 9.294756 40 H 12.359435 11.379103 9.330640 8.420097 7.826730 41 H 9.896121 8.990426 6.912954 5.949651 5.389237 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175883 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074195 3.658810 2.644538 22 C 3.098168 4.146381 4.664846 4.599388 3.857611 23 C 4.748977 5.607813 6.339719 6.639389 6.124056 24 C 4.809511 5.543589 5.970558 6.148664 5.720027 25 C 6.041089 6.588733 6.823369 7.024965 6.759429 26 C 7.158766 7.707384 8.051308 8.348537 8.088250 27 C 8.344451 8.780576 8.989980 9.289359 9.132105 28 C 8.571642 8.888219 8.870619 9.091420 9.043274 29 C 7.673229 7.947952 7.781571 7.900395 7.884383 30 C 6.366708 6.747229 6.681358 6.777155 6.654815 31 C 9.926553 10.166110 10.062949 10.287625 10.314761 32 H 5.547835 6.175636 6.866456 6.523643 5.705731 33 H 5.512989 6.113585 6.001898 4.919442 3.920812 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393095 3.715361 2.709100 37 H 5.579827 6.384018 7.202902 7.607928 7.135645 38 H 7.262737 7.902339 8.425725 8.775926 8.434520 39 H 9.230222 9.676659 9.956890 10.306527 10.140682 40 H 8.130345 8.300269 7.946937 7.990578 8.072242 41 H 5.773896 6.113817 5.893068 5.864568 5.763685 42 H 4.309113 5.251087 5.278641 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319423 9.048562 9.453967 10.879270 33 H 5.003075 6.456263 8.792580 8.603284 9.779569 34 H 2.953567 3.063201 4.299895 4.663572 5.987688 35 H 4.923055 5.324889 6.754093 6.299640 6.963326 36 H 1.085130 2.130240 4.480260 3.914092 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220317 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758851 4.154232 6.485964 6.219216 7.372962 43 H 3.082867 4.119965 6.095542 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228060 13.598483 12.713162 11.340806 33 H 11.050920 12.175536 12.169824 11.034553 9.786447 34 H 6.960854 8.219549 8.620953 7.867496 6.542290 35 H 8.144911 8.962768 8.750829 7.671094 6.703835 36 H 6.255096 7.325341 7.327821 6.258791 4.971123 37 H 2.922569 4.252546 5.282359 5.303575 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613423 9.736009 9.783811 8.717421 7.449334 43 H 8.518316 9.747063 10.032118 9.150790 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458578 4.166973 0.000000 34 H 10.007376 5.504136 6.080838 0.000000 35 H 9.852726 7.880560 6.996245 4.191200 0.000000 36 H 8.645953 6.865241 4.864257 3.963095 5.178134 37 H 6.621981 9.745318 9.770926 5.004977 7.557738 38 H 4.582941 11.781756 11.257391 6.905430 8.589129 39 H 2.675683 14.045637 13.147811 9.024897 9.917004 40 H 2.676306 13.175012 11.220777 8.448624 7.758268 41 H 4.595894 10.705878 8.914669 6.105238 5.945818 42 H 11.092664 5.195692 2.573310 4.785259 6.272275 43 H 11.397081 4.810910 3.530614 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279729 0.000000 39 H 8.314088 4.705927 2.453800 0.000000 40 H 6.590619 6.321167 4.956566 4.303187 0.000000 41 H 4.194713 4.776289 4.296265 4.955353 2.475340 42 H 2.491787 7.491346 8.824386 10.690124 8.997657 43 H 3.227627 6.971422 8.518988 10.597350 9.609513 41 42 43 41 H 0.000000 42 H 6.657661 0.000000 43 H 7.235400 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715273108 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 = 2863.8373793543 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2789 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2461 1705. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001363 -0.000000300 -0.000000092 2 9 -0.000000237 -0.000001656 0.000000072 3 9 -0.000001148 0.000001123 0.000000060 4 8 0.000001079 0.000000638 -0.000000096 5 1 0.000001208 0.000000776 -0.000000133 6 7 0.000000082 0.000002009 -0.000000061 7 7 0.000000768 0.000001509 -0.000000085 8 7 0.000000239 0.000001748 -0.000000082 9 7 -0.000000030 -0.000000109 0.000000022 10 7 -0.000001016 -0.000001961 0.000000030 11 6 0.000000634 0.000001610 -0.000000005 12 6 -0.000000144 0.000002079 0.000000085 13 6 0.000000246 0.000001699 -0.000000010 14 6 0.000000347 0.000000831 -0.000000128 15 6 -0.000000190 0.000000320 0.000000037 16 6 0.000000009 -0.000000542 -0.000000005 17 6 -0.000000542 -0.000000952 0.000000019 18 6 -0.000001238 -0.000000827 0.000000170 19 6 -0.000001537 -0.000000226 0.000000165 20 6 -0.000001132 0.000000543 0.000000019 21 6 0.000000107 0.000000502 0.000000049 22 6 0.000000366 0.000000097 -0.000000053 23 6 0.000001186 -0.000000702 -0.000000080 24 6 0.000000522 -0.000000599 -0.000000073 25 6 0.000000180 -0.000000904 0.000000012 26 6 0.000000730 -0.000001243 -0.000000050 27 6 0.000000390 -0.000001584 -0.000000026 28 6 -0.000000424 -0.000001463 -0.000000016 29 6 -0.000000941 -0.000001025 0.000000007 30 6 -0.000000647 -0.000000802 0.000000021 31 6 -0.000000765 -0.000001662 0.000000250 32 1 0.000001024 0.000001469 -0.000000115 33 1 -0.000000686 0.000002373 0.000000030 34 1 0.000000596 -0.000000634 -0.000000051 35 1 -0.000001626 -0.000001347 0.000000186 36 1 -0.000000356 0.000000914 0.000000016 37 1 0.000001659 -0.000001049 -0.000000140 38 1 0.000001321 -0.000001289 -0.000000078 39 1 0.000000747 -0.000001794 -0.000000020 40 1 -0.000001550 -0.000001001 0.000000124 41 1 -0.000000983 -0.000000522 0.000000078 42 1 -0.000000304 0.000001910 0.000000011 43 1 0.000000694 0.000002045 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 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 0.000000443 RMS 0.000000096 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= 1.68D-11 DEPred=-4.36D-11 R=-3.86D-01 Trust test=-3.86D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.89675718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44888 0.55112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 -0.00000 -0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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-0.00162 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 -3.13890 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 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.863863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726918 5.241231 7.313452 2 9 0 -1.081503 8.017182 3.886881 3 9 0 3.942225 9.708334 4.065606 4 8 0 3.113874 5.632787 4.849597 5 1 0 3.282231 5.418404 3.910336 6 7 0 5.206598 7.486687 0.927448 7 7 0 4.349708 6.049018 2.434261 8 7 0 4.957414 7.084177 3.062057 9 7 0 2.067093 7.504720 8.473853 10 7 0 -0.540257 9.410978 15.373988 11 6 0 4.523248 6.339400 1.157386 12 6 0 5.457248 7.928546 2.149206 13 6 0 4.960819 7.154164 4.513307 14 6 0 3.562568 6.916587 5.053941 15 6 0 2.450199 8.030542 4.955520 16 6 0 1.092329 7.559628 4.617159 17 6 0 0.152965 8.435579 4.211288 18 6 0 0.395510 9.854169 4.353784 19 6 0 1.685213 10.264600 4.333230 20 6 0 2.693359 9.394643 4.472599 21 6 0 3.119370 7.537985 6.306971 22 6 0 2.338086 6.871795 7.369178 23 6 0 1.066686 5.465534 8.879423 24 6 0 1.345883 6.720254 9.346061 25 6 0 0.942434 7.281842 10.649988 26 6 0 0.409280 6.470505 11.659542 27 6 0 0.024202 7.012946 12.874884 28 6 0 0.174677 8.386433 13.099326 29 6 0 0.712848 9.206869 12.101862 30 6 0 1.092317 8.653142 10.889239 31 6 0 -0.220620 8.953022 14.357325 32 1 0 4.143921 5.700308 0.373425 33 1 0 5.982936 8.833415 2.414340 34 1 0 0.856071 6.508058 4.713144 35 1 0 -0.443282 10.491850 4.628085 36 1 0 3.765218 8.310267 6.711900 37 1 0 0.508573 4.673563 9.356814 38 1 0 0.301085 5.402513 11.506876 39 1 0 -0.386305 6.377529 13.651165 40 1 0 0.830044 10.270088 12.277888 41 1 0 1.509452 9.282301 10.112249 42 1 0 5.360585 8.120259 4.807248 43 1 0 5.603781 6.364140 4.909170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228242 0.000000 3 F 5.950722 5.303752 0.000000 4 O 2.854391 4.920706 4.232126 0.000000 5 H 3.745876 5.079013 4.343178 0.978015 0.000000 6 N 7.611261 6.969927 4.047516 4.816606 4.108358 7 N 5.598040 5.956663 4.027148 2.744883 1.927687 8 N 5.648621 6.165984 2.987292 2.949657 2.510103 9 N 2.566249 5.587181 5.273014 4.211309 5.162844 10 N 9.354095 11.584008 12.168014 11.763937 12.726640 11 C 6.850007 6.455876 4.488324 4.014730 3.157070 12 C 6.914222 6.766287 3.022503 4.249003 3.759401 13 C 4.685962 6.135704 2.785992 2.416379 2.488793 14 C 3.358842 4.913322 2.985765 1.375219 1.905511 15 C 3.723337 3.689863 2.415175 2.490164 2.933931 16 C 3.612154 2.338420 3.611517 2.802390 3.143264 17 C 4.722776 1.343208 3.999953 4.126750 4.357318 18 C 5.640166 2.402933 3.561391 5.045334 5.310914 19 C 5.841035 3.592330 2.339906 4.874567 5.120051 20 C 5.123991 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871735 3.226642 2.398698 3.203593 22 C 1.742231 5.013172 4.640345 2.912950 3.868765 23 C 1.714200 6.004257 7.031565 4.523102 5.440835 24 C 2.542478 6.113662 6.599455 4.952430 5.915349 25 C 3.988982 7.097653 7.631559 6.409296 7.373599 26 C 4.704868 8.064050 8.979593 7.375090 8.331324 27 C 6.080110 9.111272 10.010964 8.709544 9.670596 28 C 6.765951 9.305025 9.876737 9.180386 10.144143 29 C 6.299484 8.492407 8.675353 8.434118 9.383778 30 C 4.982982 7.359549 7.469764 7.048867 7.997771 31 C 8.196734 10.547375 11.127410 10.608474 11.571649 32 H 7.363194 6.709496 5.453178 4.593655 3.651263 33 H 7.417464 7.262294 2.767067 4.940244 4.603706 34 H 3.020732 2.591208 4.492819 2.425365 2.778147 35 H 6.284104 2.660958 4.490318 6.026021 6.335177 36 H 3.733030 5.617592 2.998131 3.325857 4.055232 37 H 2.445800 6.605172 8.070673 5.293648 6.157279 38 H 4.432134 8.173883 9.336513 7.230779 8.160570 39 H 6.776687 9.925372 11.032378 9.501237 10.452838 40 H 7.123161 8.895989 8.800160 9.049860 9.978376 41 H 4.920448 6.860670 6.531599 6.602169 7.519054 42 H 5.270047 6.508318 2.254719 3.352167 3.524773 43 H 4.698038 6.962086 3.828315 2.595778 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618615 6.149663 0.000000 10 N 15.666262 14.235556 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188459 14.596662 13 C 3.609621 2.432537 1.452941 4.917567 12.381819 14 C 4.478369 2.869667 2.437475 3.778643 11.382378 15 C 4.911097 3.727106 3.281301 3.577978 10.926706 16 C 5.526889 4.202084 4.193242 3.978350 11.036403 17 C 6.101082 5.144526 5.121499 4.764436 11.226657 18 C 6.363279 5.813727 5.491118 5.028824 11.068739 19 C 5.631723 5.336361 4.736905 4.990744 11.295119 20 C 4.746026 4.253413 3.528998 4.469234 11.370876 21 C 5.770479 4.327660 3.756836 2.409101 9.955489 22 C 7.078301 5.392308 5.045521 1.301668 8.877460 23 C 9.190094 7.256638 7.183280 2.307289 7.767121 24 C 9.293308 7.566142 7.257017 1.377054 6.865378 25 C 10.618514 8.979284 8.586958 2.459695 5.389598 26 C 11.799353 10.040440 9.745710 3.737186 4.831677 27 C 13.031611 11.342212 10.983316 4.876917 3.509229 28 C 13.201682 11.689226 11.194518 5.074807 2.595170 29 C 12.166361 10.800985 10.209811 4.230099 3.509806 30 C 10.840905 9.427551 8.869352 2.846603 4.832451 31 C 14.559067 13.095060 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147058 33 H 2.151098 3.228110 2.128630 7.336004 14.520265 34 H 5.849470 4.196371 4.458590 4.074659 11.136888 35 H 7.392352 6.893793 6.575120 5.478582 10.800561 36 H 6.017952 4.873712 4.030631 2.576240 9.735525 37 H 10.051831 8.035417 8.076336 3.350232 7.729782 38 H 11.846186 9.955986 9.788992 4.091123 5.632956 39 H 13.942875 12.180175 11.882083 5.839031 3.491938 40 H 12.479345 11.273973 10.588521 4.862945 3.493083 41 H 10.062490 8.801857 8.150178 2.480948 5.648341 42 H 3.934206 3.308017 2.069228 4.966887 12.171355 43 H 4.155956 2.792342 2.085203 5.149373 12.511788 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645785 4.114382 2.695701 1.577322 0.000000 16 C 5.022967 5.027864 3.891067 2.589664 1.476502 17 C 5.728845 5.713552 4.984847 3.826590 2.448514 18 C 6.293551 5.847168 5.306366 4.376055 2.812374 19 C 5.792032 4.945236 4.520712 3.905519 2.442020 20 C 4.865557 3.897009 3.187911 2.689655 1.467348 21 C 5.470440 4.785940 2.599132 1.467190 1.586450 22 C 6.606417 6.172034 3.887732 2.619482 2.679741 23 C 8.505370 8.404718 6.089229 4.792629 4.887780 24 C 8.791763 8.376038 6.050748 4.834721 4.713090 25 C 10.189207 9.647024 7.336387 6.189851 5.938088 26 C 11.279947 10.865282 8.500151 7.333224 7.179344 27 C 12.569600 12.058046 9.711133 8.584665 8.344896 28 C 12.872854 12.166362 9.906835 8.852485 8.463229 29 C 11.938304 11.099496 8.935604 7.939741 7.447976 30 C 10.575144 9.796216 7.606889 6.570272 6.118865 31 C 14.267926 13.502811 11.268891 10.247563 9.817240 32 H 1.080241 3.137399 4.463142 4.870784 5.412418 33 H 3.151307 1.079551 2.875808 4.062007 4.425203 34 H 5.110778 5.455493 4.160090 2.758290 2.217645 35 H 7.345409 6.894319 6.352766 5.386158 3.812806 36 H 5.942353 4.881276 2.756782 2.175371 2.211875 37 H 9.280261 9.329196 7.031033 5.733476 5.866056 38 H 11.216789 10.978745 8.584370 7.387155 7.378719 39 H 13.423848 12.994146 10.615806 9.476098 9.294754 40 H 12.359436 11.379106 9.330649 8.420100 7.826721 41 H 9.896122 8.990429 6.912963 5.949653 5.389227 42 H 4.146576 2.666700 1.086073 2.177740 2.915541 43 H 3.904363 3.175884 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098166 4.146378 4.664843 4.599386 3.857610 23 C 4.748976 5.607811 6.339716 6.639388 6.124055 24 C 4.809506 5.543581 5.970549 6.148658 5.720024 25 C 6.041081 6.588721 6.823356 7.024955 6.759424 26 C 7.158763 7.707380 8.051302 8.348533 8.088247 27 C 8.344446 8.780568 8.989970 9.289352 9.132101 28 C 8.571631 8.888201 8.870599 9.091406 9.043267 29 C 7.673212 7.947926 7.781543 7.900375 7.884373 30 C 6.366691 6.747203 6.681331 6.777136 6.654805 31 C 9.926541 10.166090 10.062928 10.287610 10.314752 32 H 5.547843 6.175648 6.866469 6.523654 5.705740 33 H 5.512983 6.113579 6.001892 4.919436 3.920806 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715361 2.709100 37 H 5.579826 6.384016 7.202900 7.607928 7.135645 38 H 7.262741 7.902344 8.425727 8.775926 8.434520 39 H 9.230221 9.676656 9.956885 10.306523 10.140680 40 H 8.130323 8.300236 7.946901 7.990553 8.072230 41 H 5.773873 6.113783 5.893032 5.864543 5.763672 42 H 4.309113 5.251086 5.278640 4.281501 2.974919 43 H 4.676287 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319425 9.048563 9.453967 10.879270 33 H 5.003072 6.456261 8.792578 8.603282 9.779568 34 H 2.953567 3.063200 4.299894 4.663567 5.987681 35 H 4.923054 5.324885 6.754090 6.299630 6.963310 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288241 4.840321 2.737449 2.738095 2.162743 39 H 8.220316 6.865127 5.070744 4.653156 3.404466 40 H 6.953938 6.157762 5.889763 4.632821 3.404748 41 H 4.484932 3.744545 4.035296 2.679158 2.147676 42 H 2.758851 4.154232 6.485965 6.219218 7.372965 43 H 3.082865 4.119965 6.095541 6.159749 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713161 11.340805 33 H 11.050916 12.175533 12.169824 11.034554 9.786448 34 H 6.960853 8.219545 8.620942 7.867481 6.542274 35 H 8.144904 8.962756 8.750804 7.671059 6.703802 36 H 6.255095 7.325341 7.327824 6.258798 4.971129 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613422 9.736009 9.783816 8.717429 7.449342 43 H 8.518314 9.747063 10.032123 9.150801 7.832883 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458578 4.166973 0.000000 34 H 10.007365 5.504142 6.080833 0.000000 35 H 9.852699 7.880574 6.996239 4.191200 0.000000 36 H 8.645957 6.865243 4.864255 3.963095 5.178133 37 H 6.621979 9.745318 9.770924 5.004977 7.557735 38 H 4.582941 11.781757 11.257385 6.905434 8.589132 39 H 2.675683 14.045638 13.147808 9.024896 9.916998 40 H 2.676306 13.175011 11.220781 8.448604 7.758223 41 H 4.595894 10.705877 8.914672 6.105217 5.945774 42 H 11.092669 5.195693 2.573310 4.785259 6.272274 43 H 11.397087 4.810909 3.530617 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279734 0.000000 39 H 8.314086 4.705928 2.453800 0.000000 40 H 6.590628 6.321164 4.956566 4.303187 0.000000 41 H 4.194724 4.776286 4.296264 4.955353 2.475341 42 H 2.491786 7.491347 8.824380 10.690122 8.997668 43 H 3.227624 6.971422 8.518981 10.597348 9.609527 41 42 43 41 H 0.000000 42 H 6.657673 0.000000 43 H 7.235415 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8716970846 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 = 2863.8375491244 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000008 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 3.11D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001297 -0.000000242 -0.000000133 2 9 -0.000000235 -0.000001671 0.000000024 3 9 -0.000001239 0.000001137 0.000000115 4 8 0.000001108 0.000000644 -0.000000109 5 1 0.000001212 0.000000793 -0.000000097 6 7 0.000000100 0.000001997 0.000000012 7 7 0.000000758 0.000001468 -0.000000093 8 7 0.000000231 0.000001770 -0.000000094 9 7 0.000000059 -0.000000119 -0.000000009 10 7 -0.000000987 -0.000001942 0.000000149 11 6 0.000000675 0.000001633 -0.000000029 12 6 -0.000000145 0.000002104 -0.000000003 13 6 0.000000235 0.000001696 -0.000000023 14 6 0.000000344 0.000000789 -0.000000056 15 6 -0.000000217 0.000000372 0.000000094 16 6 -0.000000006 -0.000000490 0.000000010 17 6 -0.000000531 -0.000001019 0.000000044 18 6 -0.000001254 -0.000000822 0.000000093 19 6 -0.000001456 -0.000000246 0.000000117 20 6 -0.000001042 0.000000491 0.000000083 21 6 0.000000045 0.000000578 -0.000000015 22 6 0.000000404 0.000000064 -0.000000057 23 6 0.000001205 -0.000000712 -0.000000102 24 6 0.000000473 -0.000000622 -0.000000019 25 6 0.000000192 -0.000000868 -0.000000032 26 6 0.000000578 -0.000001223 -0.000000045 27 6 0.000000295 -0.000001435 -0.000000029 28 6 -0.000000428 -0.000001424 0.000000103 29 6 -0.000000848 -0.000001134 0.000000160 30 6 -0.000000541 -0.000000801 0.000000078 31 6 -0.000000714 -0.000001778 -0.000000060 32 1 0.000001029 0.000001449 -0.000000104 33 1 -0.000000698 0.000002373 0.000000049 34 1 0.000000591 -0.000000651 -0.000000049 35 1 -0.000001656 -0.000001334 0.000000157 36 1 -0.000000399 0.000000907 0.000000031 37 1 0.000001649 -0.000001050 -0.000000142 38 1 0.000001186 -0.000001284 -0.000000135 39 1 0.000000656 -0.000001769 -0.000000088 40 1 -0.000001424 -0.000001040 0.000000159 41 1 -0.000000888 -0.000000543 0.000000105 42 1 -0.000000304 0.000001918 0.000000015 43 1 0.000000689 0.000002039 -0.000000076 ------------------------------------------------------------------- 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 0.000000345 RMS 0.000000072 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= -2.55D-11 DEPred=-2.86D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.54268923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58012 0.41988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 -0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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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 -3.13890 -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 0.000013 0.000004 NO Predicted change in Energy=-1.647325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726930 5.241228 7.313457 2 9 0 -1.081508 8.017170 3.886893 3 9 0 3.942218 9.708329 4.065592 4 8 0 3.113878 5.632785 4.849598 5 1 0 3.282223 5.418408 3.910335 6 7 0 5.206615 7.486689 0.927447 7 7 0 4.349683 6.049039 2.434255 8 7 0 4.957412 7.084182 3.062054 9 7 0 2.067096 7.504720 8.473854 10 7 0 -0.540268 9.410983 15.373982 11 6 0 4.523235 6.339418 1.157380 12 6 0 5.457271 7.928540 2.149207 13 6 0 4.960819 7.154166 4.513305 14 6 0 3.562569 6.916586 5.053941 15 6 0 2.450199 8.030539 4.955521 16 6 0 1.092328 7.559622 4.617165 17 6 0 0.152961 8.435570 4.211295 18 6 0 0.395504 9.854161 4.353787 19 6 0 1.685206 10.264592 4.333227 20 6 0 2.693354 9.394638 4.472594 21 6 0 3.119372 7.537986 6.306971 22 6 0 2.338091 6.871794 7.369180 23 6 0 1.066698 5.465531 8.879427 24 6 0 1.345888 6.720253 9.346063 25 6 0 0.942436 7.281842 10.649989 26 6 0 0.409270 6.470508 11.659538 27 6 0 0.024189 7.012951 12.874879 28 6 0 0.174673 8.386436 13.099324 29 6 0 0.712856 9.206869 12.101864 30 6 0 1.092328 8.653140 10.889243 31 6 0 -0.220628 8.953027 14.357321 32 1 0 4.143895 5.700337 0.373418 33 1 0 5.982980 8.833396 2.414344 34 1 0 0.856071 6.508051 4.713153 35 1 0 -0.443288 10.491841 4.628091 36 1 0 3.765220 8.310269 6.711899 37 1 0 0.508588 4.673558 9.356820 38 1 0 0.301066 5.402518 11.506870 39 1 0 -0.386328 6.377535 13.651156 40 1 0 0.830060 10.270087 12.277892 41 1 0 1.509472 9.282298 10.112256 42 1 0 5.360584 8.120261 4.807247 43 1 0 5.603782 6.364142 4.909166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228242 0.000000 3 F 5.950724 5.303751 0.000000 4 O 2.854390 4.920707 4.232124 0.000000 5 H 3.745874 5.079002 4.343169 0.978015 0.000000 6 N 7.611270 6.969951 4.047510 4.816615 4.108368 7 N 5.598036 5.956638 4.027119 2.744880 1.927687 8 N 5.648621 6.165985 2.987281 2.949659 2.510108 9 N 2.566249 5.587174 5.273020 4.211309 5.162842 10 N 9.354096 11.583992 12.168023 11.763937 12.726638 11 C 6.850009 6.455868 4.488299 4.014734 3.157076 12 C 6.914230 6.766317 3.022510 4.249012 3.759411 13 C 4.685960 6.135705 2.785991 2.416379 2.488797 14 C 3.358841 4.913322 2.985765 1.375219 1.905509 15 C 3.723337 3.689864 2.415176 2.490164 2.933923 16 C 3.612154 2.338420 3.611516 2.802390 3.143254 17 C 4.722776 1.343208 3.999952 4.126750 4.357308 18 C 5.640168 2.402934 3.561390 5.045335 5.310904 19 C 5.841036 3.592329 2.339906 4.874565 5.120040 20 C 5.123992 4.060794 1.350449 3.804013 4.058732 21 C 2.868276 4.871733 3.226646 2.398699 3.203591 22 C 1.742231 5.013169 4.640350 2.912950 3.868763 23 C 1.714200 6.004252 7.031569 4.523101 5.440832 24 C 2.542478 6.113655 6.599462 4.952430 5.915347 25 C 3.988983 7.097642 7.631567 6.409296 7.373597 26 C 4.704868 8.064031 8.979600 7.375091 8.331322 27 C 6.080110 9.111252 10.010972 8.709544 9.670595 28 C 6.765951 9.305011 9.876746 9.180387 10.144141 29 C 6.299484 8.492401 8.675362 8.434118 9.383775 30 C 4.982982 7.359546 7.469773 7.048866 7.997768 31 C 8.196734 10.547360 11.127419 10.608474 11.571647 32 H 7.363195 6.709475 5.453148 4.593658 3.651266 33 H 7.417476 7.262342 2.767099 4.940255 4.603718 34 H 3.020731 2.591208 4.492818 2.425365 2.778138 35 H 6.284105 2.660958 4.490318 6.026021 6.335166 36 H 3.733030 5.617591 2.998139 3.325858 4.055232 37 H 2.445799 6.605168 8.070676 5.293646 6.157276 38 H 4.432134 8.173859 9.336520 7.230781 8.160570 39 H 6.776687 9.925347 11.032386 9.501237 10.452837 40 H 7.123161 8.895988 8.800169 9.049859 9.978373 41 H 4.920448 6.860675 6.531608 6.602168 7.519050 42 H 5.270044 6.508320 2.254723 3.352167 3.524776 43 H 4.698036 6.962086 3.828315 2.595776 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618608 6.149663 0.000000 10 N 15.666268 14.235548 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400823 12 C 1.323162 2.200120 1.340183 7.188468 14.596671 13 C 3.609621 2.432538 1.452941 4.917568 12.381821 14 C 4.478376 2.869659 2.437476 3.778644 11.382379 15 C 4.911108 3.727085 3.281299 3.577977 10.926704 16 C 5.526907 4.202062 4.193243 3.978345 11.036395 17 C 6.101102 5.144500 5.121499 4.764431 11.226646 18 C 6.363294 5.813698 5.491116 5.028821 11.068730 19 C 5.631732 5.336331 4.736900 4.990744 11.295117 20 C 4.746031 4.253385 3.528992 4.469236 11.370877 21 C 5.770485 4.327651 3.756836 2.409102 9.955489 22 C 7.078308 5.392301 5.045521 1.301668 8.877460 23 C 9.190102 7.256633 7.183281 2.307288 7.767121 24 C 9.293316 7.566135 7.257018 1.377054 6.865379 25 C 10.618522 8.979277 8.586958 2.459695 5.389598 26 C 11.799361 10.040436 9.745713 3.737187 4.831678 27 C 13.031619 11.342207 10.983319 4.876918 3.509229 28 C 13.201688 11.689219 11.194519 5.074807 2.595170 29 C 12.166367 10.800975 10.209810 4.230099 3.509806 30 C 10.840910 9.427541 8.869351 2.846602 4.832451 31 C 14.559073 13.095052 12.565338 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554879 16.147050 33 H 2.151098 3.228110 2.128630 7.336020 14.520282 34 H 5.849490 4.196355 4.458593 4.074653 11.136878 35 H 7.392368 6.893764 6.575118 5.478577 10.800548 36 H 6.017955 4.873704 4.030630 2.576241 9.735527 37 H 10.051840 8.035413 8.076337 3.350232 7.729783 38 H 11.846196 9.955985 9.788997 4.091125 5.632956 39 H 13.942884 12.180172 11.882087 5.839032 3.491938 40 H 12.479349 11.273961 10.588518 4.862944 3.493083 41 H 10.062494 8.801844 8.150175 2.480945 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171356 43 H 4.155952 2.792353 2.085203 5.149376 12.511793 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612676 1.517839 0.000000 15 C 4.645776 4.114400 2.695700 1.577322 0.000000 16 C 5.022961 5.027887 3.891067 2.589664 1.476503 17 C 5.728834 5.713580 4.984848 3.826590 2.448515 18 C 6.293536 5.847194 5.306366 4.376055 2.812374 19 C 5.792012 4.945256 4.520710 3.905517 2.442019 20 C 4.865539 3.897026 3.187910 2.689654 1.467348 21 C 5.470437 4.785950 2.599132 1.467190 1.586449 22 C 6.606416 6.172043 3.887732 2.619482 2.679740 23 C 8.505371 8.404726 6.089228 4.792628 4.887779 24 C 8.791762 8.376047 6.050748 4.834722 4.713089 25 C 10.189205 9.647033 7.336388 6.189852 5.938086 26 C 11.279947 10.865293 8.500155 7.333226 7.179341 27 C 12.569600 12.058057 9.711137 8.584666 8.344893 28 C 12.872851 12.166371 9.906837 8.852485 8.463227 29 C 11.938299 11.099504 8.935604 7.939741 7.447975 30 C 10.575139 9.796224 7.606887 6.570271 6.118864 31 C 14.267923 13.502821 11.268893 10.247563 9.817237 32 H 1.080241 3.137399 4.463143 4.870780 5.412404 33 H 3.151307 1.079551 2.875807 4.062022 4.425235 34 H 5.110778 5.455516 4.160091 2.758290 2.217646 35 H 7.345393 6.894344 6.352765 5.386157 3.812805 36 H 5.942349 4.881282 2.756782 2.175372 2.211875 37 H 9.280263 9.329204 7.031032 5.733475 5.866055 38 H 11.216792 10.978757 8.584377 7.387158 7.378715 39 H 13.423848 12.994157 10.615812 9.476100 9.294750 40 H 12.359429 11.379113 9.330647 8.420098 7.826721 41 H 9.896115 8.990436 6.912959 5.949651 5.389229 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904367 3.175875 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658809 2.644540 22 C 3.098164 4.146376 4.664842 4.599386 3.857611 23 C 4.748973 5.607808 6.339716 6.639389 6.124057 24 C 4.809501 5.543576 5.970546 6.148658 5.720026 25 C 6.041075 6.588714 6.823351 7.024955 6.759426 26 C 7.158753 7.707366 8.051292 8.348528 8.088247 27 C 8.344435 8.780553 8.989959 9.289347 9.132101 28 C 8.571623 8.888192 8.870592 9.091405 9.043268 29 C 7.673209 7.947922 7.781542 7.900377 7.884376 30 C 6.366689 6.747202 6.681332 6.777140 6.654809 31 C 9.926533 10.166080 10.062920 10.287608 10.314754 32 H 5.547828 6.175626 6.866442 6.523624 5.705714 33 H 5.513021 6.113626 6.001940 4.919482 3.920845 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715362 2.709103 37 H 5.579824 6.384014 7.202900 7.607929 7.135647 38 H 7.262728 7.902326 8.425713 8.775920 8.434519 39 H 9.230208 9.676638 9.956870 10.306516 10.140679 40 H 8.130323 8.300236 7.946904 7.990558 8.072234 41 H 5.773876 6.113789 5.893040 5.864551 5.763678 42 H 4.309114 5.251088 5.278642 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765426 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400060 31 C 8.829840 7.727399 6.620208 5.705432 4.229644 32 H 6.295527 7.319421 9.048562 9.453964 10.879265 33 H 5.003088 6.456276 8.792591 8.603297 9.779583 34 H 2.953566 3.063196 4.299889 4.663561 5.987673 35 H 4.923053 5.324883 6.754089 6.299626 6.963303 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953936 6.157761 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485962 6.219217 7.372965 43 H 3.082866 4.119965 6.095540 6.159751 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598476 12.713152 11.340797 33 H 11.050932 12.175550 12.169840 11.034570 9.786464 34 H 6.960841 8.219533 8.620934 7.867476 6.542270 35 H 8.144889 8.962741 8.750794 7.671056 6.703802 36 H 6.255098 7.325344 7.327826 6.258797 4.971128 37 H 2.922569 4.252545 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736012 9.783817 8.717427 7.449338 43 H 8.518322 9.747071 10.032128 9.150801 7.832883 31 32 33 34 35 31 C 0.000000 32 H 15.005952 0.000000 33 H 13.458595 4.166973 0.000000 34 H 10.007355 5.504134 6.080867 0.000000 35 H 9.852687 7.880546 6.996288 4.191200 0.000000 36 H 8.645959 6.865237 4.864268 3.963094 5.178132 37 H 6.621980 9.745319 9.770936 5.004972 7.557735 38 H 4.582941 11.781756 11.257402 6.905420 8.589114 39 H 2.675683 14.045635 13.147825 9.024881 9.916979 40 H 2.676306 13.175000 11.220796 8.448602 7.758225 41 H 4.595894 10.705867 8.914687 6.105218 5.945782 42 H 11.092670 5.195691 2.573310 4.785260 6.272274 43 H 11.397092 4.810916 3.530600 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591443 2.279729 0.000000 39 H 8.314091 4.705926 2.453800 0.000000 40 H 6.590625 6.321167 4.956566 4.303187 0.000000 41 H 4.194719 4.776289 4.296264 4.955353 2.475341 42 H 2.491784 7.491344 8.824386 10.690127 8.997664 43 H 3.227626 6.971420 8.518991 10.597358 9.609525 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235410 1.775806 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): 0.3258603 0.0643689 0.0619615 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 2863.8718921693 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 = 2863.8377442053 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000024 -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 4.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3244 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2493 2282. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001342 -0.000000231 -0.000000115 2 9 -0.000000291 -0.000001683 0.000000016 3 9 -0.000001221 0.000001142 0.000000176 4 8 0.000001008 0.000000677 -0.000000051 5 1 0.000001232 0.000000695 -0.000000208 6 7 -0.000000095 0.000002045 -0.000000081 7 7 0.000001141 0.000001403 -0.000000059 8 7 0.000000289 0.000001785 0.000000025 9 7 0.000000056 -0.000000192 0.000000008 10 7 -0.000000944 -0.000002021 0.000000010 11 6 0.000000721 0.000001560 -0.000000134 12 6 -0.000000412 0.000002144 0.000000135 13 6 0.000000219 0.000001670 -0.000000049 14 6 0.000000469 0.000001019 -0.000000026 15 6 -0.000000428 0.000000254 -0.000000049 16 6 0.000000065 -0.000000534 0.000000020 17 6 -0.000000400 -0.000000834 0.000000046 18 6 -0.000001408 -0.000001034 0.000000119 19 6 -0.000001464 -0.000000053 0.000000192 20 6 -0.000000950 0.000000401 0.000000022 21 6 0.000000093 0.000000451 0.000000108 22 6 0.000000383 0.000000142 -0.000000099 23 6 0.000001092 -0.000000702 -0.000000090 24 6 0.000000554 -0.000000561 -0.000000056 25 6 0.000000165 -0.000000916 0.000000019 26 6 0.000000656 -0.000001212 -0.000000061 27 6 0.000000377 -0.000001674 -0.000000088 28 6 -0.000000379 -0.000001490 -0.000000059 29 6 -0.000000857 -0.000001021 -0.000000045 30 6 -0.000000606 -0.000000791 0.000000045 31 6 -0.000000854 -0.000001538 0.000000382 32 1 0.000001086 0.000001434 -0.000000123 33 1 -0.000000773 0.000002418 0.000000018 34 1 0.000000600 -0.000000601 -0.000000056 35 1 -0.000001614 -0.000001321 0.000000154 36 1 -0.000000387 0.000000916 -0.000000014 37 1 0.000001642 -0.000001068 -0.000000136 38 1 0.000001270 -0.000001283 -0.000000088 39 1 0.000000719 -0.000001793 -0.000000014 40 1 -0.000001501 -0.000000996 0.000000152 41 1 -0.000000965 -0.000000527 0.000000099 42 1 -0.000000302 0.000001882 0.000000014 43 1 0.000000673 0.000002039 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 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 0.000000436 RMS 0.000000086 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= 1.77D-11 DEPred=-1.65D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.51184670D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62631 0.37369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000182 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.965180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726875 5.241251 7.313438 2 9 0 -1.081501 8.017144 3.886811 3 9 0 3.942209 9.708345 4.065613 4 8 0 3.113880 5.632793 4.849606 5 1 0 3.282255 5.418400 3.910351 6 7 0 5.206602 7.486691 0.927464 7 7 0 4.349753 6.049003 2.434282 8 7 0 4.957425 7.084185 3.062074 9 7 0 2.067079 7.504728 8.473854 10 7 0 -0.540189 9.410958 15.374026 11 6 0 4.523287 6.339384 1.157406 12 6 0 5.457234 7.928565 2.149220 13 6 0 4.960817 7.154181 4.513324 14 6 0 3.562562 6.916598 5.053946 15 6 0 2.450184 8.030542 4.955505 16 6 0 1.092324 7.559614 4.617127 17 6 0 0.152958 8.435555 4.211236 18 6 0 0.395488 9.854147 4.353729 19 6 0 1.685187 10.264591 4.333195 20 6 0 2.693338 9.394643 4.472583 21 6 0 3.119344 7.538000 6.306968 22 6 0 2.338061 6.871808 7.369173 23 6 0 1.066651 5.465550 8.879412 24 6 0 1.345864 6.720263 9.346059 25 6 0 0.942432 7.281845 10.649994 26 6 0 0.409240 6.470513 11.659532 27 6 0 0.024181 7.012948 12.874882 28 6 0 0.174710 8.386425 13.099349 29 6 0 0.712917 9.206857 12.101900 30 6 0 1.092368 8.653135 10.889269 31 6 0 -0.220568 8.953009 14.357356 32 1 0 4.143982 5.700276 0.373447 33 1 0 5.982892 8.833452 2.414350 34 1 0 0.856073 6.508042 4.713112 35 1 0 -0.443315 10.491822 4.628014 36 1 0 3.765181 8.310292 6.711897 37 1 0 0.508534 4.673580 9.356800 38 1 0 0.301001 5.402528 11.506847 39 1 0 -0.386355 6.377534 13.651150 40 1 0 0.830156 10.270068 12.277945 41 1 0 1.509531 9.282291 10.112291 42 1 0 5.360574 8.120281 4.807263 43 1 0 5.603781 6.364165 4.909197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228224 0.000000 3 F 5.950714 5.303753 0.000000 4 O 2.854392 4.920704 4.232128 0.000000 5 H 3.745876 5.079015 4.343187 0.978016 0.000000 6 N 7.611252 6.969889 4.047519 4.816598 4.108352 7 N 5.598045 5.956671 4.027172 2.744886 1.927690 8 N 5.648623 6.165974 2.987302 2.949655 2.510101 9 N 2.566248 5.587225 5.273010 4.211307 5.162846 10 N 9.354097 11.584120 12.168013 11.763936 12.726644 11 C 6.850003 6.455864 4.488343 4.014728 3.157068 12 C 6.914216 6.766249 3.022495 4.248996 3.759394 13 C 4.685971 6.135701 2.785994 2.416379 2.488792 14 C 3.358845 4.913322 2.985764 1.375219 1.905513 15 C 3.723327 3.689863 2.415175 2.490162 2.933935 16 C 3.612139 2.338420 3.611518 2.802387 3.143267 17 C 4.722758 1.343208 3.999953 4.126748 4.357322 18 C 5.640148 2.402933 3.561391 5.045333 5.310919 19 C 5.841021 3.592330 2.339906 4.874566 5.120057 20 C 5.123980 4.060793 1.350449 3.804014 4.058748 21 C 2.868276 4.871739 3.226635 2.398697 3.203594 22 C 1.742231 5.013187 4.640339 2.912949 3.868765 23 C 1.714200 6.004269 7.031558 4.523102 5.440836 24 C 2.542478 6.113705 6.599451 4.952430 5.915351 25 C 3.988983 7.097719 7.631556 6.409295 7.373601 26 C 4.704868 8.064091 8.979590 7.375089 8.331324 27 C 6.080110 9.111331 10.010961 8.709542 9.670597 28 C 6.765952 9.305121 9.876736 9.180385 10.144146 29 C 6.299485 8.492528 8.675352 8.434117 9.383783 30 C 4.982983 7.359661 7.469762 7.048866 7.997775 31 C 8.196735 10.547481 11.127409 10.608473 11.571653 32 H 7.363191 6.709492 5.453203 4.593654 3.651262 33 H 7.417456 7.262242 2.767037 4.940235 4.603699 34 H 3.020719 2.591208 4.492820 2.425362 2.778147 35 H 6.284085 2.660957 4.490318 6.026019 6.335181 36 H 3.733035 5.617595 2.998118 3.325857 4.055233 37 H 2.445799 6.605180 8.070666 5.293648 6.157279 38 H 4.432134 8.173890 9.336510 7.230779 8.160569 39 H 6.776687 9.925415 11.032375 9.501235 10.452837 40 H 7.123162 8.896135 8.800159 9.049859 9.978382 41 H 4.920450 6.860805 6.531598 6.602169 7.519061 42 H 5.270056 6.508318 2.254717 3.352167 3.524773 43 H 4.698053 6.962084 3.828315 2.595778 2.698453 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173428 6.618622 6.149659 0.000000 10 N 15.666256 14.235563 13.682902 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805216 15.400833 12 C 1.323162 2.200120 1.340183 7.188447 14.596646 13 C 3.609621 2.432536 1.452940 4.917560 12.381800 14 C 4.478362 2.869674 2.437474 3.778642 11.382375 15 C 4.911082 3.727120 3.281300 3.577992 10.926732 16 C 5.526863 4.202094 4.193236 3.978380 11.036461 17 C 6.101050 5.144538 5.121492 4.764474 11.226743 18 C 6.363251 5.813743 5.491114 5.028858 11.068824 19 C 5.631704 5.336381 4.736906 4.990766 11.295173 20 C 4.746013 4.253432 3.529000 4.469245 11.370903 21 C 5.770471 4.327667 3.756836 2.409100 9.955487 22 C 7.078292 5.392314 5.045520 1.301668 8.877460 23 C 9.190086 7.256643 7.183281 2.307288 7.767123 24 C 9.293301 7.566148 7.257015 1.377054 6.865379 25 C 10.618508 8.979290 8.586953 2.459694 5.389598 26 C 11.799346 10.040445 9.745709 3.737188 4.831677 27 C 13.031605 11.342217 10.983313 4.876918 3.509229 28 C 13.201675 11.689233 11.194511 5.074806 2.595170 29 C 12.166355 10.800993 10.209801 4.230097 3.509807 30 C 10.840898 9.427558 8.869343 2.846600 4.832452 31 C 14.559061 13.095066 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131391 8.554891 16.147074 33 H 2.151098 3.228110 2.128630 7.335986 14.520238 34 H 5.849443 4.196377 4.458582 4.074690 11.136946 35 H 7.392323 6.893808 6.575116 5.478622 10.800669 36 H 6.017946 4.873719 4.030632 2.576232 9.735510 37 H 10.051823 8.035421 8.076337 3.350232 7.729786 38 H 11.846181 9.955991 9.788996 4.091127 5.632956 39 H 13.942869 12.180180 11.882082 5.839033 3.491938 40 H 12.479338 11.273981 10.588507 4.862941 3.493084 41 H 10.062483 8.801865 8.150166 2.480941 5.648341 42 H 3.934207 3.308018 2.069229 4.966880 12.171333 43 H 4.155962 2.792332 2.085202 5.149361 12.511753 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612657 1.517839 0.000000 15 C 4.645786 4.114363 2.695702 1.577323 0.000000 16 C 5.022961 5.027835 3.891066 2.589664 1.476502 17 C 5.728838 5.713518 4.984845 3.826590 2.448514 18 C 6.293550 5.847136 5.306366 4.376055 2.812374 19 C 5.792038 4.945210 4.520713 3.905519 2.442021 20 C 4.865565 3.896988 3.187913 2.689655 1.467348 21 C 5.470441 4.785931 2.599134 1.467190 1.586450 22 C 6.606417 6.172024 3.887732 2.619482 2.679744 23 C 8.505369 8.404710 6.089231 4.792630 4.887780 24 C 8.791765 8.376028 6.050743 4.834721 4.713100 25 C 10.189210 9.647012 7.336378 6.189850 5.938103 26 C 11.279948 10.865274 8.500149 7.333225 7.179353 27 C 12.569602 12.058036 9.711127 8.584665 8.344910 28 C 12.872859 12.166347 9.906819 8.852482 8.463251 29 C 11.938311 11.099478 8.935581 7.939737 7.448005 30 C 10.575151 9.796199 7.606868 6.570267 6.118892 31 C 14.267932 13.502796 11.268873 10.247560 9.817264 32 H 1.080241 3.137399 4.463142 4.870786 5.412425 33 H 3.151307 1.079551 2.875809 4.061994 4.425174 34 H 5.110768 5.455466 4.160088 2.758291 2.217646 35 H 7.345407 6.894286 6.352767 5.386158 3.812806 36 H 5.942355 4.881268 2.756785 2.175371 2.211874 37 H 9.280259 9.329189 7.031036 5.733478 5.866054 38 H 11.216788 10.978742 8.584378 7.387159 7.378721 39 H 13.423848 12.994138 10.615804 9.476099 9.294764 40 H 12.359446 11.379084 9.330619 8.420093 7.826755 41 H 9.896131 8.990408 6.912935 5.949647 5.389262 42 H 4.146577 2.666700 1.086073 2.177740 2.915544 43 H 3.904360 3.175894 1.092815 2.119601 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639099 3.741276 4.074196 3.658809 2.644536 22 C 3.098176 4.146389 4.664851 4.599389 3.857610 23 C 4.748983 5.607819 6.339720 6.639387 6.124053 24 C 4.809531 5.543614 5.970578 6.148675 5.720032 25 C 6.041119 6.588773 6.823404 7.024985 6.759438 26 C 7.158786 7.707411 8.051330 8.348549 8.088255 27 C 8.344477 8.780613 8.990013 9.289378 9.132114 28 C 8.571681 8.888275 8.870671 9.091452 9.043289 29 C 7.673278 7.948021 7.781639 7.900436 7.884403 30 C 6.366754 6.747293 6.681419 6.777192 6.654833 31 C 9.926596 10.166171 10.063008 10.287660 10.314777 32 H 5.547844 6.175650 6.866477 6.523668 5.705754 33 H 5.512944 6.113530 6.001841 4.919390 3.920768 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477894 4.395128 4.393094 3.715358 2.709094 37 H 5.579830 6.384021 7.202900 7.607925 7.135642 38 H 7.262744 7.902348 8.425730 8.775928 8.434520 39 H 9.230243 9.676688 9.956915 10.306541 10.140688 40 H 8.130402 8.300351 7.947020 7.990630 8.072267 41 H 5.773951 6.113895 5.893144 5.864616 5.763708 42 H 4.309113 5.251086 5.278642 4.281504 2.974921 43 H 4.676286 5.872757 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279644 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521979 4.950448 3.765426 2.422061 30 C 5.133191 4.137143 3.768406 2.486312 1.400061 31 C 8.829837 7.727398 6.620209 5.705433 4.229644 32 H 6.295536 7.319427 9.048563 9.453973 10.879279 33 H 5.003057 6.456246 8.792566 8.603266 9.779548 34 H 2.953572 3.063213 4.299905 4.663596 5.987721 35 H 4.923058 5.324895 6.754095 6.299664 6.963369 36 H 1.085130 2.130239 4.480261 3.914089 4.953204 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737445 2.738096 2.162744 39 H 8.220318 6.865129 5.070742 4.653156 3.404466 40 H 6.953931 6.157759 5.889766 4.632821 3.404748 41 H 4.484924 3.744542 4.035300 2.679158 2.147676 42 H 2.758854 4.154233 6.485967 6.219213 7.372955 43 H 3.082868 4.119964 6.095544 6.159740 7.451648 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912903 13.228067 13.598496 12.713179 11.340821 33 H 11.050903 12.175517 12.169799 11.034523 9.786419 34 H 6.960877 8.219578 8.620995 7.867546 6.542337 35 H 8.144939 8.962810 8.750895 7.671179 6.703910 36 H 6.255095 7.325337 7.327811 6.258776 4.971107 37 H 2.922568 4.252546 5.282361 5.303579 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613421 9.736003 9.783798 8.717401 7.449316 43 H 8.518308 9.747050 10.032095 9.150760 7.832846 31 32 33 34 35 31 C 0.000000 32 H 15.005975 0.000000 33 H 13.458552 4.166973 0.000000 34 H 10.007420 5.504137 6.080799 0.000000 35 H 9.852800 7.880581 6.996188 4.191200 0.000000 36 H 8.645943 6.865247 4.864242 3.963099 5.178135 37 H 6.621984 9.745317 9.770913 5.004984 7.557736 38 H 4.582941 11.781755 11.257381 6.905440 8.589137 39 H 2.675684 14.045641 13.147796 9.024920 9.917036 40 H 2.676306 13.175034 11.220743 8.448681 7.758373 41 H 4.595894 10.705898 8.914635 6.105293 5.945912 42 H 11.092649 5.195694 2.573310 4.785259 6.272278 43 H 11.397055 4.810903 3.530633 4.753933 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591447 2.279723 0.000000 39 H 8.314087 4.705925 2.453799 0.000000 40 H 6.590598 6.321172 4.956566 4.303187 0.000000 41 H 4.194690 4.776294 4.296265 4.955353 2.475340 42 H 2.491789 7.491350 8.824391 10.690122 8.997631 43 H 3.227629 6.971426 8.518990 10.597341 9.609475 41 42 43 41 H 0.000000 42 H 6.657637 0.000000 43 H 7.235367 1.775805 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): 0.3258586 0.0643687 0.0619615 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 2863.8707953390 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 = 2863.8366473992 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000032 0.000016 -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 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001242 -0.000000362 -0.000000160 2 9 -0.000000227 -0.000001671 0.000000025 3 9 -0.000001179 0.000001128 0.000000057 4 8 0.000001297 0.000000639 -0.000000223 5 1 0.000001227 0.000000944 0.000000086 6 7 0.000000149 0.000002230 -0.000000058 7 7 0.000000672 0.000001314 -0.000000008 8 7 0.000000072 0.000001765 -0.000000357 9 7 0.000000067 -0.000000074 -0.000000015 10 7 -0.000001065 -0.000001841 0.000000189 11 6 0.000000693 0.000001633 0.000000268 12 6 0.000000038 0.000002012 -0.000000070 13 6 0.000000230 0.000001785 -0.000000068 14 6 -0.000000053 0.000000411 -0.000000124 15 6 0.000000114 0.000000543 0.000000024 16 6 -0.000000098 -0.000000397 0.000000025 17 6 -0.000000520 -0.000001205 0.000000091 18 6 -0.000001209 -0.000000693 0.000000151 19 6 -0.000001644 -0.000000066 0.000000031 20 6 -0.000001074 0.000000272 0.000000229 21 6 0.000000144 0.000000610 -0.000000108 22 6 0.000000352 0.000000071 0.000000080 23 6 0.000001378 -0.000000776 -0.000000145 24 6 0.000000407 -0.000000557 -0.000000035 25 6 0.000000172 -0.000000810 -0.000000034 26 6 0.000000708 -0.000001292 -0.000000093 27 6 0.000000276 -0.000001333 0.000000149 28 6 -0.000000463 -0.000001409 0.000000042 29 6 -0.000000918 -0.000001047 0.000000213 30 6 -0.000000619 -0.000000884 0.000000032 31 6 -0.000000602 -0.000001979 -0.000000122 32 1 0.000001020 0.000001458 -0.000000063 33 1 -0.000000705 0.000002360 0.000000082 34 1 0.000000619 -0.000000602 -0.000000065 35 1 -0.000001635 -0.000001392 0.000000159 36 1 -0.000000393 0.000000844 0.000000071 37 1 0.000001631 -0.000001020 -0.000000156 38 1 0.000001250 -0.000001268 -0.000000111 39 1 0.000000711 -0.000001757 -0.000000093 40 1 -0.000001496 -0.000001067 0.000000130 41 1 -0.000000930 -0.000000532 0.000000073 42 1 -0.000000338 0.000001945 0.000000009 43 1 0.000000698 0.000002069 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 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 0.000000248 RMS 0.000000069 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= 2.32D-11 DEPred=-4.97D-11 R=-4.67D-01 Trust test=-4.67D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.87816791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65461 0.34539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 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D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000195 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.905446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726909 5.241235 7.313448 2 9 0 -1.081503 8.017181 3.886873 3 9 0 3.942224 9.708336 4.065607 4 8 0 3.113873 5.632788 4.849597 5 1 0 3.282236 5.418404 3.910338 6 7 0 5.206598 7.486683 0.927449 7 7 0 4.349720 6.049010 2.434266 8 7 0 4.957416 7.084176 3.062059 9 7 0 2.067090 7.504722 8.473853 10 7 0 -0.540245 9.410973 15.373994 11 6 0 4.523258 6.339390 1.157390 12 6 0 5.457243 7.928548 2.149206 13 6 0 4.960818 7.154167 4.513309 14 6 0 3.562566 6.916589 5.053941 15 6 0 2.450198 8.030544 4.955518 16 6 0 1.092328 7.559629 4.617156 17 6 0 0.152964 8.435580 4.211282 18 6 0 0.395508 9.854170 4.353779 19 6 0 1.685211 10.264601 4.333227 20 6 0 2.693357 9.394645 4.472597 21 6 0 3.119366 7.537988 6.306971 22 6 0 2.338082 6.871797 7.369177 23 6 0 1.066679 5.465537 8.879419 24 6 0 1.345878 6.720256 9.346059 25 6 0 0.942433 7.281842 10.649988 26 6 0 0.409278 6.470505 11.659541 27 6 0 0.024203 7.012945 12.874885 28 6 0 0.174682 8.386431 13.099330 29 6 0 0.712853 9.206868 12.101866 30 6 0 1.092319 8.653141 10.889242 31 6 0 -0.220611 8.953018 14.357330 32 1 0 4.143938 5.700292 0.373431 33 1 0 5.982922 8.833422 2.414338 34 1 0 0.856070 6.508059 4.713139 35 1 0 -0.443285 10.491851 4.628078 36 1 0 3.765214 8.310270 6.711900 37 1 0 0.508564 4.673567 9.356809 38 1 0 0.301080 5.402514 11.506873 39 1 0 -0.386304 6.377527 13.651165 40 1 0 0.830052 10.270086 12.277894 41 1 0 1.509454 9.282301 10.112252 42 1 0 5.360582 8.120264 4.807249 43 1 0 5.603781 6.364146 4.909175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950722 5.303752 0.000000 4 O 2.854391 4.920706 4.232127 0.000000 5 H 3.745877 5.079018 4.343180 0.978015 0.000000 6 N 7.611258 6.969923 4.047520 4.816603 4.108354 7 N 5.598041 5.956673 4.027158 2.744883 1.927687 8 N 5.648621 6.165984 2.987296 2.949655 2.510100 9 N 2.566249 5.587185 5.273014 4.211309 5.162845 10 N 9.354096 11.584022 12.168015 11.763937 12.726641 11 C 6.850005 6.455882 4.488333 4.014728 3.157068 12 C 6.914220 6.766280 3.022502 4.249000 3.759397 13 C 4.685964 6.135704 2.785992 2.416379 2.488792 14 C 3.358842 4.913322 2.985766 1.375218 1.905511 15 C 3.723336 3.689863 2.415175 2.490164 2.933934 16 C 3.612152 2.338420 3.611517 2.802390 3.143268 17 C 4.722772 1.343208 3.999953 4.126751 4.357323 18 C 5.640163 2.402933 3.561391 5.045335 5.310919 19 C 5.841033 3.592330 2.339906 4.874567 5.120055 20 C 5.123989 4.060794 1.350449 3.804014 4.058745 21 C 2.868276 4.871735 3.226642 2.398698 3.203593 22 C 1.742231 5.013173 4.640345 2.912950 3.868765 23 C 1.714200 6.004256 7.031564 4.523102 5.440835 24 C 2.542478 6.113666 6.599455 4.952431 5.915350 25 C 3.988982 7.097660 7.631560 6.409296 7.373600 26 C 4.704868 8.064056 8.979593 7.375090 8.331324 27 C 6.080110 9.111281 10.010964 8.709543 9.670597 28 C 6.765951 9.305037 9.876738 9.180386 10.144144 29 C 6.299484 8.492419 8.675354 8.434118 9.383780 30 C 4.982982 7.359559 7.469765 7.048867 7.997772 31 C 8.196734 10.547389 11.127411 10.608474 11.571650 32 H 7.363193 6.709507 5.453189 4.593653 3.651261 33 H 7.417461 7.262280 2.767058 4.940241 4.603702 34 H 3.020730 2.591208 4.492819 2.425365 2.778150 35 H 6.284101 2.660958 4.490318 6.026021 6.335182 36 H 3.733031 5.617592 2.998131 3.325857 4.055232 37 H 2.445800 6.605171 8.070672 5.293648 6.157279 38 H 4.432134 8.173887 9.336513 7.230779 8.160569 39 H 6.776687 9.925380 11.032379 9.501236 10.452838 40 H 7.123161 8.896003 8.800161 9.049860 9.978378 41 H 4.920448 6.860680 6.531600 6.602170 7.519056 42 H 5.270049 6.508316 2.254716 3.352167 3.524772 43 H 4.698041 6.962086 3.828314 2.595779 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618618 6.149663 0.000000 10 N 15.666262 14.235559 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188457 14.596659 13 C 3.609621 2.432536 1.452941 4.917566 12.381816 14 C 4.478368 2.869670 2.437475 3.778643 11.382377 15 C 4.911096 3.727114 3.281302 3.577980 10.926710 16 C 5.526886 4.202093 4.193243 3.978353 11.036410 17 C 6.101080 5.144538 5.121500 4.764440 11.226668 18 C 6.363278 5.813739 5.491120 5.028827 11.068749 19 C 5.631724 5.336373 4.736908 4.990746 11.295126 20 C 4.746027 4.253423 3.529001 4.469235 11.370880 21 C 5.770478 4.327663 3.756837 2.409101 9.955489 22 C 7.078299 5.392311 5.045521 1.301668 8.877459 23 C 9.190092 7.256639 7.183280 2.307289 7.767121 24 C 9.293307 7.566143 7.257017 1.377054 6.865379 25 C 10.618514 8.979286 8.586957 2.459695 5.389598 26 C 11.799351 10.040441 9.745710 3.737186 4.831678 27 C 13.031610 11.342213 10.983315 4.876917 3.509229 28 C 13.201682 11.689229 11.194517 5.074806 2.595170 29 C 12.166362 10.800989 10.209811 4.230099 3.509806 30 C 10.840905 9.427554 8.869352 2.846603 4.832451 31 C 14.559067 13.095063 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147063 33 H 2.151098 3.228110 2.128630 7.336000 14.520260 34 H 5.849465 4.196377 4.458589 4.074662 11.136896 35 H 7.392352 6.893805 6.575122 5.478586 10.800574 36 H 6.017952 4.873715 4.030631 2.576239 9.735523 37 H 10.051828 8.035417 8.076336 3.350232 7.729782 38 H 11.846184 9.955986 9.788991 4.091123 5.632957 39 H 13.942874 12.180176 11.882082 5.839031 3.491939 40 H 12.479346 11.273978 10.588521 4.862945 3.493083 41 H 10.062491 8.801861 8.150179 2.480948 5.648341 42 H 3.934206 3.308018 2.069228 4.966887 12.171352 43 H 4.155957 2.792338 2.085202 5.149371 12.511781 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612664 1.517839 0.000000 15 C 4.645789 4.114378 2.695700 1.577323 0.000000 16 C 5.022972 5.027858 3.891066 2.589664 1.476502 17 C 5.728852 5.713546 4.984847 3.826590 2.448514 18 C 6.293560 5.847163 5.306366 4.376056 2.812374 19 C 5.792041 4.945232 4.520712 3.905519 2.442020 20 C 4.865565 3.897005 3.187911 2.689655 1.467348 21 C 5.470442 4.785939 2.599132 1.467190 1.586450 22 C 6.606418 6.172032 3.887732 2.619482 2.679741 23 C 8.505369 8.404715 6.089229 4.792629 4.887779 24 C 8.791764 8.376036 6.050747 4.834721 4.713091 25 C 10.189208 9.647022 7.336386 6.189851 5.938090 26 C 11.279947 10.865280 8.500150 7.333224 7.179346 27 C 12.569601 12.058044 9.711131 8.584664 8.344899 28 C 12.872856 12.166360 9.906832 8.852484 8.463232 29 C 11.938307 11.099494 8.935602 7.939741 7.447979 30 C 10.575147 9.796214 7.606887 6.570272 6.118868 31 C 14.267929 13.502809 11.268888 10.247562 9.817243 32 H 1.080241 3.137399 4.463142 4.870785 5.412426 33 H 3.151307 1.079551 2.875808 4.062004 4.425195 34 H 5.110780 5.455486 4.160089 2.758290 2.217645 35 H 7.345418 6.894313 6.352766 5.386158 3.812806 36 H 5.942355 4.881275 2.756782 2.175371 2.211875 37 H 9.280260 9.329194 7.031034 5.733476 5.866055 38 H 11.216788 10.978743 8.584369 7.387154 7.378720 39 H 13.423848 12.994144 10.615805 9.476098 9.294756 40 H 12.359440 11.379104 9.330647 8.420100 7.826725 41 H 9.896126 8.990427 6.912961 5.949653 5.389230 42 H 4.146576 2.666700 1.086073 2.177740 2.915539 43 H 3.904361 3.175886 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658810 2.644539 22 C 3.098166 4.146378 4.664843 4.599386 3.857609 23 C 4.748976 5.607810 6.339715 6.639387 6.124055 24 C 4.809508 5.543583 5.970551 6.148660 5.720025 25 C 6.041085 6.588726 6.823361 7.024959 6.759425 26 C 7.158767 7.707385 8.051307 8.348536 8.088249 27 C 8.344450 8.780574 8.989977 9.289356 9.132103 28 C 8.571637 8.888210 8.870608 9.091412 9.043270 29 C 7.673219 7.947935 7.781553 7.900382 7.884377 30 C 6.366697 6.747211 6.681339 6.777142 6.654808 31 C 9.926548 10.166100 10.062938 10.287617 10.314756 32 H 5.547852 6.175660 6.866483 6.523668 5.705751 33 H 5.512972 6.113566 6.001878 4.919424 3.920796 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709100 37 H 5.579826 6.384015 7.202898 7.607926 7.135644 38 H 7.262743 7.902346 8.425730 8.775928 8.434520 39 H 9.230225 9.676662 9.956891 10.306527 10.140682 40 H 8.130331 8.300247 7.946913 7.990561 8.072234 41 H 5.773879 6.113792 5.893040 5.864549 5.763675 42 H 4.309111 5.251084 5.278638 4.281499 2.974916 43 H 4.676287 5.872759 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295535 7.319426 9.048562 9.453969 10.879273 33 H 5.003068 6.456257 8.792575 8.603278 9.779564 34 H 2.953567 3.063201 4.299895 4.663570 5.987686 35 H 4.923055 5.324886 6.754089 6.299633 6.963316 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865127 5.070744 4.653156 3.404466 40 H 6.953938 6.157762 5.889763 4.632821 3.404748 41 H 4.484932 3.744545 4.035296 2.679158 2.147676 42 H 2.758851 4.154233 6.485966 6.219218 7.372964 43 H 3.082864 4.119965 6.095542 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912901 13.228062 13.598487 12.713167 11.340810 33 H 11.050912 12.175529 12.169819 11.034549 9.786444 34 H 6.960857 8.219550 8.620949 7.867488 6.542280 35 H 8.144909 8.962765 8.750816 7.671071 6.703812 36 H 6.255094 7.325339 7.327822 6.258796 4.971128 37 H 2.922571 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613421 9.736008 9.783814 8.717427 7.449340 43 H 8.518311 9.747059 10.032118 9.150795 7.832879 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458573 4.166973 0.000000 34 H 10.007372 5.504147 6.080823 0.000000 35 H 9.852712 7.880589 6.996225 4.191200 0.000000 36 H 8.645955 6.865246 4.864253 3.963095 5.178134 37 H 6.621980 9.745317 9.770921 5.004977 7.557734 38 H 4.582941 11.781756 11.257382 6.905437 8.589135 39 H 2.675683 14.045639 13.147804 9.024901 9.917006 40 H 2.676306 13.175018 11.220776 8.448612 7.758238 41 H 4.595894 10.705883 8.914667 6.105224 5.945785 42 H 11.092667 5.195693 2.573310 4.785257 6.272272 43 H 11.397081 4.810906 3.530621 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279734 0.000000 39 H 8.314085 4.705928 2.453800 0.000000 40 H 6.590626 6.321165 4.956566 4.303187 0.000000 41 H 4.194722 4.776286 4.296264 4.955353 2.475341 42 H 2.491786 7.491348 8.824381 10.690121 8.997665 43 H 3.227622 6.971423 8.518978 10.597344 9.609520 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235410 1.775805 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): 0.3258597 0.0643689 0.0619615 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 2863.8714536446 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 = 2863.8373056925 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3298 2692. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001325 -0.000000217 -0.000000116 2 9 -0.000000252 -0.000001667 0.000000049 3 9 -0.000001206 0.000001157 0.000000091 4 8 0.000001056 0.000000666 -0.000000073 5 1 0.000001206 0.000000719 -0.000000187 6 7 0.000000063 0.000001923 0.000000017 7 7 0.000000844 0.000001528 -0.000000110 8 7 0.000000223 0.000001775 0.000000021 9 7 0.000000053 -0.000000148 -0.000000023 10 7 -0.000000978 -0.000001984 0.000000098 11 6 0.000000610 0.000001644 -0.000000153 12 6 -0.000000158 0.000002106 0.000000071 13 6 0.000000285 0.000001662 0.000000006 14 6 0.000000458 0.000000922 -0.000000064 15 6 -0.000000321 0.000000241 0.000000128 16 6 0.000000070 -0.000000546 0.000000003 17 6 -0.000000536 -0.000000910 0.000000002 18 6 -0.000001290 -0.000000899 0.000000119 19 6 -0.000001456 -0.000000248 0.000000168 20 6 -0.000001031 0.000000555 0.000000017 21 6 -0.000000002 0.000000573 -0.000000004 22 6 0.000000419 0.000000079 -0.000000061 23 6 0.000001179 -0.000000705 -0.000000070 24 6 0.000000487 -0.000000619 -0.000000046 25 6 0.000000205 -0.000000898 -0.000000010 26 6 0.000000624 -0.000001207 -0.000000011 27 6 0.000000365 -0.000001468 -0.000000081 28 6 -0.000000434 -0.000001413 0.000000115 29 6 -0.000000904 -0.000001161 0.000000132 30 6 -0.000000581 -0.000000776 0.000000066 31 6 -0.000000747 -0.000001700 -0.000000006 32 1 0.000001035 0.000001447 -0.000000129 33 1 -0.000000723 0.000002399 0.000000031 34 1 0.000000583 -0.000000648 -0.000000038 35 1 -0.000001646 -0.000001333 0.000000167 36 1 -0.000000385 0.000000935 0.000000029 37 1 0.000001645 -0.000001067 -0.000000134 38 1 0.000001218 -0.000001303 -0.000000127 39 1 0.000000677 -0.000001785 -0.000000060 40 1 -0.000001459 -0.000001020 0.000000148 41 1 -0.000000914 -0.000000533 0.000000089 42 1 -0.000000304 0.000001902 0.000000011 43 1 0.000000696 0.000002021 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 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 0.000000145 RMS 0.000000038 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= -4.18D-11 DEPred=-1.91D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.47549128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.344441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726897 5.241242 7.313446 2 9 0 -1.081505 8.017137 3.886841 3 9 0 3.942205 9.708338 4.065600 4 8 0 3.113885 5.632788 4.849606 5 1 0 3.282244 5.418404 3.910346 6 7 0 5.206612 7.486696 0.927459 7 7 0 4.349718 6.049028 2.434271 8 7 0 4.957420 7.084190 3.062067 9 7 0 2.067088 7.504724 8.473855 10 7 0 -0.540217 9.410971 15.374010 11 6 0 4.523263 6.339408 1.157395 12 6 0 5.457256 7.928558 2.149217 13 6 0 4.960818 7.154179 4.513317 14 6 0 3.562566 6.916594 5.053945 15 6 0 2.450188 8.030537 4.955511 16 6 0 1.092325 7.559609 4.617141 17 6 0 0.152956 8.435549 4.211256 18 6 0 0.395486 9.854141 4.353746 19 6 0 1.685185 10.264584 4.333202 20 6 0 2.693338 9.394638 4.472584 21 6 0 3.119354 7.537995 6.306969 22 6 0 2.338074 6.871802 7.369177 23 6 0 1.066671 5.465543 8.879419 24 6 0 1.345875 6.720259 9.346062 25 6 0 0.942435 7.281844 10.649994 26 6 0 0.409235 6.470515 11.659529 27 6 0 0.024167 7.012954 12.874875 28 6 0 0.174698 8.386432 13.099340 29 6 0 0.712914 9.206860 12.101894 30 6 0 1.092372 8.653134 10.889267 31 6 0 -0.220589 8.953018 14.357343 32 1 0 4.143940 5.700315 0.373434 33 1 0 5.982941 8.833428 2.414351 34 1 0 0.856075 6.508036 4.713130 35 1 0 -0.443314 10.491816 4.628037 36 1 0 3.765192 8.310286 6.711897 37 1 0 0.508557 4.673571 9.356809 38 1 0 0.300993 5.402531 11.506846 39 1 0 -0.386376 6.377542 13.651142 40 1 0 0.830153 10.270071 12.277937 41 1 0 1.509541 9.282288 10.112291 42 1 0 5.360576 8.120278 4.807258 43 1 0 5.603784 6.364161 4.909185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228225 0.000000 3 F 5.950718 5.303752 0.000000 4 O 2.854392 4.920704 4.232126 0.000000 5 H 3.745875 5.079003 4.343177 0.978015 0.000000 6 N 7.611263 6.969916 4.047511 4.816609 4.108362 7 N 5.598041 5.956643 4.027139 2.744883 1.927689 8 N 5.648624 6.165976 2.987289 2.949658 2.510106 9 N 2.566248 5.587209 5.273016 4.211308 5.162844 10 N 9.354097 11.584076 12.168019 11.763937 12.726641 11 C 6.850007 6.455856 4.488315 4.014733 3.157074 12 C 6.914225 6.766283 3.022502 4.249006 3.759405 13 C 4.685968 6.135702 2.785992 2.416379 2.488795 14 C 3.358844 4.913321 2.985764 1.375219 1.905511 15 C 3.723329 3.689863 2.415176 2.490163 2.933927 16 C 3.612141 2.338420 3.611517 2.802388 3.143257 17 C 4.722760 1.343208 3.999952 4.126749 4.357310 18 C 5.640152 2.402933 3.561391 5.045333 5.310907 19 C 5.841024 3.592330 2.339906 4.874565 5.120045 20 C 5.123983 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013180 4.640344 2.912950 3.868764 23 C 1.714200 6.004260 7.031563 4.523102 5.440834 24 C 2.542478 6.113686 6.599457 4.952431 5.915349 25 C 3.988983 7.097692 7.631562 6.409296 7.373599 26 C 4.704868 8.064058 8.979596 7.375091 8.331324 27 C 6.080111 9.111293 10.010967 8.709544 9.670597 28 C 6.765952 9.305083 9.876741 9.180386 10.144143 29 C 6.299485 8.492495 8.675357 8.434117 9.383779 30 C 4.982983 7.359633 7.469768 7.048866 7.997771 31 C 8.196735 10.547439 11.127414 10.608474 11.571650 32 H 7.363193 6.709469 5.453168 4.593657 3.651265 33 H 7.417469 7.262297 2.767073 4.940248 4.603711 34 H 3.020719 2.591208 4.492819 2.425363 2.778139 35 H 6.284088 2.660958 4.490318 6.026020 6.335170 36 H 3.733034 5.617594 2.998128 3.325857 4.055233 37 H 2.445799 6.605171 8.070670 5.293648 6.157278 38 H 4.432134 8.173857 9.336517 7.230783 8.160571 39 H 6.776687 9.925374 11.032381 9.501238 10.452838 40 H 7.123162 8.896103 8.800165 9.049858 9.978377 41 H 4.920450 6.860784 6.531603 6.602168 7.519055 42 H 5.270052 6.508319 2.254721 3.352167 3.524775 43 H 4.698050 6.962083 3.828315 2.595776 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618613 6.149660 0.000000 10 N 15.666261 14.235553 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188458 14.596657 13 C 3.609621 2.432537 1.452941 4.917563 12.381807 14 C 4.478370 2.869664 2.437475 3.778643 11.382376 15 C 4.911094 3.727096 3.281298 3.577987 10.926721 16 C 5.526883 4.202070 4.193237 3.978369 11.036437 17 C 6.101073 5.144509 5.121492 4.764461 11.226710 18 C 6.363268 5.813710 5.491111 5.028848 11.068792 19 C 5.631713 5.336346 4.736899 4.990760 11.295154 20 C 4.746019 4.253400 3.528993 4.469243 11.370894 21 C 5.770478 4.327657 3.756836 2.409101 9.955487 22 C 7.078301 5.392306 5.045520 1.301668 8.877460 23 C 9.190096 7.256638 7.183282 2.307288 7.767123 24 C 9.293309 7.566141 7.257017 1.377054 6.865379 25 C 10.618515 8.979283 8.586955 2.459694 5.389598 26 C 11.799355 10.040441 9.745714 3.737189 4.831677 27 C 13.031613 11.342212 10.983317 4.876919 3.509229 28 C 13.201681 11.689224 11.194513 5.074806 2.595170 29 C 12.166359 10.800981 10.209800 4.230096 3.509807 30 C 10.840902 9.427546 8.869342 2.846599 4.832451 31 C 14.559066 13.095057 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147061 33 H 2.151098 3.228110 2.128630 7.336004 14.520258 34 H 5.849466 4.196359 4.458586 4.074677 11.136922 35 H 7.392341 6.893775 6.575113 5.478609 10.800627 36 H 6.017950 4.873710 4.030630 2.576235 9.735515 37 H 10.051833 8.035418 8.076338 3.350232 7.729786 38 H 11.846192 9.955991 9.789002 4.091129 5.632956 39 H 13.942878 12.180177 11.882088 5.839034 3.491938 40 H 12.479340 11.273966 10.588505 4.862940 3.493084 41 H 10.062486 8.801850 8.150163 2.480939 5.648341 42 H 3.934206 3.308017 2.069228 4.966881 12.171339 43 H 4.155956 2.792345 2.085203 5.149367 12.511769 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612668 1.517839 0.000000 15 C 4.645777 4.114383 2.695701 1.577322 0.000000 16 C 5.022954 5.027863 3.891066 2.589664 1.476502 17 C 5.728826 5.713549 4.984846 3.826590 2.448515 18 C 6.293532 5.847165 5.306365 4.376055 2.812374 19 C 5.792015 4.945233 4.520711 3.905518 2.442020 20 C 4.865545 3.897007 3.187911 2.689654 1.467348 21 C 5.470437 4.785941 2.599133 1.467190 1.586449 22 C 6.606415 6.172035 3.887732 2.619482 2.679743 23 C 8.505370 8.404720 6.089231 4.792630 4.887778 24 C 8.791763 8.376039 6.050746 4.834722 4.713096 25 C 10.189207 9.647023 7.336382 6.189851 5.938097 26 C 11.279948 10.865286 8.500156 7.333228 7.179347 27 C 12.569601 12.058049 9.711134 8.584667 8.344902 28 C 12.872854 12.166358 9.906826 8.852483 8.463243 29 C 11.938303 11.099487 8.935585 7.939737 7.447996 30 C 10.575143 9.796208 7.606870 6.570267 6.118884 31 C 14.267926 13.502807 11.268880 10.247561 9.817254 32 H 1.080241 3.137399 4.463143 4.870781 5.412408 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110768 5.455492 4.160089 2.758291 2.217646 35 H 7.345389 6.894315 6.352766 5.386158 3.812806 36 H 5.942350 4.881275 2.756784 2.175372 2.211875 37 H 9.280262 9.329199 7.031035 5.733477 5.866053 38 H 11.216792 10.978756 8.584386 7.387163 7.378716 39 H 13.423849 12.994151 10.615813 9.476102 9.294756 40 H 12.359435 11.379092 9.330622 8.420092 7.826746 41 H 9.896121 8.990416 6.912935 5.949645 5.389255 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904365 3.175883 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098172 4.146385 4.664849 4.599389 3.857611 23 C 4.748977 5.607812 6.339716 6.639387 6.124054 24 C 4.809520 5.543600 5.970567 6.148670 5.720030 25 C 6.041103 6.588752 6.823386 7.024975 6.759434 26 C 7.158768 7.707386 8.051309 8.348538 8.088251 27 C 8.344457 8.780584 8.989987 9.289363 9.132108 28 C 8.571661 8.888247 8.870645 9.091436 9.043283 29 C 7.673259 7.947996 7.781614 7.900422 7.884397 30 C 6.366738 6.747271 6.681399 6.777181 6.654828 31 C 9.926574 10.166140 10.062978 10.287643 10.314770 32 H 5.547827 6.175624 6.866445 6.523633 5.705725 33 H 5.512987 6.113583 6.001896 4.919441 3.920811 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715360 2.709099 37 H 5.579825 6.384014 7.202897 7.607924 7.135643 38 H 7.262728 7.902325 8.425710 8.775917 8.434517 39 H 9.230222 9.676658 9.956888 10.306525 10.140682 40 H 8.130383 8.300326 7.946995 7.990615 8.072260 41 H 5.773938 6.113878 5.893129 5.864608 5.763705 42 H 4.309114 5.251088 5.278643 4.281504 2.974921 43 H 4.676285 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521978 4.950448 3.765426 2.422061 30 C 5.133190 4.137142 3.768406 2.486312 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295529 7.319423 9.048563 9.453968 10.879271 33 H 5.003074 6.456263 8.792581 8.603283 9.779566 34 H 2.953569 3.063206 4.299897 4.663582 5.987703 35 H 4.923056 5.324891 6.754090 6.299651 6.963346 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288249 4.840326 2.737444 2.738096 2.162744 39 H 8.220320 6.865130 5.070742 4.653156 3.404466 40 H 6.953930 6.157758 5.889767 4.632821 3.404748 41 H 4.484922 3.744540 4.035301 2.679158 2.147676 42 H 2.758852 4.154231 6.485965 6.219214 7.372957 43 H 3.082869 4.119966 6.095545 6.159746 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228060 13.598485 12.713165 11.340809 33 H 11.050922 12.175536 12.169819 11.034542 9.786438 34 H 6.960857 8.219556 8.620973 7.867527 6.542320 35 H 8.144911 8.962776 8.750860 7.671148 6.703885 36 H 6.255099 7.325342 7.327815 6.258779 4.971109 37 H 2.922567 4.252545 5.282361 5.303580 4.304206 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736009 9.783803 8.717404 7.449317 43 H 8.518321 9.747065 10.032109 9.150771 7.832855 31 32 33 34 35 31 C 0.000000 32 H 15.005962 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007397 5.504128 6.080837 0.000000 35 H 9.852761 7.880548 6.996243 4.191200 0.000000 36 H 8.645947 6.865240 4.864256 3.963097 5.178134 37 H 6.621984 9.745318 9.770927 5.004976 7.557732 38 H 4.582941 11.781755 11.257399 6.905420 8.589111 39 H 2.675684 14.045637 13.147815 9.024897 9.917001 40 H 2.676306 13.175016 11.220762 8.448662 7.758341 41 H 4.595894 10.705882 8.914654 6.105279 5.945892 42 H 11.092655 5.195692 2.573310 4.785260 6.272277 43 H 11.397070 4.810911 3.530614 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591452 2.279720 0.000000 39 H 8.314092 4.705924 2.453799 0.000000 40 H 6.590600 6.321173 4.956566 4.303187 0.000000 41 H 4.194690 4.776295 4.296265 4.955353 2.475340 42 H 2.491787 7.491348 8.824398 10.690129 8.997633 43 H 3.227630 6.971427 8.519005 10.597358 9.609485 41 42 43 41 H 0.000000 42 H 6.657635 0.000000 43 H 7.235371 1.775806 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): 0.3258594 0.0643688 0.0619615 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 2863.8713528419 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 = 2863.8372048890 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000031 -0.000027 0.000017 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 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1700 218. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001351 -0.000000293 -0.000000112 2 9 -0.000000267 -0.000001684 0.000000013 3 9 -0.000001201 0.000001096 0.000000125 4 8 0.000001151 0.000000633 -0.000000117 5 1 0.000001214 0.000000829 -0.000000063 6 7 0.000000051 0.000002107 -0.000000050 7 7 0.000000775 0.000001363 -0.000000046 8 7 0.000000262 0.000001771 -0.000000168 9 7 0.000000033 -0.000000109 -0.000000039 10 7 -0.000001033 -0.000001893 0.000000151 11 6 0.000000739 0.000001626 0.000000068 12 6 -0.000000189 0.000002083 -0.000000038 13 6 0.000000175 0.000001733 -0.000000006 14 6 0.000000188 0.000000739 -0.000000051 15 6 -0.000000148 0.000000474 -0.000000079 16 6 -0.000000046 -0.000000469 0.000000026 17 6 -0.000000436 -0.000001014 0.000000099 18 6 -0.000001276 -0.000000859 0.000000136 19 6 -0.000001547 -0.000000103 0.000000107 20 6 -0.000001079 0.000000369 0.000000132 21 6 0.000000190 0.000000450 0.000000067 22 6 0.000000317 0.000000135 -0.000000073 23 6 0.000001168 -0.000000745 -0.000000143 24 6 0.000000530 -0.000000576 -0.000000037 25 6 0.000000154 -0.000000865 -0.000000007 26 6 0.000000631 -0.000001280 -0.000000043 27 6 0.000000309 -0.000001434 0.000000052 28 6 -0.000000437 -0.000001435 0.000000042 29 6 -0.000000903 -0.000001060 0.000000126 30 6 -0.000000587 -0.000000777 0.000000065 31 6 -0.000000658 -0.000001853 -0.000000041 32 1 0.000001047 0.000001468 -0.000000077 33 1 -0.000000703 0.000002353 0.000000050 34 1 0.000000615 -0.000000595 -0.000000066 35 1 -0.000001626 -0.000001344 0.000000164 36 1 -0.000000376 0.000000859 -0.000000005 37 1 0.000001647 -0.000001049 -0.000000137 38 1 0.000001283 -0.000001282 -0.000000096 39 1 0.000000730 -0.000001784 -0.000000074 40 1 -0.000001496 -0.000001039 0.000000120 41 1 -0.000000946 -0.000000532 0.000000091 42 1 -0.000000300 0.000001926 0.000000010 43 1 0.000000689 0.000002062 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 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 0.000000112 RMS 0.000000032 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= 0.00D+00 DEPred=-1.34D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.58202337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 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0.00000 1.21467 D23 2.27152 0.00000 0.00000 0.00001 0.00001 2.27153 D24 0.11744 0.00000 0.00000 0.00001 0.00001 0.11744 D25 -1.95546 0.00000 0.00000 0.00001 0.00001 -1.95546 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 0.00000 0.00000 -3.13015 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 0.00000 0.00000 -3.13479 D30 1.17762 -0.00000 0.00000 -0.00000 -0.00000 1.17761 D31 -1.30774 -0.00000 0.00000 -0.00001 -0.00001 -1.30774 D32 -2.61352 -0.00000 0.00000 -0.00001 -0.00001 -2.61352 D33 -2.99422 0.00000 0.00000 -0.00000 -0.00000 -2.99422 D34 0.80361 -0.00000 0.00000 -0.00001 -0.00001 0.80360 D35 -0.50217 -0.00000 0.00000 -0.00000 -0.00000 -0.50218 D36 -0.89704 -0.00000 0.00000 -0.00000 -0.00000 -0.89704 D37 2.90079 -0.00000 0.00000 -0.00001 -0.00001 2.90079 D38 1.59501 -0.00000 0.00000 -0.00001 -0.00001 1.59501 D39 -0.03269 0.00000 0.00000 0.00000 0.00000 -0.03268 D40 -2.58363 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 0.00002 1.28488 D78 -1.87358 0.00000 0.00000 0.00002 0.00002 -1.87356 D79 -2.66944 0.00000 0.00000 0.00002 0.00002 -2.66942 D80 0.45530 0.00000 0.00000 0.00002 0.00002 0.45532 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95251 0.00000 0.00000 0.00003 0.00003 -2.95248 D86 0.18969 0.00000 0.00000 0.00003 0.00003 0.18972 D87 0.19963 0.00000 0.00000 0.00004 0.00004 0.19967 D88 -2.94136 0.00000 0.00000 0.00004 0.00004 -2.94132 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.032345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726921 5.241230 7.313453 2 9 0 -1.081506 8.017177 3.886888 3 9 0 3.942221 9.708333 4.065600 4 8 0 3.113876 5.632786 4.849596 5 1 0 3.282230 5.418406 3.910335 6 7 0 5.206605 7.486686 0.927447 7 7 0 4.349702 6.049024 2.434259 8 7 0 4.957414 7.084180 3.062055 9 7 0 2.067094 7.504720 8.473853 10 7 0 -0.540258 9.410980 15.373986 11 6 0 4.523247 6.339404 1.157384 12 6 0 5.457256 7.928544 2.149205 13 6 0 4.960819 7.154166 4.513306 14 6 0 3.562568 6.916587 5.053940 15 6 0 2.450199 8.030541 4.955520 16 6 0 1.092328 7.559626 4.617163 17 6 0 0.152962 8.435576 4.211293 18 6 0 0.395507 9.854166 4.353788 19 6 0 1.685209 10.264597 4.333231 20 6 0 2.693356 9.394642 4.472598 21 6 0 3.119371 7.537985 6.306971 22 6 0 2.338088 6.871794 7.369178 23 6 0 1.066689 5.465533 8.879423 24 6 0 1.345883 6.720254 9.346060 25 6 0 0.942434 7.281842 10.649988 26 6 0 0.409274 6.470507 11.659539 27 6 0 0.024196 7.012948 12.874881 28 6 0 0.174676 8.386434 13.099325 29 6 0 0.712853 9.206869 12.101863 30 6 0 1.092322 8.653141 10.889240 31 6 0 -0.220621 8.953024 14.357324 32 1 0 4.143917 5.700314 0.373424 33 1 0 5.982949 8.833410 2.414340 34 1 0 0.856071 6.508055 4.713148 35 1 0 -0.443286 10.491847 4.628091 36 1 0 3.765219 8.310267 6.711900 37 1 0 0.508576 4.673562 9.356814 38 1 0 0.301075 5.402516 11.506872 39 1 0 -0.386316 6.377532 13.651161 40 1 0 0.830054 10.270087 12.277891 41 1 0 1.509461 9.282300 10.112252 42 1 0 5.360583 8.120262 4.807247 43 1 0 5.603782 6.364144 4.909169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920707 4.232126 0.000000 5 H 3.745876 5.079011 4.343175 0.978015 0.000000 6 N 7.611265 6.969939 4.047516 4.816609 4.108360 7 N 5.598039 5.956658 4.027140 2.744881 1.927686 8 N 5.648622 6.165986 2.987290 2.949657 2.510103 9 N 2.566249 5.587176 5.273016 4.211309 5.162844 10 N 9.354096 11.584000 12.168016 11.763937 12.726640 11 C 6.850008 6.455879 4.488318 4.014731 3.157071 12 C 6.914225 6.766299 3.022507 4.249006 3.759403 13 C 4.685963 6.135705 2.785991 2.416379 2.488794 14 C 3.358842 4.913322 2.985766 1.375218 1.905510 15 C 3.723337 3.689863 2.415175 2.490164 2.933929 16 C 3.612153 2.338420 3.611516 2.802390 3.143263 17 C 4.722773 1.343208 3.999952 4.126751 4.357317 18 C 5.640165 2.402934 3.561390 5.045335 5.310913 19 C 5.841034 3.592330 2.339906 4.874567 5.120048 20 C 5.123991 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013169 4.640347 2.912951 3.868765 23 C 1.714200 6.004251 7.031566 4.523102 5.440835 24 C 2.542478 6.113656 6.599458 4.952431 5.915350 25 C 3.988983 7.097645 7.631562 6.409297 7.373599 26 C 4.704868 8.064039 8.979596 7.375091 8.331324 27 C 6.080110 9.111261 10.010966 8.709545 9.670597 28 C 6.765951 9.305017 9.876740 9.180387 10.144143 29 C 6.299484 8.492403 8.675356 8.434118 9.383778 30 C 4.982982 7.359546 7.469767 7.048867 7.997770 31 C 8.196734 10.547367 11.127413 10.608474 11.571649 32 H 7.363195 6.709496 5.453170 4.593655 3.651263 33 H 7.417469 7.262311 2.767079 4.940248 4.603709 34 H 3.020730 2.591208 4.492818 2.425365 2.778145 35 H 6.284102 2.660958 4.490318 6.026021 6.335175 36 H 3.733030 5.617592 2.998136 3.325857 4.055232 37 H 2.445800 6.605165 8.070674 5.293648 6.157279 38 H 4.432134 8.173869 9.336516 7.230781 8.160571 39 H 6.776687 9.925359 11.032381 9.501238 10.452839 40 H 7.123161 8.895988 8.800163 9.049860 9.978375 41 H 4.920448 6.860671 6.531602 6.602169 7.519053 42 H 5.270047 6.508317 2.254719 3.352167 3.524774 43 H 4.698039 6.962087 3.828314 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149663 0.000000 10 N 15.666264 14.235554 13.682910 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917567 12.381819 14 C 4.478372 2.869664 2.437476 3.778643 11.382378 15 C 4.911102 3.727101 3.281301 3.577977 10.926704 16 C 5.526898 4.202079 4.193244 3.978346 11.036399 17 C 6.101093 5.144522 5.121501 4.764432 11.226651 18 C 6.363289 5.813722 5.491119 5.028820 11.068732 19 C 5.631730 5.336355 4.736905 4.990742 11.295115 20 C 4.746031 4.253406 3.528997 4.469234 11.370875 21 C 5.770482 4.327657 3.756836 2.409101 9.955488 22 C 7.078304 5.392306 5.045521 1.301668 8.877459 23 C 9.190098 7.256637 7.183281 2.307288 7.767121 24 C 9.293312 7.566140 7.257018 1.377054 6.865378 25 C 10.618518 8.979282 8.586958 2.459695 5.389598 26 C 11.799357 10.040439 9.745712 3.737186 4.831677 27 C 13.031615 11.342211 10.983317 4.876917 3.509229 28 C 13.201685 11.689224 11.194518 5.074807 2.595170 29 C 12.166364 10.800982 10.209810 4.230099 3.509806 30 C 10.840907 9.427548 8.869352 2.846603 4.832451 31 C 14.559070 13.095058 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147056 33 H 2.151098 3.228110 2.128630 7.336010 14.520270 34 H 5.849478 4.196367 4.458591 4.074656 11.136884 35 H 7.392362 6.893788 6.575121 5.478578 10.800552 36 H 6.017954 4.873710 4.030630 2.576240 9.735525 37 H 10.051834 8.035416 8.076337 3.350232 7.729783 38 H 11.846191 9.955986 9.788995 4.091124 5.632956 39 H 13.942879 12.180175 11.882085 5.839031 3.491939 40 H 12.479347 11.273969 10.588519 4.862945 3.493082 41 H 10.062492 8.801853 8.150177 2.480946 5.648341 42 H 3.934206 3.308017 2.069228 4.966887 12.171354 43 H 4.155954 2.792345 2.085203 5.149374 12.511788 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645784 4.114389 2.695700 1.577322 0.000000 16 C 5.022969 5.027873 3.891067 2.589664 1.476503 17 C 5.728847 5.713564 4.984847 3.826590 2.448515 18 C 6.293552 5.847180 5.306366 4.376055 2.812374 19 C 5.792030 4.945245 4.520711 3.905518 2.442020 20 C 4.865555 3.897016 3.187910 2.689655 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887732 2.619482 2.679740 23 C 8.505371 8.404721 6.089229 4.792629 4.887779 24 C 8.791764 8.376042 6.050748 4.834722 4.713089 25 C 10.189207 9.647028 7.336388 6.189852 5.938086 26 C 11.279948 10.865287 8.500153 7.333225 7.179342 27 C 12.569601 12.058051 9.711135 8.584665 8.344895 28 C 12.872854 12.166365 9.906835 8.852485 8.463228 29 C 11.938303 11.099499 8.935603 7.939741 7.447975 30 C 10.575143 9.796219 7.606887 6.570271 6.118864 31 C 14.267925 13.502815 11.268891 10.247562 9.817238 32 H 1.080241 3.137399 4.463142 4.870783 5.412416 33 H 3.151307 1.079551 2.875807 4.062013 4.425214 34 H 5.110780 5.455501 4.160090 2.758290 2.217646 35 H 7.345409 6.894330 6.352765 5.386158 3.812806 36 H 5.942352 4.881279 2.756781 2.175371 2.211876 37 H 9.280262 9.329200 7.031034 5.733476 5.866055 38 H 11.216791 10.978750 8.584373 7.387156 7.378717 39 H 13.423848 12.994150 10.615809 9.476099 9.294752 40 H 12.359434 11.379108 9.330647 8.420099 7.826720 41 H 9.896120 8.990431 6.912960 5.949652 5.389227 42 H 4.146575 2.666700 1.086073 2.177740 2.915539 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658810 2.644539 22 C 3.098164 4.146375 4.664841 4.599385 3.857610 23 C 4.748973 5.607806 6.339712 6.639386 6.124055 24 C 4.809502 5.543576 5.970545 6.148656 5.720024 25 C 6.041077 6.588715 6.823351 7.024953 6.759423 26 C 7.158758 7.707371 8.051294 8.348528 8.088246 27 C 8.344440 8.780559 8.989962 9.289347 9.132100 28 C 8.571626 8.888195 8.870594 9.091403 9.043266 29 C 7.673210 7.947922 7.781540 7.900374 7.884373 30 C 6.366689 6.747201 6.681329 6.777136 6.654805 31 C 9.926537 10.166084 10.062922 10.287607 10.314751 32 H 5.547843 6.175647 6.866467 6.523650 5.705735 33 H 5.512996 6.113596 6.001909 4.919453 3.920820 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715362 2.709102 37 H 5.579823 6.384011 7.202896 7.607925 7.135645 38 H 7.262734 7.902333 8.425718 8.775921 8.434518 39 H 9.230214 9.676646 9.956876 10.306518 10.140678 40 H 8.130322 8.300234 7.946901 7.990553 8.072230 41 H 5.773873 6.113784 5.893033 5.864544 5.763673 42 H 4.309111 5.251085 5.278639 4.281500 2.974917 43 H 4.676287 5.872759 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765426 2.422061 30 C 5.133195 4.137145 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295532 7.319424 9.048563 9.453967 10.879269 33 H 5.003078 6.456266 8.792583 8.603288 9.779573 34 H 2.953566 3.063197 4.299891 4.663564 5.987677 35 H 4.923054 5.324883 6.754085 6.299625 6.963303 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070744 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679157 2.147676 42 H 2.758850 4.154232 6.485964 6.219217 7.372965 43 H 3.082864 4.119965 6.095543 6.159750 7.451667 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598481 12.713159 11.340804 33 H 11.050922 12.175539 12.169829 11.034559 9.786454 34 H 6.960847 8.219539 8.620939 7.867479 6.542272 35 H 8.144894 8.962746 8.750797 7.671055 6.703799 36 H 6.255096 7.325342 7.327824 6.258797 4.971128 37 H 2.922570 4.252546 5.282358 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736010 9.783815 8.717427 7.449339 43 H 8.518317 9.747066 10.032124 9.150799 7.832882 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007361 5.504142 6.080844 0.000000 35 H 9.852691 7.880572 6.996256 4.191200 0.000000 36 H 8.645957 6.865242 4.864260 3.963095 5.178133 37 H 6.621980 9.745318 9.770928 5.004973 7.557731 38 H 4.582941 11.781757 11.257392 6.905427 8.589120 39 H 2.675683 14.045638 13.147814 9.024890 9.916986 40 H 2.676306 13.175009 11.220785 8.448604 7.758222 41 H 4.595894 10.705875 8.914676 6.105217 5.945776 42 H 11.092669 5.195692 2.573310 4.785258 6.272272 43 H 11.397087 4.810911 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279732 0.000000 39 H 8.314087 4.705928 2.453800 0.000000 40 H 6.590626 6.321166 4.956566 4.303187 0.000000 41 H 4.194721 4.776287 4.296264 4.955353 2.475341 42 H 2.491784 7.491347 8.824384 10.690125 8.997664 43 H 3.227622 6.971423 8.518986 10.597352 9.609523 41 42 43 41 H 0.000000 42 H 6.657668 0.000000 43 H 7.235411 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8717404896 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 = 2863.8375925309 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000015 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 3.22D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2251 2160. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001340 -0.000000181 -0.000000111 2 9 -0.000000289 -0.000001665 0.000000048 3 9 -0.000001169 0.000001186 0.000000094 4 8 0.000000993 0.000000665 -0.000000038 5 1 0.000001210 0.000000678 -0.000000251 6 7 0.000000038 0.000001874 0.000000041 7 7 0.000000881 0.000001537 -0.000000112 8 7 0.000000297 0.000001802 0.000000100 9 7 0.000000056 -0.000000174 -0.000000042 10 7 -0.000000948 -0.000002029 0.000000040 11 6 0.000000644 0.000001641 -0.000000243 12 6 -0.000000264 0.000002124 0.000000078 13 6 0.000000262 0.000001633 0.000000008 14 6 0.000000561 0.000001080 -0.000000048 15 6 -0.000000462 0.000000101 0.000000146 16 6 0.000000096 -0.000000562 -0.000000006 17 6 -0.000000434 -0.000000884 -0.000000001 18 6 -0.000001340 -0.000000907 0.000000120 19 6 -0.000001509 -0.000000194 0.000000184 20 6 -0.000000961 0.000000521 -0.000000019 21 6 -0.000000050 0.000000555 0.000000031 22 6 0.000000460 0.000000089 -0.000000065 23 6 0.000001150 -0.000000714 -0.000000045 24 6 0.000000491 -0.000000604 -0.000000059 25 6 0.000000207 -0.000000928 0.000000008 26 6 0.000000629 -0.000001199 -0.000000022 27 6 0.000000390 -0.000001562 -0.000000137 28 6 -0.000000415 -0.000001425 0.000000090 29 6 -0.000000888 -0.000001139 0.000000072 30 6 -0.000000584 -0.000000766 0.000000054 31 6 -0.000000816 -0.000001583 0.000000158 32 1 0.000001033 0.000001441 -0.000000138 33 1 -0.000000716 0.000002393 0.000000024 34 1 0.000000584 -0.000000621 -0.000000040 35 1 -0.000001623 -0.000001326 0.000000166 36 1 -0.000000390 0.000000952 0.000000014 37 1 0.000001644 -0.000001076 -0.000000131 38 1 0.000001210 -0.000001295 -0.000000126 39 1 0.000000666 -0.000001792 -0.000000041 40 1 -0.000001456 -0.000001006 0.000000157 41 1 -0.000000914 -0.000000533 0.000000093 42 1 -0.000000301 0.000001881 0.000000010 43 1 0.000000691 0.000002013 -0.000000062 ------------------------------------------------------------------- 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 0.000000152 RMS 0.000000041 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= -2.73D-11 DEPred=-1.03D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.20616834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 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A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 0.00000 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D78 -1.87356 -0.00000 0.00000 -0.00002 -0.00002 -1.87358 D79 -2.66942 -0.00000 0.00000 -0.00002 -0.00002 -2.66944 D80 0.45532 -0.00000 0.00000 -0.00002 -0.00002 0.45530 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95248 -0.00000 0.00000 -0.00004 -0.00004 -2.95252 D86 0.18972 -0.00000 0.00000 -0.00004 -0.00004 0.18968 D87 0.19967 -0.00000 0.00000 -0.00004 -0.00004 0.19963 D88 -2.94132 -0.00000 0.00000 -0.00004 -0.00004 -2.94136 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.242573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726898 5.241243 7.313446 2 9 0 -1.081507 8.017134 3.886842 3 9 0 3.942202 9.708338 4.065597 4 8 0 3.113885 5.632788 4.849606 5 1 0 3.282244 5.418405 3.910346 6 7 0 5.206616 7.486695 0.927459 7 7 0 4.349718 6.049030 2.434271 8 7 0 4.957420 7.084191 3.062067 9 7 0 2.067087 7.504725 8.473855 10 7 0 -0.540216 9.410971 15.374010 11 6 0 4.523264 6.339409 1.157395 12 6 0 5.457260 7.928558 2.149217 13 6 0 4.960818 7.154181 4.513317 14 6 0 3.562566 6.916595 5.053945 15 6 0 2.450187 8.030537 4.955510 16 6 0 1.092324 7.559607 4.617141 17 6 0 0.152954 8.435546 4.211256 18 6 0 0.395483 9.854139 4.353747 19 6 0 1.685182 10.264583 4.333201 20 6 0 2.693336 9.394637 4.472582 21 6 0 3.119353 7.537996 6.306969 22 6 0 2.338074 6.871803 7.369177 23 6 0 1.066671 5.465543 8.879419 24 6 0 1.345875 6.720260 9.346062 25 6 0 0.942436 7.281844 10.649994 26 6 0 0.409230 6.470517 11.659527 27 6 0 0.024163 7.012955 12.874873 28 6 0 0.174699 8.386432 13.099341 29 6 0 0.712920 9.206859 12.101896 30 6 0 1.092378 8.653133 10.889269 31 6 0 -0.220588 8.953019 14.357343 32 1 0 4.143942 5.700316 0.373434 33 1 0 5.982946 8.833427 2.414351 34 1 0 0.856075 6.508034 4.713129 35 1 0 -0.443318 10.491813 4.628039 36 1 0 3.765191 8.310288 6.711896 37 1 0 0.508559 4.673571 9.356809 38 1 0 0.300984 5.402533 11.506842 39 1 0 -0.386385 6.377544 13.651138 40 1 0 0.830164 10.270070 12.277941 41 1 0 1.509551 9.282287 10.112294 42 1 0 5.360575 8.120280 4.807258 43 1 0 5.603784 6.364164 4.909186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228224 0.000000 3 F 5.950718 5.303752 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745875 5.079003 4.343176 0.978015 0.000000 6 N 7.611264 6.969922 4.047511 4.816610 4.108364 7 N 5.598041 5.956643 4.027136 2.744883 1.927690 8 N 5.648624 6.165978 2.987288 2.949658 2.510107 9 N 2.566248 5.587209 5.273017 4.211308 5.162843 10 N 9.354097 11.584076 12.168020 11.763937 12.726641 11 C 6.850007 6.455858 4.488313 4.014733 3.157074 12 C 6.914226 6.766288 3.022504 4.249007 3.759406 13 C 4.685968 6.135703 2.785992 2.416379 2.488796 14 C 3.358844 4.913322 2.985764 1.375219 1.905511 15 C 3.723328 3.689863 2.415176 2.490163 2.933926 16 C 3.612140 2.338420 3.611517 2.802388 3.143256 17 C 4.722759 1.343208 3.999952 4.126749 4.357309 18 C 5.640150 2.402933 3.561391 5.045333 5.310907 19 C 5.841023 3.592329 2.339906 4.874565 5.120045 20 C 5.123983 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871736 3.226641 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004258 7.031563 4.523102 5.440834 24 C 2.542478 6.113685 6.599458 4.952431 5.915349 25 C 3.988983 7.097691 7.631563 6.409296 7.373599 26 C 4.704868 8.064054 8.979597 7.375092 8.331324 27 C 6.080111 9.111289 10.010968 8.709544 9.670596 28 C 6.765952 9.305083 9.876743 9.180386 10.144143 29 C 6.299485 8.492499 8.675359 8.434117 9.383779 30 C 4.982983 7.359637 7.469770 7.048865 7.997771 31 C 8.196735 10.547439 11.127416 10.608474 11.571650 32 H 7.363193 6.709470 5.453165 4.593658 3.651266 33 H 7.417470 7.262304 2.767077 4.940249 4.603712 34 H 3.020719 2.591208 4.492819 2.425363 2.778138 35 H 6.284086 2.660958 4.490318 6.026019 6.335169 36 H 3.733034 5.617593 2.998130 3.325858 4.055233 37 H 2.445799 6.605169 8.070671 5.293648 6.157278 38 H 4.432134 8.173850 9.336518 7.230783 8.160571 39 H 6.776687 9.925368 11.032382 9.501238 10.452838 40 H 7.123162 8.896109 8.800166 9.049858 9.978377 41 H 4.920450 6.860791 6.531605 6.602167 7.519055 42 H 5.270052 6.508320 2.254722 3.352167 3.524776 43 H 4.698049 6.962084 3.828316 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618612 6.149660 0.000000 10 N 15.666262 14.235553 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188459 14.596658 13 C 3.609621 2.432537 1.452941 4.917562 12.381806 14 C 4.478370 2.869663 2.437475 3.778643 11.382376 15 C 4.911096 3.727095 3.281298 3.577988 10.926722 16 C 5.526886 4.202068 4.193238 3.978369 11.036438 17 C 6.101077 5.144508 5.121493 4.764460 11.226710 18 C 6.363273 5.813709 5.491113 5.028847 11.068791 19 C 5.631717 5.336344 4.736900 4.990760 11.295154 20 C 4.746021 4.253399 3.528993 4.469244 11.370895 21 C 5.770479 4.327656 3.756836 2.409101 9.955487 22 C 7.078302 5.392306 5.045520 1.301667 8.877460 23 C 9.190097 7.256638 7.183282 2.307288 7.767123 24 C 9.293310 7.566140 7.257017 1.377054 6.865379 25 C 10.618516 8.979282 8.586955 2.459694 5.389598 26 C 11.799357 10.040441 9.745714 3.737189 4.831677 27 C 13.031614 11.342212 10.983318 4.876919 3.509229 28 C 13.201683 11.689224 11.194513 5.074806 2.595170 29 C 12.166360 10.800980 10.209800 4.230096 3.509807 30 C 10.840903 9.427545 8.869341 2.846599 4.832451 31 C 14.559068 13.095057 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147061 33 H 2.151098 3.228110 2.128630 7.336006 14.520260 34 H 5.849469 4.196358 4.458586 4.074678 11.136923 35 H 7.392346 6.893775 6.575114 5.478607 10.800625 36 H 6.017950 4.873709 4.030630 2.576235 9.735515 37 H 10.051834 8.035417 8.076338 3.350232 7.729787 38 H 11.846194 9.955991 9.789004 4.091130 5.632956 39 H 13.942880 12.180177 11.882088 5.839034 3.491938 40 H 12.479341 11.273965 10.588503 4.862940 3.493084 41 H 10.062487 8.801849 8.150161 2.480939 5.648341 42 H 3.934206 3.308017 2.069228 4.966881 12.171338 43 H 4.155956 2.792346 2.085203 5.149366 12.511767 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645777 4.114385 2.695701 1.577322 0.000000 16 C 5.022955 5.027866 3.891066 2.589664 1.476503 17 C 5.728828 5.713554 4.984846 3.826590 2.448514 18 C 6.293534 5.847170 5.306366 4.376055 2.812374 19 C 5.792016 4.945237 4.520712 3.905517 2.442020 20 C 4.865544 3.897010 3.187911 2.689654 1.467348 21 C 5.470437 4.785942 2.599133 1.467190 1.586449 22 C 6.606416 6.172036 3.887732 2.619482 2.679742 23 C 8.505371 8.404721 6.089230 4.792630 4.887778 24 C 8.791764 8.376039 6.050745 4.834722 4.713096 25 C 10.189207 9.647024 7.336381 6.189851 5.938097 26 C 11.279949 10.865288 8.500157 7.333228 7.179346 27 C 12.569601 12.058050 9.711134 8.584667 8.344902 28 C 12.872855 12.166359 9.906825 8.852483 8.463243 29 C 11.938304 11.099488 8.935583 7.939736 7.447997 30 C 10.575144 9.796208 7.606868 6.570266 6.118886 31 C 14.267926 13.502808 11.268879 10.247561 9.817254 32 H 1.080241 3.137399 4.463143 4.870781 5.412408 33 H 3.151307 1.079551 2.875808 4.062011 4.425213 34 H 5.110769 5.455495 4.160089 2.758291 2.217646 35 H 7.345391 6.894320 6.352766 5.386157 3.812805 36 H 5.942350 4.881276 2.756784 2.175372 2.211875 37 H 9.280262 9.329199 7.031035 5.733477 5.866053 38 H 11.216793 10.978758 8.584388 7.387163 7.378715 39 H 13.423849 12.994153 10.615814 9.476103 9.294755 40 H 12.359435 11.379092 9.330619 8.420092 7.826748 41 H 9.896121 8.990416 6.912931 5.949644 5.389258 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904365 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098171 4.146384 4.664847 4.599388 3.857611 23 C 4.748977 5.607811 6.339715 6.639385 6.124054 24 C 4.809520 5.543600 5.970566 6.148669 5.720031 25 C 6.041103 6.588752 6.823385 7.024975 6.759435 26 C 7.158766 7.707383 8.051305 8.348535 8.088251 27 C 8.344456 8.780582 8.989983 9.289361 9.132108 28 C 8.571662 8.888247 8.870644 9.091436 9.043283 29 C 7.673262 7.947999 7.781616 7.900424 7.884399 30 C 6.366741 6.747274 6.681401 6.777183 6.654830 31 C 9.926574 10.166140 10.062977 10.287642 10.314770 32 H 5.547827 6.175625 6.866446 6.523633 5.705724 33 H 5.512992 6.113590 6.001903 4.919448 3.920817 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715360 2.709099 37 H 5.579824 6.384013 7.202896 7.607923 7.135643 38 H 7.262725 7.902320 8.425705 8.775913 8.434516 39 H 9.230220 9.676654 9.956883 10.306522 10.140682 40 H 8.130387 8.300331 7.947000 7.990618 8.072263 41 H 5.773943 6.113884 5.893134 5.864612 5.763707 42 H 4.309114 5.251088 5.278643 4.281504 2.974922 43 H 4.676286 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295529 7.319423 9.048563 9.453968 10.879272 33 H 5.003076 6.456264 8.792582 8.603285 9.779568 34 H 2.953570 3.063207 4.299897 4.663583 5.987704 35 H 4.923054 5.324889 6.754087 6.299648 6.963343 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288250 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953929 6.157758 5.889768 4.632821 3.404748 41 H 4.484921 3.744540 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372957 43 H 3.082868 4.119965 6.095545 6.159745 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228061 13.598485 12.713165 11.340809 33 H 11.050924 12.175538 12.169821 11.034543 9.786439 34 H 6.960856 8.219555 8.620974 7.867530 6.542323 35 H 8.144906 8.962771 8.750858 7.671149 6.703887 36 H 6.255100 7.325343 7.327815 6.258777 4.971108 37 H 2.922566 4.252545 5.282361 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736010 9.783802 8.717402 7.449315 43 H 8.518322 9.747065 10.032107 9.150768 7.832851 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458573 4.166973 0.000000 34 H 10.007398 5.504128 6.080841 0.000000 35 H 9.852759 7.880550 6.996250 4.191200 0.000000 36 H 8.645947 6.865239 4.864258 3.963097 5.178133 37 H 6.621984 9.745319 9.770928 5.004976 7.557730 38 H 4.582941 11.781756 11.257402 6.905418 8.589103 39 H 2.675684 14.045637 13.147818 9.024895 9.916994 40 H 2.676306 13.175017 11.220762 8.448666 7.758346 41 H 4.595894 10.705883 8.914654 6.105284 5.945898 42 H 11.092654 5.195692 2.573310 4.785260 6.272277 43 H 11.397068 4.810912 3.530612 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591455 2.279718 0.000000 39 H 8.314094 4.705923 2.453799 0.000000 40 H 6.590598 6.321174 4.956566 4.303187 0.000000 41 H 4.194687 4.776297 4.296265 4.955353 2.475340 42 H 2.491787 7.491347 8.824400 10.690131 8.997629 43 H 3.227629 6.971426 8.519007 10.597360 9.609480 41 42 43 41 H 0.000000 42 H 6.657631 0.000000 43 H 7.235366 1.775806 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): 0.3258594 0.0643687 0.0619615 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 2863.8713226734 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 = 2863.8371747224 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000019 -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 3.33D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2338 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2406 2023. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001316 -0.000000326 -0.000000122 2 9 -0.000000237 -0.000001673 0.000000015 3 9 -0.000001239 0.000001090 0.000000127 4 8 0.000001177 0.000000638 -0.000000161 5 1 0.000001225 0.000000866 0.000000002 6 7 0.000000058 0.000002160 -0.000000065 7 7 0.000000786 0.000001342 -0.000000047 8 7 0.000000232 0.000001757 -0.000000218 9 7 0.000000014 -0.000000092 -0.000000003 10 7 -0.000001042 -0.000001877 0.000000167 11 6 0.000000730 0.000001613 0.000000136 12 6 -0.000000152 0.000002068 -0.000000053 13 6 0.000000180 0.000001747 -0.000000048 14 6 0.000000141 0.000000650 -0.000000069 15 6 -0.000000059 0.000000527 -0.000000095 16 6 -0.000000072 -0.000000432 0.000000021 17 6 -0.000000502 -0.000001067 0.000000106 18 6 -0.000001253 -0.000000833 0.000000131 19 6 -0.000001491 -0.000000109 0.000000096 20 6 -0.000001084 0.000000355 0.000000162 21 6 0.000000184 0.000000496 0.000000031 22 6 0.000000324 0.000000102 -0.000000045 23 6 0.000001225 -0.000000732 -0.000000156 24 6 0.000000508 -0.000000580 -0.000000017 25 6 0.000000163 -0.000000836 -0.000000027 26 6 0.000000644 -0.000001270 -0.000000061 27 6 0.000000300 -0.000001429 0.000000085 28 6 -0.000000439 -0.000001449 0.000000017 29 6 -0.000000900 -0.000001044 0.000000119 30 6 -0.000000587 -0.000000822 0.000000066 31 6 -0.000000648 -0.000001876 -0.000000034 32 1 0.000001043 0.000001461 -0.000000073 33 1 -0.000000705 0.000002357 0.000000063 34 1 0.000000613 -0.000000617 -0.000000065 35 1 -0.000001642 -0.000001349 0.000000160 36 1 -0.000000386 0.000000853 0.000000017 37 1 0.000001645 -0.000001038 -0.000000150 38 1 0.000001279 -0.000001277 -0.000000090 39 1 0.000000737 -0.000001773 -0.000000075 40 1 -0.000001505 -0.000001043 0.000000124 41 1 -0.000000956 -0.000000532 0.000000090 42 1 -0.000000304 0.000001932 0.000000016 43 1 0.000000680 0.000002061 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 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 0.000000140 RMS 0.000000041 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= 5.87D-11 DEPred=-1.24D-11 R=-4.72D+00 Trust test=-4.72D+00 RLast= 1.02D-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 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.38695396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11318 A26 2.02374 -0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16544 A28 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A32 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08430 -0.00000 0.00000 -0.00000 -0.00000 2.08430 A37 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 0.00000 0.00000 0.00000 0.00000 2.16551 A40 2.11629 -0.00000 0.00000 -0.00000 -0.00000 2.11629 A41 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 -0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12874 0.00000 0.00000 -0.00000 -0.00000 2.12873 A47 1.92620 -0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 0.00000 0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 0.00000 0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 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0.00000 0.00000 -2.58363 D41 2.44274 0.00000 0.00000 0.00001 0.00001 2.44275 D42 -0.10820 -0.00000 0.00000 0.00000 0.00000 -0.10820 D43 0.08114 -0.00000 0.00000 -0.00001 -0.00001 0.08113 D44 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67808 D45 -2.39961 -0.00000 0.00000 -0.00001 -0.00001 -2.39961 D46 0.19734 -0.00000 0.00000 -0.00000 -0.00000 0.19734 D47 -2.87530 -0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 -0.00000 0.00000 -0.00000 -0.00000 0.28264 D49 -0.25418 0.00000 0.00000 -0.00000 -0.00000 -0.25418 D50 2.90376 0.00000 0.00000 -0.00000 -0.00000 2.90376 D51 2.30954 0.00000 0.00000 -0.00000 -0.00000 2.30954 D52 -0.81571 0.00000 0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 -0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17527 0.00000 0.00000 0.00000 0.00000 1.17528 D58 -2.06352 -0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 0.00000 0.00000 0.00003 0.00003 -0.05160 D76 3.07311 0.00000 0.00000 0.00003 0.00003 3.07314 D77 1.28486 0.00000 0.00000 0.00003 0.00003 1.28489 D78 -1.87358 0.00000 0.00000 0.00002 0.00002 -1.87356 D79 -2.66944 0.00000 0.00000 0.00003 0.00003 -2.66941 D80 0.45530 0.00000 0.00000 0.00002 0.00002 0.45533 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95252 0.00000 0.00000 0.00004 0.00004 -2.95247 D86 0.18968 0.00000 0.00000 0.00004 0.00004 0.18972 D87 0.19963 0.00000 0.00000 0.00004 0.00004 0.19967 D88 -2.94136 0.00000 0.00000 0.00004 0.00004 -2.94132 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000225 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.460296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726925 5.241228 7.313454 2 9 0 -1.081507 8.017181 3.886896 3 9 0 3.942221 9.708332 4.065598 4 8 0 3.113875 5.632786 4.849595 5 1 0 3.282228 5.418406 3.910333 6 7 0 5.206607 7.486684 0.927445 7 7 0 4.349699 6.049024 2.434258 8 7 0 4.957413 7.084179 3.062054 9 7 0 2.067094 7.504720 8.473852 10 7 0 -0.540265 9.410982 15.373982 11 6 0 4.523245 6.339403 1.157382 12 6 0 5.457258 7.928542 2.149203 13 6 0 4.960818 7.154165 4.513304 14 6 0 3.562568 6.916586 5.053939 15 6 0 2.450200 8.030542 4.955521 16 6 0 1.092328 7.559628 4.617166 17 6 0 0.152962 8.435579 4.211299 18 6 0 0.395508 9.854168 4.353794 19 6 0 1.685210 10.264599 4.333235 20 6 0 2.693357 9.394642 4.472599 21 6 0 3.119373 7.537984 6.306971 22 6 0 2.338090 6.871794 7.369178 23 6 0 1.066692 5.465532 8.879424 24 6 0 1.345885 6.720253 9.346060 25 6 0 0.942434 7.281842 10.649987 26 6 0 0.409277 6.470506 11.659540 27 6 0 0.024197 7.012948 12.874881 28 6 0 0.174673 8.386435 13.099323 29 6 0 0.712847 9.206870 12.101860 30 6 0 1.092318 8.653141 10.889238 31 6 0 -0.220626 8.953025 14.357321 32 1 0 4.143914 5.700315 0.373422 33 1 0 5.982954 8.833406 2.414338 34 1 0 0.856071 6.508057 4.713151 35 1 0 -0.443283 10.491850 4.628100 36 1 0 3.765223 8.310265 6.711899 37 1 0 0.508581 4.673560 9.356815 38 1 0 0.301081 5.402514 11.506874 39 1 0 -0.386312 6.377531 13.651161 40 1 0 0.830045 10.270089 12.277886 41 1 0 1.509455 9.282300 10.112249 42 1 0 5.360583 8.120261 4.807245 43 1 0 5.603782 6.364143 4.909167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228241 0.000000 3 F 5.950724 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745876 5.079012 4.343174 0.978015 0.000000 6 N 7.611266 6.969947 4.047517 4.816609 4.108361 7 N 5.598039 5.956660 4.027138 2.744881 1.927686 8 N 5.648621 6.165989 2.987289 2.949657 2.510103 9 N 2.566249 5.587170 5.273017 4.211309 5.162844 10 N 9.354096 11.583987 12.168017 11.763937 12.726639 11 C 6.850008 6.455884 4.488317 4.014731 3.157071 12 C 6.914226 6.766305 3.022508 4.249006 3.759403 13 C 4.685961 6.135705 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723338 3.689864 2.415175 2.490164 2.933929 16 C 3.612154 2.338420 3.611516 2.802391 3.143263 17 C 4.722775 1.343208 3.999952 4.126751 4.357318 18 C 5.640166 2.402934 3.561391 5.045335 5.310913 19 C 5.841036 3.592329 2.339906 4.874567 5.120048 20 C 5.123992 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871733 3.226646 2.398699 3.203592 22 C 1.742231 5.013167 4.640348 2.912951 3.868765 23 C 1.714200 6.004249 7.031567 4.523102 5.440835 24 C 2.542478 6.113651 6.599459 4.952431 5.915349 25 C 3.988983 7.097638 7.631563 6.409297 7.373599 26 C 4.704868 8.064033 8.979597 7.375091 8.331324 27 C 6.080110 9.111253 10.010968 8.709545 9.670597 28 C 6.765951 9.305006 9.876741 9.180387 10.144142 29 C 6.299484 8.492390 8.675357 8.434119 9.383777 30 C 4.982982 7.359534 7.469768 7.048867 7.997770 31 C 8.196734 10.547355 11.127414 10.608474 11.571649 32 H 7.363195 6.709501 5.453169 4.593655 3.651263 33 H 7.417470 7.262318 2.767082 4.940249 4.603709 34 H 3.020732 2.591208 4.492818 2.425365 2.778146 35 H 6.284104 2.660958 4.490318 6.026022 6.335176 36 H 3.733030 5.617591 2.998138 3.325857 4.055231 37 H 2.445800 6.605164 8.070675 5.293648 6.157279 38 H 4.432134 8.173866 9.336517 7.230781 8.160571 39 H 6.776687 9.925352 11.032382 9.501238 10.452839 40 H 7.123161 8.895973 8.800164 9.049860 9.978375 41 H 4.920448 6.860658 6.531603 6.602170 7.519053 42 H 5.270046 6.508317 2.254719 3.352167 3.524774 43 H 4.698037 6.962087 3.828314 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149663 0.000000 10 N 15.666266 14.235553 13.682911 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596667 13 C 3.609621 2.432537 1.452941 4.917568 12.381820 14 C 4.478373 2.869664 2.437476 3.778643 11.382378 15 C 4.911105 3.727101 3.281302 3.577976 10.926702 16 C 5.526902 4.202080 4.193245 3.978343 11.036392 17 C 6.101100 5.144523 5.121503 4.764427 11.226641 18 C 6.363295 5.813723 5.491121 5.028816 11.068723 19 C 5.631735 5.336355 4.736906 4.990740 11.295110 20 C 4.746034 4.253406 3.528998 4.469233 11.370872 21 C 5.770483 4.327657 3.756836 2.409101 9.955489 22 C 7.078305 5.392306 5.045521 1.301668 8.877459 23 C 9.190099 7.256636 7.183281 2.307289 7.767121 24 C 9.293313 7.566139 7.257018 1.377054 6.865378 25 C 10.618519 8.979282 8.586959 2.459695 5.389598 26 C 11.799358 10.040439 9.745712 3.737186 4.831677 27 C 13.031616 11.342210 10.983318 4.876917 3.509229 28 C 13.201686 11.689224 11.194519 5.074807 2.595170 29 C 12.166366 10.800982 10.209811 4.230099 3.509806 30 C 10.840909 9.427547 8.869353 2.846603 4.832451 31 C 14.559071 13.095057 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147055 33 H 2.151098 3.228110 2.128630 7.336012 14.520274 34 H 5.849482 4.196368 4.458593 4.074652 11.136878 35 H 7.392369 6.893789 6.575123 5.478572 10.800540 36 H 6.017955 4.873709 4.030630 2.576242 9.735527 37 H 10.051835 8.035415 8.076337 3.350232 7.729782 38 H 11.846192 9.955986 9.788994 4.091124 5.632957 39 H 13.942880 12.180174 11.882085 5.839031 3.491939 40 H 12.479349 11.273969 10.588520 4.862945 3.493082 41 H 10.062494 8.801852 8.150178 2.480947 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171356 43 H 4.155954 2.792346 2.085203 5.149374 12.511790 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645786 4.114392 2.695700 1.577322 0.000000 16 C 5.022972 5.027877 3.891067 2.589664 1.476503 17 C 5.728851 5.713570 4.984848 3.826590 2.448515 18 C 6.293555 5.847185 5.306366 4.376055 2.812374 19 C 5.792032 4.945250 4.520711 3.905518 2.442020 20 C 4.865556 3.897020 3.187910 2.689655 1.467348 21 C 5.470440 4.785946 2.599131 1.467190 1.586450 22 C 6.606418 6.172039 3.887732 2.619482 2.679740 23 C 8.505371 8.404722 6.089229 4.792628 4.887779 24 C 8.791764 8.376043 6.050749 4.834722 4.713088 25 C 10.189207 9.647030 7.336388 6.189852 5.938085 26 C 11.279948 10.865288 8.500153 7.333225 7.179341 27 C 12.569601 12.058052 9.711135 8.584666 8.344893 28 C 12.872854 12.166367 9.906836 8.852485 8.463226 29 C 11.938303 11.099501 8.935605 7.939741 7.447973 30 C 10.575143 9.796221 7.606889 6.570272 6.118861 31 C 14.267926 13.502817 11.268892 10.247563 9.817236 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110783 5.455505 4.160090 2.758289 2.217646 35 H 7.345413 6.894335 6.352765 5.386157 3.812806 36 H 5.942352 4.881280 2.756780 2.175371 2.211876 37 H 9.280262 9.329201 7.031033 5.733476 5.866055 38 H 11.216791 10.978751 8.584373 7.387156 7.378717 39 H 13.423849 12.994152 10.615809 9.476099 9.294751 40 H 12.359435 11.379111 9.330649 8.420099 7.826717 41 H 9.896120 8.990434 6.912962 5.949653 5.389224 42 H 4.146575 2.666700 1.086073 2.177740 2.915539 43 H 3.904364 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644540 22 C 3.098162 4.146373 4.664839 4.599384 3.857610 23 C 4.748972 5.607805 6.339712 6.639386 6.124055 24 C 4.809499 5.543571 5.970541 6.148654 5.720023 25 C 6.041073 6.588709 6.823345 7.024950 6.759422 26 C 7.158755 7.707367 8.051290 8.348526 8.088245 27 C 8.344436 8.780553 8.989957 9.289344 9.132099 28 C 8.571621 8.888187 8.870585 9.091399 9.043264 29 C 7.673203 7.947913 7.781531 7.900368 7.884371 30 C 6.366683 6.747192 6.681320 6.777130 6.654803 31 C 9.926531 10.166075 10.062913 10.287601 10.314749 32 H 5.547846 6.175651 6.866470 6.523652 5.705736 33 H 5.513001 6.113603 6.001916 4.919459 3.920825 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715362 2.709103 37 H 5.579823 6.384010 7.202896 7.607926 7.135645 38 H 7.262732 7.902331 8.425716 8.775920 8.434518 39 H 9.230211 9.676641 9.956871 10.306515 10.140677 40 H 8.130315 8.300223 7.946889 7.990546 8.072227 41 H 5.773866 6.113773 5.893022 5.864538 5.763670 42 H 4.309111 5.251085 5.278638 4.281499 2.974916 43 H 4.676287 5.872759 6.294031 5.558818 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521980 4.950445 3.765426 2.422061 30 C 5.133195 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229643 32 H 6.295532 7.319425 9.048563 9.453967 10.879269 33 H 5.003080 6.456268 8.792584 8.603290 9.779576 34 H 2.953566 3.063196 4.299890 4.663560 5.987673 35 H 4.923053 5.324881 6.754084 6.299620 6.963296 36 H 1.085130 2.130240 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737449 2.738095 2.162744 39 H 8.220317 6.865127 5.070744 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219218 7.372966 43 H 3.082863 4.119965 6.095542 6.159750 7.451668 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598481 12.713159 11.340803 33 H 11.050924 12.175541 12.169832 11.034563 9.786457 34 H 6.960844 8.219535 8.620933 7.867472 6.542266 35 H 8.144888 8.962739 8.750786 7.671043 6.703787 36 H 6.255096 7.325343 7.327826 6.258799 4.971131 37 H 2.922570 4.252546 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736011 9.783817 8.717429 7.449341 43 H 8.518318 9.747067 10.032126 9.150802 7.832884 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007355 5.504145 6.080849 0.000000 35 H 9.852680 7.880576 6.996263 4.191200 0.000000 36 H 8.645958 6.865242 4.864262 3.963094 5.178132 37 H 6.621979 9.745319 9.770930 5.004972 7.557730 38 H 4.582941 11.781757 11.257393 6.905426 8.589118 39 H 2.675683 14.045638 13.147816 9.024886 9.916980 40 H 2.676306 13.175008 11.220789 8.448596 7.758207 41 H 4.595894 10.705874 8.914680 6.105210 5.945762 42 H 11.092670 5.195692 2.573310 4.785257 6.272271 43 H 11.397089 4.810911 3.530609 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591439 2.279733 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590629 6.321165 4.956566 4.303187 0.000000 41 H 4.194725 4.776287 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824383 10.690125 8.997667 43 H 3.227621 6.971422 8.518985 10.597352 9.609527 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235414 1.775805 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): 0.3258601 0.0643689 0.0619615 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 2863.8717699504 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 = 2863.8376219926 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000018 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 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2924 1787. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001335 -0.000000181 -0.000000111 2 9 -0.000000287 -0.000001662 0.000000051 3 9 -0.000001158 0.000001194 0.000000086 4 8 0.000000975 0.000000664 -0.000000031 5 1 0.000001205 0.000000662 -0.000000270 6 7 0.000000024 0.000001849 0.000000031 7 7 0.000000911 0.000001568 -0.000000118 8 7 0.000000292 0.000001794 0.000000148 9 7 0.000000074 -0.000000186 -0.000000034 10 7 -0.000000938 -0.000002042 0.000000028 11 6 0.000000627 0.000001638 -0.000000287 12 6 -0.000000264 0.000002123 0.000000103 13 6 0.000000280 0.000001626 0.000000003 14 6 0.000000607 0.000001129 -0.000000046 15 6 -0.000000492 0.000000036 0.000000162 16 6 0.000000110 -0.000000568 -0.000000008 17 6 -0.000000432 -0.000000861 -0.000000014 18 6 -0.000001332 -0.000000916 0.000000120 19 6 -0.000001531 -0.000000191 0.000000192 20 6 -0.000000948 0.000000531 -0.000000020 21 6 -0.000000089 0.000000577 0.000000017 22 6 0.000000469 0.000000084 -0.000000051 23 6 0.000001154 -0.000000710 -0.000000039 24 6 0.000000483 -0.000000596 -0.000000073 25 6 0.000000209 -0.000000936 0.000000009 26 6 0.000000630 -0.000001188 -0.000000026 27 6 0.000000395 -0.000001581 -0.000000157 28 6 -0.000000412 -0.000001416 0.000000093 29 6 -0.000000884 -0.000001143 0.000000068 30 6 -0.000000580 -0.000000767 0.000000056 31 6 -0.000000832 -0.000001559 0.000000180 32 1 0.000001034 0.000001439 -0.000000143 33 1 -0.000000722 0.000002401 0.000000023 34 1 0.000000582 -0.000000621 -0.000000037 35 1 -0.000001622 -0.000001329 0.000000164 36 1 -0.000000396 0.000000962 0.000000022 37 1 0.000001643 -0.000001080 -0.000000133 38 1 0.000001202 -0.000001295 -0.000000128 39 1 0.000000661 -0.000001792 -0.000000035 40 1 -0.000001455 -0.000001004 0.000000161 41 1 -0.000000913 -0.000000532 0.000000092 42 1 -0.000000303 0.000001873 0.000000011 43 1 0.000000688 0.000002007 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 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 0.000000173 RMS 0.000000048 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= -1.14D-11 DEPred=-1.46D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.10409118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16544 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12873 -0.00000 0.00000 0.00000 0.00000 2.12874 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 -0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 -0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 0.00000 0.00000 3.12303 D5 -0.84908 -0.00000 0.00000 -0.00000 -0.00000 -0.84908 D6 1.67929 0.00000 0.00000 -0.00000 -0.00000 1.67928 D7 2.90133 -0.00000 0.00000 -0.00001 -0.00001 2.90132 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 -0.00000 0.00000 -0.00000 -0.00000 3.11780 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11955 D19 0.02016 -0.00000 0.00000 0.00000 0.00000 0.02016 D20 -0.84153 -0.00000 0.00000 -0.00000 -0.00000 -0.84153 D21 -2.99561 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D22 1.21467 0.00000 0.00000 -0.00000 -0.00000 1.21467 D23 2.27153 -0.00000 0.00000 -0.00001 -0.00001 2.27153 D24 0.11745 -0.00000 0.00000 -0.00001 -0.00001 0.11744 D25 -1.95545 -0.00000 0.00000 -0.00001 -0.00001 -1.95546 D26 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D27 -3.13015 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17761 0.00000 0.00000 0.00001 0.00001 1.17762 D31 -1.30775 0.00000 0.00000 0.00001 0.00001 -1.30774 D32 -2.61352 0.00000 0.00000 0.00001 0.00001 -2.61352 D33 -2.99423 -0.00000 0.00000 0.00001 0.00001 -2.99422 D34 0.80360 0.00000 0.00000 0.00001 0.00001 0.80361 D35 -0.50218 -0.00000 0.00000 0.00001 0.00001 -0.50217 D36 -0.89704 -0.00000 0.00000 0.00001 0.00001 -0.89704 D37 2.90078 0.00000 0.00000 0.00001 0.00001 2.90079 D38 1.59500 -0.00000 0.00000 0.00001 0.00001 1.59501 D39 -0.03268 0.00000 0.00000 -0.00001 -0.00001 -0.03269 D40 -2.58363 0.00000 0.00000 -0.00000 -0.00000 -2.58363 D41 2.44275 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1.28486 D78 -1.87356 -0.00000 0.00000 -0.00003 -0.00003 -1.87358 D79 -2.66941 -0.00000 0.00000 -0.00003 -0.00003 -2.66944 D80 0.45533 -0.00000 0.00000 -0.00002 -0.00002 0.45530 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95247 -0.00000 0.00000 -0.00005 -0.00005 -2.95252 D86 0.18972 -0.00000 0.00000 -0.00005 -0.00005 0.18968 D87 0.19967 -0.00000 0.00000 -0.00005 -0.00005 0.19962 D88 -2.94132 -0.00000 0.00000 -0.00005 -0.00005 -2.94137 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000250 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.787350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726896 5.241244 7.313446 2 9 0 -1.081508 8.017129 3.886839 3 9 0 3.942199 9.708339 4.065595 4 8 0 3.113887 5.632789 4.849607 5 1 0 3.282246 5.418404 3.910347 6 7 0 5.206618 7.486696 0.927460 7 7 0 4.349719 6.049031 2.434272 8 7 0 4.957421 7.084192 3.062068 9 7 0 2.067087 7.504725 8.473855 10 7 0 -0.540213 9.410971 15.374012 11 6 0 4.523267 6.339409 1.157396 12 6 0 5.457260 7.928559 2.149218 13 6 0 4.960818 7.154183 4.513318 14 6 0 3.562566 6.916596 5.053945 15 6 0 2.450185 8.030536 4.955509 16 6 0 1.092323 7.559605 4.617139 17 6 0 0.152953 8.435543 4.211254 18 6 0 0.395480 9.854136 4.353744 19 6 0 1.685178 10.264581 4.333199 20 6 0 2.693333 9.394637 4.472580 21 6 0 3.119352 7.537997 6.306968 22 6 0 2.338073 6.871804 7.369176 23 6 0 1.066670 5.465543 8.879419 24 6 0 1.345875 6.720260 9.346062 25 6 0 0.942436 7.281844 10.649994 26 6 0 0.409224 6.470518 11.659525 27 6 0 0.024158 7.012956 12.874872 28 6 0 0.174701 8.386432 13.099342 29 6 0 0.712928 9.206858 12.101900 30 6 0 1.092385 8.653132 10.889272 31 6 0 -0.220585 8.953019 14.357345 32 1 0 4.143945 5.700315 0.373435 33 1 0 5.982946 8.833429 2.414352 34 1 0 0.856076 6.508032 4.713128 35 1 0 -0.443322 10.491809 4.628036 36 1 0 3.765188 8.310290 6.711896 37 1 0 0.508558 4.673571 9.356809 38 1 0 0.300973 5.402535 11.506838 39 1 0 -0.386394 6.377546 13.651135 40 1 0 0.830177 10.270068 12.277947 41 1 0 1.509563 9.282285 10.112299 42 1 0 5.360574 8.120282 4.807259 43 1 0 5.603784 6.364166 4.909187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228222 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745875 5.079003 4.343176 0.978015 0.000000 6 N 7.611264 6.969922 4.047511 4.816610 4.108364 7 N 5.598041 5.956643 4.027136 2.744883 1.927690 8 N 5.648625 6.165978 2.987288 2.949658 2.510107 9 N 2.566248 5.587211 5.273018 4.211308 5.162844 10 N 9.354097 11.584081 12.168021 11.763937 12.726641 11 C 6.850008 6.455858 4.488313 4.014733 3.157075 12 C 6.914226 6.766288 3.022504 4.249007 3.759407 13 C 4.685968 6.135703 2.785992 2.416379 2.488796 14 C 3.358844 4.913322 2.985764 1.375219 1.905511 15 C 3.723327 3.689863 2.415176 2.490162 2.933926 16 C 3.612139 2.338420 3.611517 2.802388 3.143255 17 C 4.722758 1.343208 3.999952 4.126749 4.357309 18 C 5.640149 2.402933 3.561391 5.045333 5.310907 19 C 5.841021 3.592329 2.339906 4.874565 5.120044 20 C 5.123982 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004258 7.031563 4.523102 5.440834 24 C 2.542478 6.113687 6.599458 4.952431 5.915349 25 C 3.988983 7.097694 7.631564 6.409296 7.373599 26 C 4.704868 8.064053 8.979598 7.375092 8.331324 27 C 6.080111 9.111290 10.010969 8.709545 9.670597 28 C 6.765952 9.305088 9.876743 9.180386 10.144144 29 C 6.299485 8.492507 8.675360 8.434117 9.383779 30 C 4.982983 7.359645 7.469770 7.048865 7.997771 31 C 8.196735 10.547444 11.127416 10.608474 11.571650 32 H 7.363194 6.709470 5.453164 4.593658 3.651266 33 H 7.417471 7.262304 2.767077 4.940249 4.603713 34 H 3.020718 2.591208 4.492819 2.425363 2.778137 35 H 6.284084 2.660958 4.490318 6.026019 6.335169 36 H 3.733034 5.617593 2.998129 3.325858 4.055233 37 H 2.445799 6.605169 8.070671 5.293648 6.157278 38 H 4.432134 8.173845 9.336518 7.230783 8.160571 39 H 6.776687 9.925366 11.032383 9.501238 10.452838 40 H 7.123163 8.896121 8.800167 9.049857 9.978377 41 H 4.920450 6.860803 6.531606 6.602167 7.519055 42 H 5.270052 6.508320 2.254723 3.352167 3.524776 43 H 4.698050 6.962084 3.828316 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618612 6.149660 0.000000 10 N 15.666262 14.235552 13.682903 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188459 14.596657 13 C 3.609621 2.432537 1.452941 4.917562 12.381805 14 C 4.478370 2.869663 2.437475 3.778643 11.382376 15 C 4.911096 3.727094 3.281298 3.577988 10.926723 16 C 5.526886 4.202068 4.193238 3.978371 11.036441 17 C 6.101078 5.144507 5.121493 4.764462 11.226714 18 C 6.363273 5.813709 5.491113 5.028848 11.068795 19 C 5.631718 5.336344 4.736900 4.990760 11.295157 20 C 4.746021 4.253398 3.528993 4.469245 11.370897 21 C 5.770479 4.327656 3.756836 2.409101 9.955487 22 C 7.078302 5.392306 5.045520 1.301667 8.877460 23 C 9.190097 7.256638 7.183282 2.307288 7.767123 24 C 9.293311 7.566140 7.257017 1.377054 6.865379 25 C 10.618516 8.979282 8.586955 2.459694 5.389598 26 C 11.799357 10.040441 9.745715 3.737190 4.831677 27 C 13.031614 11.342212 10.983318 4.876920 3.509229 28 C 13.201683 11.689223 11.194512 5.074806 2.595170 29 C 12.166360 10.800979 10.209798 4.230095 3.509807 30 C 10.840903 9.427545 8.869340 2.846598 4.832451 31 C 14.559068 13.095057 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147062 33 H 2.151098 3.228110 2.128630 7.336005 14.520259 34 H 5.849469 4.196357 4.458586 4.074680 11.136926 35 H 7.392347 6.893774 6.575115 5.478608 10.800629 36 H 6.017950 4.873709 4.030630 2.576234 9.735514 37 H 10.051834 8.035417 8.076338 3.350232 7.729787 38 H 11.846195 9.955992 9.789005 4.091131 5.632956 39 H 13.942880 12.180177 11.882089 5.839035 3.491938 40 H 12.479341 11.273964 10.588501 4.862939 3.493084 41 H 10.062486 8.801848 8.150159 2.480937 5.648341 42 H 3.934206 3.308017 2.069228 4.966880 12.171336 43 H 4.155956 2.792346 2.085203 5.149365 12.511765 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645777 4.114385 2.695701 1.577322 0.000000 16 C 5.022955 5.027866 3.891066 2.589664 1.476503 17 C 5.728828 5.713554 4.984846 3.826590 2.448514 18 C 6.293534 5.847170 5.306366 4.376055 2.812374 19 C 5.792015 4.945237 4.520712 3.905517 2.442020 20 C 4.865544 3.897010 3.187912 2.689654 1.467348 21 C 5.470437 4.785942 2.599133 1.467190 1.586449 22 C 6.606416 6.172036 3.887731 2.619482 2.679743 23 C 8.505371 8.404721 6.089230 4.792630 4.887778 24 C 8.791764 8.376039 6.050745 4.834722 4.713097 25 C 10.189208 9.647024 7.336381 6.189851 5.938098 26 C 11.279949 10.865288 8.500157 7.333228 7.179346 27 C 12.569602 12.058050 9.711135 8.584667 8.344902 28 C 12.872855 12.166359 9.906824 8.852483 8.463244 29 C 11.938304 11.099487 8.935581 7.939736 7.447999 30 C 10.575144 9.796207 7.606866 6.570266 6.118888 31 C 14.267927 13.502807 11.268878 10.247561 9.817256 32 H 1.080241 3.137399 4.463143 4.870781 5.412407 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110768 5.455495 4.160089 2.758291 2.217646 35 H 7.345391 6.894321 6.352766 5.386157 3.812805 36 H 5.942350 4.881276 2.756784 2.175372 2.211875 37 H 9.280263 9.329200 7.031035 5.733477 5.866053 38 H 11.216793 10.978759 8.584390 7.387164 7.378714 39 H 13.423849 12.994153 10.615815 9.476103 9.294755 40 H 12.359435 11.379091 9.330616 8.420091 7.826750 41 H 9.896121 8.990414 6.912928 5.949643 5.389261 42 H 4.146576 2.666699 1.086073 2.177740 2.915544 43 H 3.904365 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644538 22 C 3.098172 4.146384 4.664847 4.599388 3.857611 23 C 4.748977 5.607811 6.339714 6.639385 6.124054 24 C 4.809521 5.543601 5.970566 6.148669 5.720031 25 C 6.041105 6.588754 6.823387 7.024976 6.759436 26 C 7.158766 7.707383 8.051304 8.348535 8.088251 27 C 8.344456 8.780582 8.989983 9.289361 9.132108 28 C 8.571665 8.888250 8.870647 9.091438 9.043285 29 C 7.673267 7.948005 7.781623 7.900428 7.884401 30 C 6.366746 6.747281 6.681408 6.777187 6.654832 31 C 9.926577 10.166144 10.062980 10.287645 10.314772 32 H 5.547826 6.175625 6.866446 6.523633 5.705723 33 H 5.512992 6.113590 6.001904 4.919448 3.920817 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715359 2.709098 37 H 5.579824 6.384013 7.202895 7.607922 7.135642 38 H 7.262722 7.902316 8.425701 8.775911 8.434515 39 H 9.230219 9.676652 9.956881 10.306521 10.140681 40 H 8.130394 8.300340 7.947009 7.990624 8.072266 41 H 5.773950 6.113894 5.893144 5.864618 5.763711 42 H 4.309115 5.251088 5.278644 4.281505 2.974922 43 H 4.676285 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492857 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295529 7.319423 9.048564 9.453968 10.879272 33 H 5.003076 6.456265 8.792582 8.603285 9.779568 34 H 2.953570 3.063207 4.299897 4.663585 5.987706 35 H 4.923054 5.324889 6.754086 6.299649 6.963345 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840328 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953928 6.157757 5.889768 4.632821 3.404748 41 H 4.484919 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372956 43 H 3.082868 4.119965 6.095545 6.159745 7.451655 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228061 13.598486 12.713166 11.340810 33 H 11.050925 12.175539 12.169820 11.034541 9.786437 34 H 6.960857 8.219556 8.620977 7.867535 6.542328 35 H 8.144904 8.962770 8.750862 7.671157 6.703894 36 H 6.255101 7.325343 7.327814 6.258775 4.971105 37 H 2.922565 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736010 9.783801 8.717399 7.449312 43 H 8.518323 9.747066 10.032105 9.150764 7.832848 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007401 5.504128 6.080841 0.000000 35 H 9.852763 7.880550 6.996251 4.191200 0.000000 36 H 8.645946 6.865239 4.864258 3.963098 5.178132 37 H 6.621985 9.745319 9.770928 5.004977 7.557729 38 H 4.582941 11.781756 11.257404 6.905416 8.589098 39 H 2.675684 14.045637 13.147818 9.024895 9.916991 40 H 2.676306 13.175018 11.220760 8.448673 7.758357 41 H 4.595894 10.705884 8.914652 6.105291 5.945910 42 H 11.092652 5.195692 2.573310 4.785260 6.272277 43 H 11.397066 4.810912 3.530612 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591457 2.279716 0.000000 39 H 8.314095 4.705922 2.453799 0.000000 40 H 6.590595 6.321175 4.956566 4.303187 0.000000 41 H 4.194683 4.776298 4.296265 4.955353 2.475340 42 H 2.491787 7.491347 8.824402 10.690132 8.997625 43 H 3.227629 6.971426 8.519010 10.597361 9.609475 41 42 43 41 H 0.000000 42 H 6.657627 0.000000 43 H 7.235360 1.775806 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): 0.3258593 0.0643687 0.0619615 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 2863.8712750164 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 = 2863.8371270670 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000021 -0.000022 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 4.00D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3261 344. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001310 -0.000000346 -0.000000127 2 9 -0.000000223 -0.000001671 0.000000012 3 9 -0.000001249 0.000001081 0.000000130 4 8 0.000001205 0.000000629 -0.000000179 5 1 0.000001224 0.000000896 0.000000038 6 7 0.000000062 0.000002199 -0.000000068 7 7 0.000000775 0.000001320 -0.000000040 8 7 0.000000224 0.000001747 -0.000000266 9 7 0.000000005 -0.000000078 0.000000002 10 7 -0.000001054 -0.000001858 0.000000185 11 6 0.000000738 0.000001606 0.000000183 12 6 -0.000000136 0.000002066 -0.000000072 13 6 0.000000177 0.000001762 -0.000000060 14 6 0.000000089 0.000000595 -0.000000061 15 6 -0.000000001 0.000000568 -0.000000116 16 6 -0.000000098 -0.000000412 0.000000021 17 6 -0.000000523 -0.000001104 0.000000119 18 6 -0.000001237 -0.000000812 0.000000131 19 6 -0.000001482 -0.000000100 0.000000086 20 6 -0.000001099 0.000000334 0.000000184 21 6 0.000000201 0.000000504 0.000000012 22 6 0.000000316 0.000000093 -0.000000037 23 6 0.000001238 -0.000000730 -0.000000171 24 6 0.000000512 -0.000000580 -0.000000006 25 6 0.000000161 -0.000000821 -0.000000032 26 6 0.000000650 -0.000001277 -0.000000069 27 6 0.000000289 -0.000001413 0.000000117 28 6 -0.000000443 -0.000001453 0.000000010 29 6 -0.000000901 -0.000001031 0.000000125 30 6 -0.000000590 -0.000000836 0.000000063 31 6 -0.000000630 -0.000001911 -0.000000056 32 1 0.000001042 0.000001461 -0.000000065 33 1 -0.000000705 0.000002351 0.000000070 34 1 0.000000616 -0.000000618 -0.000000067 35 1 -0.000001647 -0.000001353 0.000000159 36 1 -0.000000391 0.000000842 0.000000023 37 1 0.000001644 -0.000001031 -0.000000154 38 1 0.000001285 -0.000001274 -0.000000086 39 1 0.000000745 -0.000001768 -0.000000078 40 1 -0.000001512 -0.000001048 0.000000121 41 1 -0.000000962 -0.000000533 0.000000089 42 1 -0.000000306 0.000001938 0.000000018 43 1 0.000000678 0.000002065 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 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 0.000000170 RMS 0.000000051 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= -1.41D-11 DEPred=-1.79D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.62401343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A26 2.02374 -0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16544 A28 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A32 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08430 -0.00000 0.00000 -0.00000 -0.00000 2.08430 A37 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 0.00000 0.00000 0.00000 0.00000 2.16551 A40 2.11629 -0.00000 0.00000 -0.00000 -0.00000 2.11629 A41 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12874 0.00000 0.00000 -0.00000 -0.00000 2.12873 A47 1.92620 -0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 0.00000 0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 0.00000 0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A63 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09899 -0.00000 0.00000 0.00000 0.00000 2.09899 A66 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A71 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A74 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A75 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D2 3.13211 -0.00000 0.00000 -0.00001 -0.00001 3.13211 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12303 0.00000 0.00000 -0.00000 -0.00000 3.12302 D5 -0.84908 0.00000 0.00000 0.00000 0.00000 -0.84908 D6 1.67928 -0.00000 0.00000 0.00000 0.00000 1.67929 D7 2.90132 0.00000 0.00000 0.00001 0.00001 2.90133 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D12 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11780 0.00000 0.00000 0.00000 0.00000 3.11781 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D18 -3.11955 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D19 0.02016 -0.00000 0.00000 -0.00000 -0.00000 0.02016 D20 -0.84153 0.00000 0.00000 0.00000 0.00000 -0.84153 D21 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99561 D22 1.21467 -0.00000 0.00000 0.00000 0.00000 1.21467 D23 2.27153 0.00000 0.00000 0.00001 0.00001 2.27153 D24 0.11744 0.00000 0.00000 0.00001 0.00001 0.11745 D25 -1.95546 0.00000 0.00000 0.00001 0.00001 -1.95545 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13015 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 0.00000 0.00000 -3.13479 D30 1.17762 -0.00000 0.00000 -0.00001 -0.00001 1.17761 D31 -1.30774 -0.00000 0.00000 -0.00001 -0.00001 -1.30775 D32 -2.61352 -0.00000 0.00000 -0.00001 -0.00001 -2.61353 D33 -2.99422 0.00000 0.00000 -0.00001 -0.00001 -2.99423 D34 0.80361 -0.00000 0.00000 -0.00001 -0.00001 0.80360 D35 -0.50217 0.00000 0.00000 -0.00001 -0.00001 -0.50218 D36 -0.89704 -0.00000 0.00000 -0.00001 -0.00001 -0.89704 D37 2.90079 -0.00000 0.00000 -0.00001 -0.00001 2.90078 D38 1.59501 -0.00000 0.00000 -0.00001 -0.00001 1.59500 D39 -0.03269 0.00000 0.00000 0.00001 0.00001 -0.03268 D40 -2.58363 -0.00000 0.00000 0.00000 0.00000 -2.58363 D41 2.44274 -0.00000 0.00000 0.00001 0.00001 2.44275 D42 -0.10820 -0.00000 0.00000 0.00001 0.00001 -0.10820 D43 0.08114 -0.00000 0.00000 -0.00001 -0.00001 0.08113 D44 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67808 D45 -2.39961 -0.00000 0.00000 -0.00001 -0.00001 -2.39961 D46 0.19734 -0.00000 0.00000 -0.00000 -0.00000 0.19734 D47 -2.87530 -0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 -0.00000 0.00000 -0.00000 -0.00000 0.28264 D49 -0.25418 0.00000 0.00000 -0.00000 -0.00000 -0.25419 D50 2.90376 0.00000 0.00000 -0.00000 -0.00000 2.90376 D51 2.30954 0.00000 0.00000 -0.00000 -0.00000 2.30954 D52 -0.81571 0.00000 0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 -0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17527 0.00000 0.00000 0.00001 0.00001 1.17528 D58 -2.06351 -0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 0.00000 0.00000 0.00004 0.00004 -0.05160 D76 3.07311 0.00000 0.00000 0.00003 0.00003 3.07314 D77 1.28486 0.00000 0.00000 0.00003 0.00003 1.28489 D78 -1.87358 0.00000 0.00000 0.00003 0.00003 -1.87355 D79 -2.66944 0.00000 0.00000 0.00003 0.00003 -2.66941 D80 0.45530 0.00000 0.00000 0.00003 0.00003 0.45533 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00001 0.00001 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95252 0.00000 0.00000 0.00005 0.00005 -2.95247 D86 0.18968 0.00000 0.00000 0.00005 0.00005 0.18973 D87 0.19962 0.00000 0.00000 0.00005 0.00005 0.19967 D88 -2.94137 0.00000 0.00000 0.00005 0.00005 -2.94131 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000274 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.165640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726930 5.241226 7.313455 2 9 0 -1.081508 8.017186 3.886905 3 9 0 3.942223 9.708331 4.065598 4 8 0 3.113874 5.632786 4.849593 5 1 0 3.282227 5.418407 3.910332 6 7 0 5.206606 7.486683 0.927443 7 7 0 4.349697 6.049024 2.434256 8 7 0 4.957412 7.084177 3.062052 9 7 0 2.067095 7.504719 8.473852 10 7 0 -0.540272 9.410983 15.373978 11 6 0 4.523243 6.339403 1.157381 12 6 0 5.457258 7.928540 2.149201 13 6 0 4.960818 7.154164 4.513302 14 6 0 3.562568 6.916585 5.053938 15 6 0 2.450201 8.030542 4.955523 16 6 0 1.092328 7.559630 4.617170 17 6 0 0.152963 8.435582 4.211305 18 6 0 0.395510 9.854172 4.353801 19 6 0 1.685213 10.264600 4.333239 20 6 0 2.693359 9.394642 4.472601 21 6 0 3.119376 7.537982 6.306971 22 6 0 2.338092 6.871792 7.369179 23 6 0 1.066696 5.465530 8.879425 24 6 0 1.345887 6.720252 9.346060 25 6 0 0.942434 7.281841 10.649986 26 6 0 0.409281 6.470505 11.659541 27 6 0 0.024200 7.012948 12.874881 28 6 0 0.174670 8.386436 13.099321 29 6 0 0.712839 9.206871 12.101855 30 6 0 1.092312 8.653142 10.889234 31 6 0 -0.220631 8.953026 14.357318 32 1 0 4.143911 5.700314 0.373420 33 1 0 5.982955 8.833403 2.414336 34 1 0 0.856070 6.508059 4.713154 35 1 0 -0.443279 10.491854 4.628109 36 1 0 3.765227 8.310262 6.711900 37 1 0 0.508585 4.673558 9.356817 38 1 0 0.301091 5.402512 11.506877 39 1 0 -0.386305 6.377530 13.651163 40 1 0 0.830032 10.270091 12.277880 41 1 0 1.509445 9.282302 10.112243 42 1 0 5.360584 8.120259 4.807243 43 1 0 5.603782 6.364141 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950725 5.303751 0.000000 4 O 2.854391 4.920708 4.232125 0.000000 5 H 3.745877 5.079014 4.343173 0.978015 0.000000 6 N 7.611266 6.969951 4.047517 4.816609 4.108360 7 N 5.598038 5.956663 4.027138 2.744880 1.927685 8 N 5.648621 6.165991 2.987289 2.949657 2.510103 9 N 2.566249 5.587165 5.273018 4.211310 5.162844 10 N 9.354095 11.583974 12.168017 11.763938 12.726639 11 C 6.850008 6.455888 4.488317 4.014731 3.157071 12 C 6.914226 6.766308 3.022509 4.249006 3.759403 13 C 4.685960 6.135706 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723339 3.689864 2.415175 2.490165 2.933930 16 C 3.612156 2.338420 3.611516 2.802391 3.143265 17 C 4.722777 1.343208 3.999952 4.126752 4.357319 18 C 5.640168 2.402934 3.561391 5.045336 5.310914 19 C 5.841037 3.592329 2.339906 4.874567 5.120049 20 C 5.123993 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871733 3.226647 2.398699 3.203592 22 C 1.742231 5.013165 4.640349 2.912951 3.868765 23 C 1.714200 6.004247 7.031568 4.523102 5.440835 24 C 2.542478 6.113645 6.599459 4.952431 5.915350 25 C 3.988983 7.097630 7.631564 6.409297 7.373599 26 C 4.704868 8.064028 8.979597 7.375092 8.331324 27 C 6.080110 9.111246 10.010968 8.709545 9.670597 28 C 6.765951 9.304995 9.876741 9.180387 10.144142 29 C 6.299484 8.492376 8.675357 8.434119 9.383777 30 C 4.982982 7.359521 7.469768 7.048867 7.997770 31 C 8.196734 10.547343 11.127414 10.608475 11.571649 32 H 7.363196 6.709506 5.453169 4.593655 3.651262 33 H 7.417470 7.262321 2.767083 4.940249 4.603709 34 H 3.020733 2.591208 4.492818 2.425366 2.778148 35 H 6.284106 2.660958 4.490318 6.026022 6.335177 36 H 3.733029 5.617591 2.998139 3.325857 4.055231 37 H 2.445800 6.605163 8.070676 5.293648 6.157279 38 H 4.432134 8.173866 9.336517 7.230781 8.160571 39 H 6.776687 9.925347 11.032382 9.501238 10.452839 40 H 7.123161 8.895956 8.800164 9.049860 9.978375 41 H 4.920448 6.860641 6.531603 6.602170 7.519052 42 H 5.270045 6.508317 2.254719 3.352167 3.524773 43 H 4.698035 6.962088 3.828314 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618613 6.149664 0.000000 10 N 15.666266 14.235553 13.682912 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188465 14.596668 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478374 2.869664 2.437476 3.778644 11.382378 15 C 4.911107 3.727101 3.281302 3.577974 10.926699 16 C 5.526905 4.202082 4.193247 3.978339 11.036386 17 C 6.101104 5.144526 5.121505 4.764422 11.226631 18 C 6.363299 5.813725 5.491123 5.028811 11.068713 19 C 5.631738 5.336356 4.736907 4.990737 11.295103 20 C 4.746036 4.253406 3.528999 4.469231 11.370869 21 C 5.770484 4.327657 3.756837 2.409102 9.955489 22 C 7.078306 5.392306 5.045521 1.301668 8.877459 23 C 9.190099 7.256636 7.183281 2.307289 7.767121 24 C 9.293314 7.566139 7.257019 1.377054 6.865378 25 C 10.618520 8.979282 8.586959 2.459695 5.389597 26 C 11.799358 10.040438 9.745712 3.737186 4.831677 27 C 13.031617 11.342210 10.983318 4.876917 3.509229 28 C 13.201687 11.689224 11.194520 5.074807 2.595170 29 C 12.166366 10.800982 10.209813 4.230099 3.509806 30 C 10.840910 9.427547 8.869354 2.846604 4.832451 31 C 14.559072 13.095057 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147055 33 H 2.151098 3.228110 2.128630 7.336013 14.520276 34 H 5.849485 4.196370 4.458594 4.074648 11.136871 35 H 7.392373 6.893791 6.575124 5.478567 10.800527 36 H 6.017956 4.873709 4.030630 2.576243 9.735528 37 H 10.051836 8.035415 8.076337 3.350232 7.729782 38 H 11.846192 9.955985 9.788994 4.091123 5.632957 39 H 13.942881 12.180174 11.882085 5.839031 3.491939 40 H 12.479350 11.273969 10.588522 4.862945 3.493082 41 H 10.062495 8.801853 8.150180 2.480948 5.648340 42 H 3.934205 3.308017 2.069228 4.966888 12.171358 43 H 4.155953 2.792346 2.085203 5.149375 12.511793 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645787 4.114393 2.695699 1.577322 0.000000 16 C 5.022974 5.027880 3.891067 2.589664 1.476503 17 C 5.728854 5.713573 4.984848 3.826590 2.448515 18 C 6.293559 5.847188 5.306366 4.376055 2.812374 19 C 5.792035 4.945252 4.520711 3.905518 2.442020 20 C 4.865557 3.897021 3.187910 2.689655 1.467348 21 C 5.470441 4.785946 2.599130 1.467190 1.586450 22 C 6.606418 6.172040 3.887732 2.619482 2.679740 23 C 8.505371 8.404722 6.089228 4.792628 4.887779 24 C 8.791764 8.376044 6.050749 4.834722 4.713087 25 C 10.189207 9.647030 7.336389 6.189852 5.938083 26 C 11.279948 10.865288 8.500153 7.333225 7.179340 27 C 12.569601 12.058053 9.711136 8.584666 8.344892 28 C 12.872854 12.166368 9.906838 8.852485 8.463223 29 C 11.938303 11.099503 8.935607 7.939742 7.447969 30 C 10.575143 9.796223 7.606891 6.570272 6.118858 31 C 14.267926 13.502818 11.268894 10.247563 9.817233 32 H 1.080241 3.137399 4.463142 4.870783 5.412419 33 H 3.151307 1.079551 2.875807 4.062015 4.425219 34 H 5.110786 5.455506 4.160090 2.758289 2.217646 35 H 7.345417 6.894338 6.352765 5.386157 3.812806 36 H 5.942353 4.881280 2.756780 2.175371 2.211876 37 H 9.280262 9.329201 7.031033 5.733476 5.866055 38 H 11.216791 10.978751 8.584372 7.387156 7.378717 39 H 13.423849 12.994152 10.615809 9.476099 9.294750 40 H 12.359434 11.379113 9.330652 8.420100 7.826713 41 H 9.896120 8.990436 6.912966 5.949654 5.389220 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904364 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098161 4.146372 4.664838 4.599383 3.857610 23 C 4.748971 5.607804 6.339711 6.639386 6.124055 24 C 4.809496 5.543567 5.970537 6.148652 5.720022 25 C 6.041068 6.588702 6.823339 7.024946 6.759420 26 C 7.158752 7.707363 8.051287 8.348524 8.088244 27 C 8.344433 8.780548 8.989952 9.289341 9.132097 28 C 8.571615 8.888178 8.870577 9.091393 9.043261 29 C 7.673196 7.947901 7.781519 7.900361 7.884367 30 C 6.366676 6.747181 6.681309 6.777123 6.654800 31 C 9.926525 10.166066 10.062904 10.287595 10.314746 32 H 5.547849 6.175655 6.866474 6.523654 5.705738 33 H 5.513003 6.113605 6.001919 4.919461 3.920827 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709103 37 H 5.579822 6.384010 7.202896 7.607926 7.135646 38 H 7.262732 7.902330 8.425715 8.775920 8.434518 39 H 9.230208 9.676637 9.956867 10.306513 10.140676 40 H 8.130306 8.300209 7.946875 7.990537 8.072223 41 H 5.773856 6.113759 5.893008 5.864529 5.763666 42 H 4.309111 5.251085 5.278638 4.281498 2.974916 43 H 4.676287 5.872760 6.294031 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521981 4.950445 3.765426 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229643 32 H 6.295533 7.319425 9.048563 9.453967 10.879269 33 H 5.003080 6.456269 8.792585 8.603291 9.779577 34 H 2.953565 3.063194 4.299888 4.663557 5.987668 35 H 4.923052 5.324879 6.754083 6.299615 6.963289 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840321 2.737449 2.738095 2.162744 39 H 8.220316 6.865127 5.070744 4.653156 3.404466 40 H 6.953938 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219218 7.372967 43 H 3.082863 4.119965 6.095541 6.159751 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719905 2.453867 1.435215 2.454163 3.720396 32 H 11.912899 13.228059 13.598481 12.713158 11.340802 33 H 11.050925 12.175542 12.169834 11.034565 9.786459 34 H 6.960841 8.219532 8.620927 7.867465 6.542259 35 H 8.144884 8.962733 8.750776 7.671028 6.703774 36 H 6.255096 7.325343 7.327827 6.258802 4.971134 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736012 9.783819 8.717432 7.449344 43 H 8.518317 9.747068 10.032128 9.150805 7.832888 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458588 4.166973 0.000000 34 H 10.007349 5.504148 6.080850 0.000000 35 H 9.852668 7.880580 6.996266 4.191200 0.000000 36 H 8.645960 6.865242 4.864262 3.963094 5.178132 37 H 6.621979 9.745319 9.770930 5.004971 7.557730 38 H 4.582941 11.781758 11.257393 6.905426 8.589117 39 H 2.675683 14.045638 13.147816 9.024884 9.916976 40 H 2.676306 13.175007 11.220793 8.448587 7.758189 41 H 4.595894 10.705873 8.914683 6.105201 5.945745 42 H 11.092673 5.195692 2.573310 4.785257 6.272270 43 H 11.397092 4.810911 3.530608 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591438 2.279734 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590632 6.321164 4.956566 4.303187 0.000000 41 H 4.194729 4.776286 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824382 10.690125 8.997672 43 H 3.227619 6.971421 8.518983 10.597352 9.609532 41 42 43 41 H 0.000000 42 H 6.657675 0.000000 43 H 7.235419 1.775805 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): 0.3258602 0.0643690 0.0619615 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 2863.8718275807 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 = 2863.8376796227 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000022 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 3.11D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1960 1841. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 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 0.000001336 -0.000000166 -0.000000108 2 9 -0.000000293 -0.000001661 0.000000055 3 9 -0.000001146 0.000001207 0.000000080 4 8 0.000000955 0.000000664 -0.000000016 5 1 0.000001200 0.000000640 -0.000000300 6 7 0.000000016 0.000001812 0.000000038 7 7 0.000000929 0.000001598 -0.000000127 8 7 0.000000301 0.000001795 0.000000201 9 7 0.000000091 -0.000000200 -0.000000034 10 7 -0.000000926 -0.000002061 0.000000013 11 6 0.000000616 0.000001642 -0.000000342 12 6 -0.000000279 0.000002127 0.000000117 13 6 0.000000292 0.000001613 0.000000009 14 6 0.000000665 0.000001192 -0.000000039 15 6 -0.000000542 -0.000000032 0.000000187 16 6 0.000000132 -0.000000580 -0.000000013 17 6 -0.000000423 -0.000000836 -0.000000027 18 6 -0.000001339 -0.000000926 0.000000119 19 6 -0.000001541 -0.000000192 0.000000203 20 6 -0.000000931 0.000000544 -0.000000034 21 6 -0.000000127 0.000000594 0.000000009 22 6 0.000000482 0.000000080 -0.000000050 23 6 0.000001147 -0.000000709 -0.000000026 24 6 0.000000475 -0.000000594 -0.000000082 25 6 0.000000212 -0.000000947 0.000000013 26 6 0.000000629 -0.000001179 -0.000000022 27 6 0.000000406 -0.000001600 -0.000000184 28 6 -0.000000409 -0.000001411 0.000000101 29 6 -0.000000882 -0.000001153 0.000000061 30 6 -0.000000577 -0.000000761 0.000000057 31 6 -0.000000854 -0.000001523 0.000000204 32 1 0.000001034 0.000001437 -0.000000150 33 1 -0.000000725 0.000002406 0.000000021 34 1 0.000000579 -0.000000621 -0.000000034 35 1 -0.000001618 -0.000001328 0.000000163 36 1 -0.000000400 0.000000975 0.000000026 37 1 0.000001642 -0.000001085 -0.000000131 38 1 0.000001193 -0.000001296 -0.000000132 39 1 0.000000653 -0.000001795 -0.000000030 40 1 -0.000001450 -0.000001000 0.000000165 41 1 -0.000000909 -0.000000532 0.000000092 42 1 -0.000000303 0.000001865 0.000000011 43 1 0.000000688 0.000002000 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 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 0.000000206 RMS 0.000000058 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= 2.64D-11 DEPred=-2.17D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.60558265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431298D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16544 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12873 -0.00000 0.00000 0.00001 0.00001 2.12874 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 -0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 -0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00001 0.00001 3.13212 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 0.00000 0.00000 3.12303 D5 -0.84908 -0.00000 0.00000 -0.00000 -0.00000 -0.84908 D6 1.67929 0.00000 0.00000 -0.00000 -0.00000 1.67928 D7 2.90133 -0.00000 0.00000 -0.00001 -0.00001 2.90132 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 -0.00000 0.00000 -0.00000 -0.00000 3.11780 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11956 -0.00000 0.00000 0.00000 0.00000 -3.11955 D19 0.02016 -0.00000 0.00000 0.00000 0.00000 0.02016 D20 -0.84153 -0.00000 0.00000 -0.00000 -0.00000 -0.84153 D21 -2.99561 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D22 1.21467 0.00000 0.00000 -0.00000 -0.00000 1.21467 D23 2.27153 -0.00000 0.00000 -0.00001 -0.00001 2.27153 D24 0.11745 -0.00000 0.00000 -0.00001 -0.00001 0.11744 D25 -1.95545 -0.00000 0.00000 -0.00001 -0.00001 -1.95546 D26 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D27 -3.13015 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17761 0.00000 0.00000 0.00001 0.00001 1.17762 D31 -1.30775 0.00000 0.00000 0.00001 0.00001 -1.30774 D32 -2.61353 0.00000 0.00000 0.00001 0.00001 -2.61352 D33 -2.99423 -0.00000 0.00000 0.00001 0.00001 -2.99422 D34 0.80360 0.00000 0.00000 0.00001 0.00001 0.80361 D35 -0.50218 -0.00000 0.00000 0.00001 0.00001 -0.50217 D36 -0.89704 -0.00000 0.00000 0.00001 0.00001 -0.89704 D37 2.90078 0.00000 0.00000 0.00001 0.00001 2.90079 D38 1.59500 -0.00000 0.00000 0.00001 0.00001 1.59501 D39 -0.03268 0.00000 0.00000 -0.00001 -0.00001 -0.03269 D40 -2.58363 0.00000 0.00000 -0.00000 -0.00000 -2.58363 D41 2.44275 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1.28486 D78 -1.87355 -0.00000 0.00000 -0.00003 -0.00003 -1.87359 D79 -2.66941 -0.00000 0.00000 -0.00004 -0.00004 -2.66944 D80 0.45533 -0.00000 0.00000 -0.00003 -0.00003 0.45530 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00001 -0.00001 -3.12200 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95247 -0.00000 0.00000 -0.00006 -0.00006 -2.95253 D86 0.18973 -0.00000 0.00000 -0.00006 -0.00006 0.18967 D87 0.19967 -0.00000 0.00000 -0.00006 -0.00006 0.19962 D88 -2.94131 -0.00000 0.00000 -0.00006 -0.00006 -2.94137 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00700 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000306 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.683071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726893 5.241245 7.313445 2 9 0 -1.081508 8.017123 3.886833 3 9 0 3.942196 9.708340 4.065595 4 8 0 3.113888 5.632789 4.849608 5 1 0 3.282248 5.418404 3.910348 6 7 0 5.206619 7.486697 0.927461 7 7 0 4.349722 6.049032 2.434273 8 7 0 4.957422 7.084194 3.062070 9 7 0 2.067086 7.504726 8.473855 10 7 0 -0.540207 9.410970 15.374015 11 6 0 4.523269 6.339410 1.157398 12 6 0 5.457260 7.928561 2.149220 13 6 0 4.960818 7.154185 4.513320 14 6 0 3.562566 6.916597 5.053945 15 6 0 2.450183 8.030536 4.955508 16 6 0 1.092323 7.559602 4.617136 17 6 0 0.152951 8.435539 4.211249 18 6 0 0.395477 9.854132 4.353739 19 6 0 1.685174 10.264579 4.333195 20 6 0 2.693330 9.394636 4.472578 21 6 0 3.119350 7.537999 6.306968 22 6 0 2.338071 6.871805 7.369176 23 6 0 1.066668 5.465545 8.879419 24 6 0 1.345874 6.720261 9.346062 25 6 0 0.942436 7.281845 10.649995 26 6 0 0.409218 6.470519 11.659523 27 6 0 0.024152 7.012958 12.874870 28 6 0 0.174704 8.386432 13.099344 29 6 0 0.712938 9.206856 12.101904 30 6 0 1.092394 8.653131 10.889276 31 6 0 -0.220581 8.953018 14.357347 32 1 0 4.143949 5.700315 0.373437 33 1 0 5.982944 8.833432 2.414354 34 1 0 0.856076 6.508029 4.713125 35 1 0 -0.443326 10.491805 4.628030 36 1 0 3.765184 8.310293 6.711895 37 1 0 0.508556 4.673572 9.356808 38 1 0 0.300959 5.402537 11.506833 39 1 0 -0.386406 6.377548 13.651131 40 1 0 0.830194 10.270065 12.277954 41 1 0 1.509577 9.282283 10.112305 42 1 0 5.360573 8.120285 4.807260 43 1 0 5.603785 6.364169 4.909190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228220 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854392 4.920704 4.232126 0.000000 5 H 3.745875 5.079002 4.343177 0.978015 0.000000 6 N 7.611264 6.969920 4.047510 4.816610 4.108364 7 N 5.598041 5.956641 4.027136 2.744884 1.927690 8 N 5.648625 6.165977 2.987288 2.949659 2.510107 9 N 2.566248 5.587215 5.273018 4.211308 5.162844 10 N 9.354097 11.584091 12.168021 11.763937 12.726641 11 C 6.850008 6.455856 4.488312 4.014734 3.157075 12 C 6.914226 6.766287 3.022503 4.249007 3.759407 13 C 4.685969 6.135703 2.785993 2.416379 2.488796 14 C 3.358844 4.913322 2.985764 1.375219 1.905511 15 C 3.723326 3.689863 2.415176 2.490162 2.933926 16 C 3.612138 2.338420 3.611517 2.802388 3.143255 17 C 4.722756 1.343208 3.999952 4.126748 4.357309 18 C 5.640147 2.402933 3.561391 5.045333 5.310906 19 C 5.841020 3.592329 2.339906 4.874565 5.120044 20 C 5.123981 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013181 4.640345 2.912950 3.868764 23 C 1.714200 6.004259 7.031563 4.523102 5.440834 24 C 2.542478 6.113691 6.599458 4.952431 5.915349 25 C 3.988983 7.097700 7.631564 6.409296 7.373599 26 C 4.704868 8.064053 8.979598 7.375092 8.331324 27 C 6.080111 9.111292 10.010969 8.709545 9.670597 28 C 6.765953 9.305096 9.876744 9.180386 10.144144 29 C 6.299486 8.492520 8.675360 8.434116 9.383779 30 C 4.982983 7.359658 7.469770 7.048865 7.997772 31 C 8.196736 10.547453 11.127417 10.608474 11.571650 32 H 7.363194 6.709468 5.453164 4.593658 3.651267 33 H 7.417471 7.262303 2.767077 4.940249 4.603713 34 H 3.020716 2.591208 4.492819 2.425363 2.778136 35 H 6.284081 2.660958 4.490318 6.026019 6.335169 36 H 3.733034 5.617593 2.998129 3.325858 4.055233 37 H 2.445799 6.605170 8.070670 5.293648 6.157278 38 H 4.432134 8.173841 9.336519 7.230784 8.160571 39 H 6.776687 9.925366 11.032383 9.501238 10.452838 40 H 7.123163 8.896137 8.800167 9.049857 9.978377 41 H 4.920451 6.860820 6.531606 6.602167 7.519055 42 H 5.270053 6.508321 2.254723 3.352167 3.524776 43 H 4.698052 6.962084 3.828316 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618612 6.149660 0.000000 10 N 15.666261 14.235552 13.682902 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188458 14.596656 13 C 3.609621 2.432537 1.452941 4.917561 12.381803 14 C 4.478370 2.869663 2.437474 3.778642 11.382376 15 C 4.911095 3.727094 3.281298 3.577990 10.926725 16 C 5.526885 4.202067 4.193237 3.978374 11.036446 17 C 6.101076 5.144506 5.121492 4.764466 11.226721 18 C 6.363271 5.813708 5.491112 5.028851 11.068802 19 C 5.631716 5.336343 4.736899 4.990762 11.295161 20 C 4.746020 4.253398 3.528993 4.469246 11.370899 21 C 5.770478 4.327656 3.756836 2.409101 9.955487 22 C 7.078301 5.392306 5.045520 1.301667 8.877460 23 C 9.190097 7.256638 7.183282 2.307288 7.767124 24 C 9.293310 7.566140 7.257016 1.377054 6.865379 25 C 10.618516 8.979282 8.586954 2.459694 5.389598 26 C 11.799357 10.040442 9.745715 3.737190 4.831677 27 C 13.031614 11.342212 10.983318 4.876920 3.509229 28 C 13.201682 11.689224 11.194511 5.074806 2.595170 29 C 12.166359 10.800979 10.209797 4.230095 3.509807 30 C 10.840903 9.427545 8.869338 2.846597 4.832452 31 C 14.559067 13.095056 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131391 8.554884 16.147062 33 H 2.151098 3.228110 2.128630 7.336005 14.520257 34 H 5.849467 4.196356 4.458586 4.074683 11.136931 35 H 7.392345 6.893773 6.575114 5.478611 10.800638 36 H 6.017950 4.873709 4.030630 2.576234 9.735512 37 H 10.051834 8.035418 8.076338 3.350232 7.729788 38 H 11.846195 9.955993 9.789007 4.091132 5.632955 39 H 13.942880 12.180178 11.882090 5.839035 3.491938 40 H 12.479340 11.273964 10.588499 4.862938 3.493084 41 H 10.062485 8.801848 8.150157 2.480936 5.648341 42 H 3.934206 3.308017 2.069228 4.966879 12.171334 43 H 4.155956 2.792346 2.085203 5.149364 12.511762 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612668 1.517839 0.000000 15 C 4.645776 4.114385 2.695701 1.577322 0.000000 16 C 5.022953 5.027865 3.891066 2.589664 1.476503 17 C 5.728826 5.713553 4.984846 3.826590 2.448514 18 C 6.293532 5.847169 5.306366 4.376055 2.812374 19 C 5.792014 4.945236 4.520712 3.905517 2.442020 20 C 4.865543 3.897009 3.187912 2.689654 1.467348 21 C 5.470437 4.785942 2.599133 1.467190 1.586449 22 C 6.606416 6.172035 3.887731 2.619482 2.679743 23 C 8.505371 8.404721 6.089231 4.792630 4.887778 24 C 8.791764 8.376039 6.050745 4.834722 4.713098 25 C 10.189208 9.647023 7.336380 6.189851 5.938099 26 C 11.279949 10.865289 8.500158 7.333229 7.179347 27 C 12.569602 12.058050 9.711135 8.584668 8.344903 28 C 12.872855 12.166358 9.906822 8.852483 8.463246 29 C 11.938304 11.099485 8.935578 7.939735 7.448002 30 C 10.575144 9.796206 7.606863 6.570265 6.118891 31 C 14.267927 13.502806 11.268876 10.247560 9.817258 32 H 1.080241 3.137399 4.463143 4.870781 5.412407 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110767 5.455494 4.160089 2.758291 2.217646 35 H 7.345389 6.894319 6.352766 5.386157 3.812805 36 H 5.942349 4.881275 2.756784 2.175372 2.211875 37 H 9.280263 9.329199 7.031035 5.733477 5.866052 38 H 11.216794 10.978760 8.584392 7.387166 7.378713 39 H 13.423850 12.994154 10.615816 9.476104 9.294755 40 H 12.359435 11.379088 9.330611 8.420089 7.826754 41 H 9.896122 8.990412 6.912923 5.949642 5.389265 42 H 4.146576 2.666699 1.086073 2.177740 2.915544 43 H 3.904365 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741274 4.074194 3.658808 2.644538 22 C 3.098173 4.146385 4.664848 4.599388 3.857611 23 C 4.748977 5.607811 6.339714 6.639384 6.124054 24 C 4.809524 5.543604 5.970569 6.148670 5.720032 25 C 6.041109 6.588759 6.823391 7.024978 6.759437 26 C 7.158767 7.707383 8.051304 8.348535 8.088251 27 C 8.344458 8.780584 8.989985 9.289362 9.132109 28 C 8.571669 8.888257 8.870653 9.091442 9.043287 29 C 7.673274 7.948015 7.781633 7.900434 7.884404 30 C 6.366753 6.747291 6.681417 6.777193 6.654835 31 C 9.926582 10.166150 10.062987 10.287649 10.314774 32 H 5.547825 6.175623 6.866444 6.523631 5.705722 33 H 5.512991 6.113589 6.001903 4.919447 3.920816 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715359 2.709098 37 H 5.579824 6.384013 7.202894 7.607922 7.135642 38 H 7.262720 7.902313 8.425698 8.775909 8.434515 39 H 9.230219 9.676652 9.956880 10.306521 10.140681 40 H 8.130403 8.300353 7.947022 7.990633 8.072270 41 H 5.773960 6.113908 5.893158 5.864627 5.763715 42 H 4.309115 5.251089 5.278644 4.281505 2.974923 43 H 4.676285 5.872757 6.294032 5.558819 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028398 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492857 5.521978 4.950450 3.765426 2.422061 30 C 5.133188 4.137141 3.768408 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295529 7.319423 9.048564 9.453969 10.879273 33 H 5.003076 6.456264 8.792582 8.603284 9.779567 34 H 2.953570 3.063209 4.299898 4.663587 5.987710 35 H 4.923054 5.324890 6.754086 6.299651 6.963350 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211369 2.943411 38 H 6.288253 4.840329 2.737442 2.738097 2.162744 39 H 8.220322 6.865131 5.070741 4.653156 3.404466 40 H 6.953926 6.157756 5.889769 4.632821 3.404748 41 H 4.484918 3.744538 4.035303 2.679158 2.147676 42 H 2.758852 4.154231 6.485965 6.219212 7.372955 43 H 3.082869 4.119965 6.095545 6.159744 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228061 13.598487 12.713167 11.340811 33 H 11.050925 12.175538 12.169818 11.034539 9.786435 34 H 6.960857 8.219558 8.620982 7.867542 6.542335 35 H 8.144904 8.962772 8.750869 7.671169 6.703906 36 H 6.255102 7.325344 7.327813 6.258772 4.971102 37 H 2.922565 4.252544 5.282363 5.303583 4.304209 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736010 9.783799 8.717395 7.449308 43 H 8.518324 9.747066 10.032103 9.150759 7.832843 31 32 33 34 35 31 C 0.000000 32 H 15.005964 0.000000 33 H 13.458571 4.166973 0.000000 34 H 10.007406 5.504126 6.080841 0.000000 35 H 9.852771 7.880548 6.996250 4.191200 0.000000 36 H 8.645945 6.865239 4.864257 3.963098 5.178132 37 H 6.621985 9.745319 9.770928 5.004977 7.557728 38 H 4.582941 11.781756 11.257406 6.905414 8.589094 39 H 2.675684 14.045637 13.147819 9.024895 9.916990 40 H 2.676306 13.175019 11.220756 8.448681 7.758373 41 H 4.595894 10.705885 8.914648 6.105301 5.945927 42 H 11.092650 5.195693 2.573310 4.785261 6.272278 43 H 11.397064 4.810912 3.530613 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591459 2.279714 0.000000 39 H 8.314096 4.705922 2.453799 0.000000 40 H 6.590591 6.321177 4.956565 4.303187 0.000000 41 H 4.194678 4.776299 4.296265 4.955353 2.475340 42 H 2.491787 7.491347 8.824405 10.690133 8.997619 43 H 3.227630 6.971426 8.519014 10.597363 9.609468 41 42 43 41 H 0.000000 42 H 6.657621 0.000000 43 H 7.235354 1.775806 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): 0.3258592 0.0643687 0.0619615 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 2863.8712198981 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 = 2863.8370719499 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000025 -0.000027 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 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2338 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1989 744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001305 -0.000000367 -0.000000131 2 9 -0.000000213 -0.000001671 0.000000007 3 9 -0.000001259 0.000001069 0.000000135 4 8 0.000001235 0.000000622 -0.000000198 5 1 0.000001224 0.000000928 0.000000078 6 7 0.000000066 0.000002243 -0.000000077 7 7 0.000000757 0.000001289 -0.000000032 8 7 0.000000218 0.000001740 -0.000000318 9 7 -0.000000005 -0.000000062 0.000000007 10 7 -0.000001068 -0.000001835 0.000000206 11 6 0.000000752 0.000001602 0.000000240 12 6 -0.000000120 0.000002061 -0.000000097 13 6 0.000000167 0.000001779 -0.000000070 14 6 0.000000026 0.000000529 -0.000000057 15 6 0.000000062 0.000000626 -0.000000149 16 6 -0.000000125 -0.000000390 0.000000024 17 6 -0.000000538 -0.000001140 0.000000137 18 6 -0.000001223 -0.000000795 0.000000131 19 6 -0.000001475 -0.000000087 0.000000073 20 6 -0.000001117 0.000000308 0.000000211 21 6 0.000000230 0.000000503 0.000000003 22 6 0.000000303 0.000000089 -0.000000032 23 6 0.000001249 -0.000000731 -0.000000189 24 6 0.000000518 -0.000000580 0.000000004 25 6 0.000000156 -0.000000806 -0.000000038 26 6 0.000000654 -0.000001288 -0.000000076 27 6 0.000000276 -0.000001391 0.000000152 28 6 -0.000000447 -0.000001457 0.000000001 29 6 -0.000000903 -0.000001017 0.000000133 30 6 -0.000000591 -0.000000846 0.000000063 31 6 -0.000000605 -0.000001955 -0.000000087 32 1 0.000001042 0.000001463 -0.000000055 33 1 -0.000000702 0.000002344 0.000000078 34 1 0.000000620 -0.000000617 -0.000000070 35 1 -0.000001651 -0.000001357 0.000000158 36 1 -0.000000394 0.000000828 0.000000026 37 1 0.000001644 -0.000001024 -0.000000158 38 1 0.000001295 -0.000001271 -0.000000081 39 1 0.000000755 -0.000001765 -0.000000084 40 1 -0.000001520 -0.000001053 0.000000117 41 1 -0.000000968 -0.000000533 0.000000088 42 1 -0.000000306 0.000001945 0.000000019 43 1 0.000000676 0.000002072 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 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 0.000000215 RMS 0.000000064 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= -2.59D-11 DEPred=-2.68D-11 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.51779224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47539 0.52461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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1.86624 A3 1.79424 -0.00000 -0.00000 0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 -0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 0.00000 2.21295 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 -0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 -0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 0.00000 -0.00000 1.87530 A20 1.90547 0.00000 -0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 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0.00899 -0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -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 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.363420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726913 5.241235 7.313451 2 9 0 -1.081508 8.017156 3.886871 3 9 0 3.942210 9.708335 4.065596 4 8 0 3.113881 5.632787 4.849600 5 1 0 3.282237 5.418405 3.910340 6 7 0 5.206612 7.486690 0.927452 7 7 0 4.349709 6.049028 2.434264 8 7 0 4.957417 7.084185 3.062060 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540241 9.410977 15.373995 11 6 0 4.523255 6.339406 1.157389 12 6 0 5.457259 7.928550 2.149210 13 6 0 4.960818 7.154174 4.513310 14 6 0 3.562567 6.916591 5.053942 15 6 0 2.450193 8.030539 4.955516 16 6 0 1.092326 7.559617 4.617154 17 6 0 0.152957 8.435562 4.211279 18 6 0 0.395494 9.854153 4.353772 19 6 0 1.685195 10.264590 4.333219 20 6 0 2.693346 9.394639 4.472590 21 6 0 3.119363 7.537990 6.306970 22 6 0 2.338082 6.871798 7.369178 23 6 0 1.066683 5.465537 8.879422 24 6 0 1.345881 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409251 6.470512 11.659532 27 6 0 0.024177 7.012952 12.874876 28 6 0 0.174686 8.386434 13.099331 29 6 0 0.712886 9.206864 12.101879 30 6 0 1.092351 8.653137 10.889254 31 6 0 -0.220607 8.953022 14.357331 32 1 0 4.143929 5.700315 0.373428 33 1 0 5.982950 8.833417 2.414344 34 1 0 0.856073 6.508045 4.713141 35 1 0 -0.443302 10.491830 4.628072 36 1 0 3.765207 8.310277 6.711897 37 1 0 0.508572 4.673565 9.356813 38 1 0 0.301028 5.402524 11.506856 39 1 0 -0.386354 6.377539 13.651147 40 1 0 0.830109 10.270079 12.277915 41 1 0 1.509508 9.282293 10.112273 42 1 0 5.360578 8.120272 4.807251 43 1 0 5.603783 6.364154 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228232 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745876 5.079008 4.343175 0.978015 0.000000 6 N 7.611265 6.969937 4.047514 4.816610 4.108362 7 N 5.598040 5.956653 4.027137 2.744882 1.927688 8 N 5.648623 6.165984 2.987288 2.949658 2.510105 9 N 2.566248 5.587188 5.273018 4.211309 5.162844 10 N 9.354096 11.584029 12.168019 11.763937 12.726640 11 C 6.850008 6.455873 4.488315 4.014732 3.157073 12 C 6.914226 6.766298 3.022506 4.249007 3.759405 13 C 4.685965 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723333 3.689863 2.415176 2.490163 2.933928 16 C 3.612147 2.338420 3.611516 2.802390 3.143260 17 C 4.722767 1.343208 3.999952 4.126750 4.357314 18 C 5.640158 2.402934 3.561391 5.045334 5.310911 19 C 5.841029 3.592329 2.339906 4.874566 5.120047 20 C 5.123988 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013173 4.640347 2.912951 3.868764 23 C 1.714200 6.004252 7.031566 4.523102 5.440834 24 C 2.542478 6.113667 6.599459 4.952431 5.915349 25 C 3.988983 7.097662 7.631564 6.409297 7.373599 26 C 4.704868 8.064039 8.979597 7.375092 8.331324 27 C 6.080110 9.111267 10.010968 8.709545 9.670597 28 C 6.765952 9.305042 9.876743 9.180387 10.144143 29 C 6.299485 8.492444 8.675358 8.434118 9.383778 30 C 4.982983 7.359585 7.469769 7.048866 7.997771 31 C 8.196735 10.547394 11.127415 10.608474 11.571650 32 H 7.363195 6.709488 5.453167 4.593656 3.651264 33 H 7.417470 7.262313 2.767080 4.940249 4.603711 34 H 3.020725 2.591208 4.492818 2.425364 2.778142 35 H 6.284094 2.660958 4.490318 6.026020 6.335173 36 H 3.733032 5.617592 2.998134 3.325857 4.055232 37 H 2.445799 6.605166 8.070673 5.293648 6.157278 38 H 4.432134 8.173853 9.336518 7.230783 8.160571 39 H 6.776687 9.925355 11.032383 9.501238 10.452838 40 H 7.123162 8.896041 8.800165 9.049859 9.978376 41 H 4.920449 6.860726 6.531604 6.602168 7.519054 42 H 5.270049 6.508319 2.254721 3.352167 3.524775 43 H 4.698043 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149662 0.000000 10 N 15.666264 14.235553 13.682907 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596662 13 C 3.609621 2.432537 1.452941 4.917565 12.381813 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911102 3.727098 3.281300 3.577981 10.926711 16 C 5.526896 4.202075 4.193242 3.978355 11.036414 17 C 6.101091 5.144517 5.121499 4.764442 11.226673 18 C 6.363286 5.813717 5.491118 5.028830 11.068754 19 C 5.631728 5.336350 4.736904 4.990749 11.295130 20 C 4.746029 4.253402 3.528996 4.469238 11.370883 21 C 5.770481 4.327656 3.756836 2.409101 9.955488 22 C 7.078304 5.392306 5.045521 1.301667 8.877459 23 C 9.190098 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586957 2.459695 5.389598 26 C 11.799358 10.040440 9.745714 3.737188 4.831677 27 C 13.031616 11.342211 10.983318 4.876918 3.509229 28 C 13.201685 11.689224 11.194516 5.074806 2.595170 29 C 12.166363 10.800981 10.209805 4.230097 3.509806 30 C 10.840906 9.427546 8.869347 2.846601 4.832451 31 C 14.559070 13.095057 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336009 14.520267 34 H 5.849477 4.196364 4.458590 4.074664 11.136899 35 H 7.392360 6.893783 6.575120 5.478587 10.800579 36 H 6.017953 4.873709 4.030630 2.576238 9.735521 37 H 10.051835 8.035416 8.076337 3.350232 7.729785 38 H 11.846194 9.955989 9.789000 4.091127 5.632956 39 H 13.942880 12.180176 11.882087 5.839033 3.491938 40 H 12.479345 11.273966 10.588511 4.862942 3.493083 41 H 10.062490 8.801850 8.150169 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171347 43 H 4.155955 2.792346 2.085203 5.149370 12.511779 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645782 4.114389 2.695700 1.577322 0.000000 16 C 5.022964 5.027873 3.891067 2.589664 1.476503 17 C 5.728841 5.713563 4.984847 3.826590 2.448515 18 C 6.293546 5.847179 5.306366 4.376055 2.812374 19 C 5.792025 4.945245 4.520711 3.905518 2.442020 20 C 4.865551 3.897016 3.187911 2.689654 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606417 6.172038 3.887732 2.619482 2.679741 23 C 8.505371 8.404722 6.089229 4.792629 4.887778 24 C 8.791764 8.376042 6.050747 4.834722 4.713092 25 C 10.189207 9.647027 7.336385 6.189851 5.938091 26 C 11.279949 10.865288 8.500156 7.333227 7.179343 27 C 12.569601 12.058052 9.711135 8.584667 8.344897 28 C 12.872854 12.166364 9.906830 8.852484 8.463234 29 C 11.938303 11.099494 8.935593 7.939738 7.447985 30 C 10.575144 9.796215 7.606878 6.570269 6.118874 31 C 14.267926 13.502812 11.268886 10.247562 9.817244 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110777 5.455501 4.160090 2.758290 2.217646 35 H 7.345404 6.894330 6.352766 5.386157 3.812805 36 H 5.942351 4.881278 2.756782 2.175371 2.211875 37 H 9.280262 9.329200 7.031034 5.733477 5.866054 38 H 11.216792 10.978755 8.584382 7.387160 7.378715 39 H 13.423849 12.994153 10.615813 9.476101 9.294752 40 H 12.359435 11.379101 9.330633 8.420095 7.826732 41 H 9.896121 8.990424 6.912945 5.949648 5.389241 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146378 4.664843 4.599385 3.857610 23 C 4.748974 5.607807 6.339712 6.639385 6.124055 24 C 4.809509 5.543584 5.970552 6.148661 5.720027 25 C 6.041087 6.588729 6.823363 7.024961 6.759428 26 C 7.158759 7.707372 8.051295 8.348529 8.088247 27 C 8.344444 8.780564 8.989967 9.289351 9.132103 28 C 8.571640 8.888215 8.870612 9.091416 9.043273 29 C 7.673232 7.947955 7.781573 7.900395 7.884384 30 C 6.366712 6.747233 6.681360 6.777156 6.654817 31 C 9.926551 10.166105 10.062943 10.287620 10.314759 32 H 5.547838 6.175640 6.866460 6.523644 5.705730 33 H 5.512998 6.113598 6.001912 4.919455 3.920822 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709101 37 H 5.579823 6.384011 7.202895 7.607924 7.135644 38 H 7.262726 7.902321 8.425706 8.775915 8.434516 39 H 9.230213 9.676643 9.956873 10.306516 10.140678 40 H 8.130351 8.300277 7.946944 7.990582 8.072245 41 H 5.773905 6.113830 5.893079 5.864575 5.763689 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705432 4.229644 32 H 6.295531 7.319424 9.048563 9.453968 10.879271 33 H 5.003078 6.456267 8.792583 8.603288 9.779572 34 H 2.953568 3.063201 4.299893 4.663571 5.987688 35 H 4.923053 5.324884 6.754084 6.299632 6.963317 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737446 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219215 7.372961 43 H 3.082865 4.119965 6.095543 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713162 11.340806 33 H 11.050925 12.175541 12.169827 11.034553 9.786448 34 H 6.960849 8.219544 8.620953 7.867501 6.542295 35 H 8.144893 8.962751 8.750819 7.671094 6.703836 36 H 6.255099 7.325344 7.327821 6.258788 4.971119 37 H 2.922568 4.252545 5.282360 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783809 8.717415 7.449327 43 H 8.518321 9.747067 10.032116 9.150784 7.832866 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007376 5.504138 6.080846 0.000000 35 H 9.852716 7.880565 6.996259 4.191200 0.000000 36 H 8.645953 6.865241 4.864260 3.963096 5.178132 37 H 6.621982 9.745319 9.770929 5.004974 7.557729 38 H 4.582941 11.781757 11.257399 6.905420 8.589105 39 H 2.675683 14.045638 13.147818 9.024889 9.916982 40 H 2.676306 13.175013 11.220775 8.448632 7.758276 41 H 4.595894 10.705879 8.914666 6.105248 5.945831 42 H 11.092662 5.195692 2.573310 4.785259 6.272274 43 H 11.397079 4.810912 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591448 2.279724 0.000000 39 H 8.314092 4.705925 2.453799 0.000000 40 H 6.590613 6.321170 4.956566 4.303187 0.000000 41 H 4.194704 4.776292 4.296265 4.955353 2.475340 42 H 2.491785 7.491347 8.824393 10.690129 8.997647 43 H 3.227624 6.971424 8.518998 10.597357 9.609502 41 42 43 41 H 0.000000 42 H 6.657649 0.000000 43 H 7.235388 1.775805 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): 0.3258597 0.0643688 0.0619615 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 2863.8715436310 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 = 2863.8373956777 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000013 0.000014 -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 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2703 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000000259 -0.000000158 2 9 -0.000000314 -0.000001691 -0.000000006 3 9 -0.000001081 0.000001191 0.000000092 4 8 0.000001090 0.000000657 -0.000000075 5 1 0.000001223 0.000000760 -0.000000155 6 7 0.000000034 0.000002009 0.000000017 7 7 0.000000852 0.000001404 -0.000000067 8 7 0.000000283 0.000001825 -0.000000023 9 7 0.000000100 -0.000000211 -0.000000035 10 7 -0.000000909 -0.000002045 -0.000000051 11 6 0.000000706 0.000001635 -0.000000123 12 6 -0.000000228 0.000002096 -0.000000011 13 6 0.000000217 0.000001675 -0.000000020 14 6 0.000000377 0.000000934 -0.000000022 15 6 -0.000000356 0.000000149 0.000000081 16 6 0.000000021 -0.000000474 0.000000018 17 6 -0.000000329 -0.000000946 0.000000066 18 6 -0.000001312 -0.000000865 0.000000115 19 6 -0.000001657 -0.000000078 0.000000105 20 6 -0.000001017 0.000000350 0.000000152 21 6 0.000000025 0.000000545 -0.000000019 22 6 0.000000393 0.000000154 0.000000013 23 6 0.000001171 -0.000000733 -0.000000093 24 6 0.000000517 -0.000000512 -0.000000055 25 6 0.000000157 -0.000000898 0.000000020 26 6 0.000000598 -0.000001197 -0.000000134 27 6 0.000000261 -0.000001769 -0.000000135 28 6 -0.000000342 -0.000001507 -0.000000154 29 6 -0.000000702 -0.000000963 -0.000000059 30 6 -0.000000521 -0.000000872 0.000000039 31 6 -0.000000943 -0.000001450 0.000000646 32 1 0.000001048 0.000001443 -0.000000097 33 1 -0.000000732 0.000002371 0.000000048 34 1 0.000000606 -0.000000578 -0.000000056 35 1 -0.000001602 -0.000001357 0.000000138 36 1 -0.000000407 0.000000905 0.000000018 37 1 0.000001637 -0.000001060 -0.000000144 38 1 0.000001152 -0.000001245 -0.000000126 39 1 0.000000607 -0.000001765 -0.000000034 40 1 -0.000001404 -0.000001012 0.000000213 41 1 -0.000000874 -0.000000548 0.000000136 42 1 -0.000000307 0.000001899 0.000000013 43 1 0.000000684 0.000002034 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 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 0.000000503 RMS 0.000000115 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= 1.55D-11 DEPred=-2.36D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.54689789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25124 0.74876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.384678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726895 5.241244 7.313445 2 9 0 -1.081508 8.017130 3.886838 3 9 0 3.942199 9.708340 4.065596 4 8 0 3.113886 5.632789 4.849606 5 1 0 3.282247 5.418405 3.910347 6 7 0 5.206621 7.486693 0.927460 7 7 0 4.349722 6.049029 2.434273 8 7 0 4.957421 7.084192 3.062068 9 7 0 2.067084 7.504726 8.473854 10 7 0 -0.540208 9.410970 15.374014 11 6 0 4.523270 6.339406 1.157397 12 6 0 5.457261 7.928558 2.149218 13 6 0 4.960817 7.154184 4.513318 14 6 0 3.562565 6.916596 5.053945 15 6 0 2.450184 8.030538 4.955509 16 6 0 1.092322 7.559606 4.617139 17 6 0 0.152952 8.435544 4.211254 18 6 0 0.395480 9.854137 4.353743 19 6 0 1.685178 10.264582 4.333198 20 6 0 2.693333 9.394638 4.472581 21 6 0 3.119351 7.537997 6.306968 22 6 0 2.338071 6.871804 7.369176 23 6 0 1.066668 5.465544 8.879418 24 6 0 1.345872 6.720260 9.346061 25 6 0 0.942434 7.281844 10.649994 26 6 0 0.409225 6.470517 11.659526 27 6 0 0.024160 7.012955 12.874873 28 6 0 0.174702 8.386431 13.099343 29 6 0 0.712927 9.206857 12.101900 30 6 0 1.092383 8.653133 10.889271 31 6 0 -0.220582 8.953017 14.357347 32 1 0 4.143950 5.700310 0.373437 33 1 0 5.982946 8.833428 2.414351 34 1 0 0.856075 6.508033 4.713128 35 1 0 -0.443322 10.491811 4.628034 36 1 0 3.765188 8.310289 6.711896 37 1 0 0.508556 4.673571 9.356808 38 1 0 0.300974 5.402534 11.506839 39 1 0 -0.386390 6.377545 13.651136 40 1 0 0.830176 10.270067 12.277947 41 1 0 1.509559 9.282286 10.112298 42 1 0 5.360572 8.120285 4.807258 43 1 0 5.603784 6.364169 4.909189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745876 5.079005 4.343176 0.978015 0.000000 6 N 7.611264 6.969924 4.047515 4.816610 4.108363 7 N 5.598041 5.956646 4.027139 2.744882 1.927689 8 N 5.648625 6.165979 2.987289 2.949658 2.510106 9 N 2.566248 5.587209 5.273017 4.211308 5.162844 10 N 9.354097 11.584084 12.168020 11.763937 12.726641 11 C 6.850007 6.455862 4.488316 4.014732 3.157073 12 C 6.914227 6.766289 3.022506 4.249007 3.759405 13 C 4.685969 6.135703 2.785991 2.416379 2.488795 14 C 3.358844 4.913321 2.985764 1.375219 1.905510 15 C 3.723328 3.689863 2.415175 2.490163 2.933927 16 C 3.612139 2.338420 3.611517 2.802389 3.143258 17 C 4.722758 1.343208 3.999952 4.126749 4.357311 18 C 5.640150 2.402934 3.561391 5.045334 5.310908 19 C 5.841022 3.592329 2.339906 4.874566 5.120046 20 C 5.123982 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013179 4.640345 2.912950 3.868764 23 C 1.714200 6.004258 7.031563 4.523103 5.440835 24 C 2.542478 6.113687 6.599457 4.952431 5.915350 25 C 3.988983 7.097694 7.631563 6.409297 7.373600 26 C 4.704868 8.064054 8.979597 7.375092 8.331324 27 C 6.080111 9.111292 10.010968 8.709545 9.670597 28 C 6.765953 9.305090 9.876743 9.180387 10.144144 29 C 6.299486 8.492508 8.675359 8.434117 9.383779 30 C 4.982984 7.359645 7.469770 7.048866 7.997772 31 C 8.196736 10.547447 11.127416 10.608474 11.571651 32 H 7.363193 6.709475 5.453168 4.593657 3.651265 33 H 7.417471 7.262305 2.767079 4.940249 4.603711 34 H 3.020718 2.591208 4.492819 2.425364 2.778139 35 H 6.284086 2.660958 4.490318 6.026020 6.335171 36 H 3.733034 5.617594 2.998130 3.325857 4.055232 37 H 2.445799 6.605170 8.070670 5.293648 6.157278 38 H 4.432134 8.173848 9.336518 7.230784 8.160571 39 H 6.776687 9.925369 11.032382 9.501238 10.452838 40 H 7.123163 8.896121 8.800166 9.049858 9.978377 41 H 4.920450 6.860802 6.531605 6.602168 7.519056 42 H 5.270053 6.508318 2.254720 3.352167 3.524775 43 H 4.698050 6.962084 3.828315 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149660 0.000000 10 N 15.666263 14.235552 13.682903 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188460 14.596657 13 C 3.609621 2.432537 1.452941 4.917562 12.381804 14 C 4.478371 2.869664 2.437475 3.778643 11.382375 15 C 4.911098 3.727096 3.281299 3.577988 10.926724 16 C 5.526889 4.202071 4.193239 3.978369 11.036442 17 C 6.101081 5.144511 5.121495 4.764461 11.226715 18 C 6.363276 5.813712 5.491114 5.028847 11.068797 19 C 5.631721 5.336347 4.736901 4.990760 11.295158 20 C 4.746025 4.253401 3.528995 4.469244 11.370897 21 C 5.770480 4.327656 3.756836 2.409101 9.955487 22 C 7.078303 5.392306 5.045521 1.301667 8.877459 23 C 9.190097 7.256638 7.183282 2.307288 7.767124 24 C 9.293312 7.566140 7.257017 1.377054 6.865379 25 C 10.618517 8.979282 8.586955 2.459695 5.389598 26 C 11.799358 10.040441 9.745715 3.737190 4.831677 27 C 13.031615 11.342212 10.983318 4.876920 3.509229 28 C 13.201684 11.689224 11.194512 5.074806 2.595170 29 C 12.166361 10.800980 10.209799 4.230095 3.509806 30 C 10.840905 9.427545 8.869341 2.846598 4.832451 31 C 14.559069 13.095057 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147063 33 H 2.151098 3.228110 2.128630 7.336007 14.520259 34 H 5.849470 4.196359 4.458587 4.074678 11.136927 35 H 7.392350 6.893778 6.575116 5.478608 10.800633 36 H 6.017952 4.873709 4.030630 2.576234 9.735513 37 H 10.051834 8.035417 8.076338 3.350232 7.729788 38 H 11.846195 9.955991 9.789005 4.091131 5.632956 39 H 13.942881 12.180177 11.882089 5.839035 3.491939 40 H 12.479343 11.273965 10.588502 4.862939 3.493083 41 H 10.062488 8.801849 8.150160 2.480938 5.648341 42 H 3.934206 3.308017 2.069228 4.966880 12.171335 43 H 4.155955 2.792346 2.085203 5.149364 12.511762 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645779 4.114387 2.695701 1.577322 0.000000 16 C 5.022958 5.027868 3.891066 2.589664 1.476503 17 C 5.728832 5.713556 4.984846 3.826590 2.448514 18 C 6.293538 5.847172 5.306365 4.376055 2.812374 19 C 5.792020 4.945240 4.520711 3.905518 2.442020 20 C 4.865548 3.897013 3.187911 2.689654 1.467348 21 C 5.470438 4.785943 2.599132 1.467190 1.586450 22 C 6.606416 6.172037 3.887732 2.619482 2.679742 23 C 8.505371 8.404721 6.089230 4.792630 4.887778 24 C 8.791764 8.376040 6.050745 4.834722 4.713097 25 C 10.189208 9.647025 7.336381 6.189851 5.938098 26 C 11.279949 10.865289 8.500157 7.333228 7.179347 27 C 12.569602 12.058051 9.711134 8.584667 8.344902 28 C 12.872856 12.166360 9.906823 8.852483 8.463245 29 C 11.938305 11.099488 8.935580 7.939736 7.447999 30 C 10.575145 9.796209 7.606866 6.570266 6.118888 31 C 14.267928 13.502808 11.268877 10.247560 9.817256 32 H 1.080241 3.137399 4.463142 4.870782 5.412410 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110770 5.455496 4.160089 2.758290 2.217646 35 H 7.345395 6.894322 6.352766 5.386157 3.812806 36 H 5.942351 4.881277 2.756783 2.175371 2.211875 37 H 9.280262 9.329200 7.031035 5.733477 5.866053 38 H 11.216793 10.978759 8.584389 7.387164 7.378715 39 H 13.423850 12.994154 10.615814 9.476103 9.294756 40 H 12.359437 11.379092 9.330615 8.420091 7.826750 41 H 9.896123 8.990416 6.912928 5.949644 5.389260 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098171 4.146384 4.664847 4.599388 3.857611 23 C 4.748976 5.607811 6.339715 6.639386 6.124054 24 C 4.809521 5.543600 5.970567 6.148670 5.720031 25 C 6.041105 6.588754 6.823387 7.024976 6.759436 26 C 7.158767 7.707383 8.051306 8.348536 8.088251 27 C 8.344457 8.780583 8.989985 9.289363 9.132108 28 C 8.571665 8.888251 8.870649 9.091440 9.043285 29 C 7.673266 7.948005 7.781624 7.900429 7.884401 30 C 6.366745 6.747280 6.681408 6.777187 6.654832 31 C 9.926578 10.166145 10.062983 10.287646 10.314772 32 H 5.547831 6.175630 6.866451 6.523638 5.705728 33 H 5.512993 6.113591 6.001905 4.919449 3.920818 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715361 2.709099 37 H 5.579824 6.384013 7.202896 7.607923 7.135642 38 H 7.262723 7.902317 8.425703 8.775913 8.434516 39 H 9.230220 9.676654 9.956884 10.306523 10.140682 40 H 8.130393 8.300340 7.947009 7.990625 8.072265 41 H 5.773948 6.113892 5.893143 5.864618 5.763710 42 H 4.309113 5.251087 5.278642 4.281503 2.974920 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295530 7.319423 9.048563 9.453968 10.879273 33 H 5.003077 6.456265 8.792583 8.603286 9.779569 34 H 2.953569 3.063206 4.299897 4.663584 5.987706 35 H 4.923055 5.324890 6.754088 6.299650 6.963347 36 H 1.085130 2.130239 4.480261 3.914090 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840328 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953928 6.157757 5.889768 4.632821 3.404748 41 H 4.484920 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372956 43 H 3.082867 4.119965 6.095545 6.159744 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228061 13.598487 12.713168 11.340811 33 H 11.050925 12.175539 12.169821 11.034543 9.786438 34 H 6.960857 8.219557 8.620977 7.867534 6.542327 35 H 8.144907 8.962774 8.750866 7.671159 6.703896 36 H 6.255101 7.325343 7.327814 6.258775 4.971106 37 H 2.922566 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736009 9.783800 8.717398 7.449312 43 H 8.518321 9.747064 10.032103 9.150762 7.832846 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458573 4.166973 0.000000 34 H 10.007402 5.504131 6.080842 0.000000 35 H 9.852767 7.880555 6.996252 4.191200 0.000000 36 H 8.645945 6.865240 4.864259 3.963097 5.178134 37 H 6.621985 9.745319 9.770929 5.004976 7.557730 38 H 4.582941 11.781756 11.257404 6.905416 8.589102 39 H 2.675684 14.045637 13.147819 9.024896 9.916996 40 H 2.676306 13.175019 11.220761 8.448672 7.758359 41 H 4.595894 10.705885 8.914653 6.105289 5.945910 42 H 11.092651 5.195692 2.573310 4.785259 6.272276 43 H 11.397063 4.810912 3.530612 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591456 2.279717 0.000000 39 H 8.314094 4.705923 2.453799 0.000000 40 H 6.590595 6.321175 4.956566 4.303187 0.000000 41 H 4.194684 4.776298 4.296265 4.955353 2.475340 42 H 2.491786 7.491348 8.824402 10.690131 8.997624 43 H 3.227627 6.971426 8.519009 10.597359 9.609473 41 42 43 41 H 0.000000 42 H 6.657627 0.000000 43 H 7.235360 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8711370949 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 = 2863.8369891514 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000000264 -0.000000109 2 9 -0.000000213 -0.000001654 0.000000060 3 9 -0.000001276 0.000001111 0.000000119 4 8 0.000001098 0.000000644 -0.000000127 5 1 0.000001208 0.000000783 -0.000000103 6 7 0.000000063 0.000002050 -0.000000079 7 7 0.000000866 0.000001470 -0.000000065 8 7 0.000000184 0.000001737 -0.000000095 9 7 0.000000063 -0.000000120 0.000000049 10 7 -0.000000997 -0.000001954 0.000000077 11 6 0.000000662 0.000001615 0.000000029 12 6 -0.000000179 0.000002068 0.000000064 13 6 0.000000256 0.000001715 -0.000000027 14 6 0.000000286 0.000000749 -0.000000097 15 6 -0.000000135 0.000000445 0.000000045 16 6 0.000000003 -0.000000521 0.000000016 17 6 -0.000000594 -0.000000993 -0.000000002 18 6 -0.000001277 -0.000000844 0.000000108 19 6 -0.000001431 -0.000000214 0.000000160 20 6 -0.000001009 0.000000503 0.000000028 21 6 0.000000085 0.000000553 0.000000029 22 6 0.000000388 0.000000064 -0.000000080 23 6 0.000001240 -0.000000703 -0.000000080 24 6 0.000000418 -0.000000618 -0.000000051 25 6 0.000000198 -0.000000872 -0.000000020 26 6 0.000000688 -0.000001232 -0.000000067 27 6 0.000000355 -0.000001506 -0.000000003 28 6 -0.000000426 -0.000001458 0.000000009 29 6 -0.000000902 -0.000001062 0.000000073 30 6 -0.000000622 -0.000000831 0.000000039 31 6 -0.000000744 -0.000001711 0.000000139 32 1 0.000001039 0.000001452 -0.000000117 33 1 -0.000000714 0.000002392 0.000000042 34 1 0.000000595 -0.000000657 -0.000000050 35 1 -0.000001647 -0.000001332 0.000000185 36 1 -0.000000379 0.000000910 0.000000032 37 1 0.000001641 -0.000001046 -0.000000146 38 1 0.000001257 -0.000001290 -0.000000105 39 1 0.000000710 -0.000001782 -0.000000049 40 1 -0.000001501 -0.000001018 0.000000142 41 1 -0.000000949 -0.000000524 0.000000087 42 1 -0.000000313 0.000001906 0.000000011 43 1 0.000000691 0.000002040 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000120 RMS 0.000000030 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= -2.73D-11 DEPred=-6.38D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.26411056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79532 0.20468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 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0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.436516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726899 5.241242 7.313446 2 9 0 -1.081509 8.017136 3.886848 3 9 0 3.942200 9.708339 4.065593 4 8 0 3.113885 5.632789 4.849605 5 1 0 3.282245 5.418405 3.910345 6 7 0 5.206619 7.486691 0.927458 7 7 0 4.349719 6.049028 2.434271 8 7 0 4.957420 7.084190 3.062066 9 7 0 2.067087 7.504725 8.473854 10 7 0 -0.540216 9.410971 15.374009 11 6 0 4.523268 6.339405 1.157395 12 6 0 5.457261 7.928556 2.149215 13 6 0 4.960817 7.154183 4.513316 14 6 0 3.562565 6.916595 5.053944 15 6 0 2.450187 8.030538 4.955510 16 6 0 1.092323 7.559608 4.617143 17 6 0 0.152952 8.435548 4.211261 18 6 0 0.395482 9.854141 4.353752 19 6 0 1.685181 10.264584 4.333204 20 6 0 2.693335 9.394638 4.472582 21 6 0 3.119354 7.537996 6.306968 22 6 0 2.338074 6.871803 7.369176 23 6 0 1.066672 5.465542 8.879419 24 6 0 1.345875 6.720260 9.346061 25 6 0 0.942435 7.281844 10.649993 26 6 0 0.409229 6.470516 11.659526 27 6 0 0.024162 7.012955 12.874873 28 6 0 0.174698 8.386431 13.099340 29 6 0 0.712919 9.206859 12.101895 30 6 0 1.092377 8.653133 10.889268 31 6 0 -0.220588 8.953018 14.357343 32 1 0 4.143946 5.700310 0.373435 33 1 0 5.982947 8.833425 2.414349 34 1 0 0.856075 6.508036 4.713131 35 1 0 -0.443318 10.491815 4.628046 36 1 0 3.765193 8.310287 6.711896 37 1 0 0.508560 4.673570 9.356809 38 1 0 0.300984 5.402532 11.506841 39 1 0 -0.386385 6.377544 13.651137 40 1 0 0.830163 10.270069 12.277941 41 1 0 1.509550 9.282287 10.112293 42 1 0 5.360573 8.120283 4.807256 43 1 0 5.603784 6.364167 4.909186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950719 5.303751 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745875 5.079006 4.343175 0.978015 0.000000 6 N 7.611264 6.969930 4.047514 4.816610 4.108362 7 N 5.598040 5.956649 4.027138 2.744882 1.927688 8 N 5.648624 6.165981 2.987289 2.949658 2.510105 9 N 2.566248 5.587204 5.273019 4.211308 5.162844 10 N 9.354097 11.584069 12.168022 11.763937 12.726641 11 C 6.850007 6.455867 4.488315 4.014732 3.157073 12 C 6.914227 6.766293 3.022506 4.249007 3.759405 13 C 4.685968 6.135704 2.785992 2.416379 2.488795 14 C 3.358843 4.913322 2.985765 1.375219 1.905510 15 C 3.723329 3.689864 2.415176 2.490163 2.933927 16 C 3.612140 2.338420 3.611516 2.802389 3.143258 17 C 4.722759 1.343208 3.999952 4.126750 4.357312 18 C 5.640150 2.402934 3.561391 5.045334 5.310909 19 C 5.841023 3.592329 2.339906 4.874566 5.120046 20 C 5.123983 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871736 3.226643 2.398698 3.203592 22 C 1.742231 5.013177 4.640346 2.912950 3.868764 23 C 1.714200 6.004255 7.031565 4.523102 5.440834 24 C 2.542478 6.113680 6.599459 4.952431 5.915349 25 C 3.988983 7.097685 7.631565 6.409296 7.373599 26 C 4.704868 8.064047 8.979599 7.375092 8.331324 27 C 6.080111 9.111283 10.010970 8.709545 9.670597 28 C 6.765952 9.305076 9.876745 9.180386 10.144144 29 C 6.299485 8.492492 8.675361 8.434117 9.383779 30 C 4.982983 7.359630 7.469772 7.048866 7.997771 31 C 8.196736 10.547432 11.127418 10.608474 11.571650 32 H 7.363193 6.709481 5.453167 4.593656 3.651264 33 H 7.417471 7.262308 2.767079 4.940249 4.603711 34 H 3.020719 2.591208 4.492818 2.425364 2.778140 35 H 6.284086 2.660959 4.490318 6.026020 6.335172 36 H 3.733033 5.617593 2.998133 3.325857 4.055232 37 H 2.445799 6.605166 8.070672 5.293648 6.157278 38 H 4.432134 8.173844 9.336520 7.230783 8.160571 39 H 6.776687 9.925362 11.032384 9.501238 10.452838 40 H 7.123163 8.896102 8.800169 9.049858 9.978377 41 H 4.920450 6.860785 6.531607 6.602168 7.519055 42 H 5.270052 6.508318 2.254721 3.352167 3.524775 43 H 4.698049 6.962085 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149661 0.000000 10 N 15.666264 14.235553 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188461 14.596659 13 C 3.609621 2.432537 1.452941 4.917562 12.381806 14 C 4.478371 2.869664 2.437475 3.778643 11.382376 15 C 4.911100 3.727097 3.281300 3.577987 10.926721 16 C 5.526892 4.202073 4.193240 3.978366 11.036435 17 C 6.101085 5.144514 5.121497 4.764456 11.226704 18 C 6.363281 5.813715 5.491116 5.028843 11.068785 19 C 5.631725 5.336349 4.736903 4.990757 11.295151 20 C 4.746027 4.253402 3.528995 4.469243 11.370894 21 C 5.770481 4.327656 3.756836 2.409101 9.955487 22 C 7.078303 5.392306 5.045521 1.301668 8.877459 23 C 9.190097 7.256637 7.183281 2.307288 7.767124 24 C 9.293312 7.566140 7.257017 1.377054 6.865379 25 C 10.618518 8.979282 8.586956 2.459694 5.389598 26 C 11.799358 10.040440 9.745715 3.737189 4.831678 27 C 13.031616 11.342211 10.983318 4.876919 3.509229 28 C 13.201685 11.689224 11.194513 5.074806 2.595170 29 C 12.166362 10.800980 10.209800 4.230096 3.509806 30 C 10.840906 9.427545 8.869342 2.846599 4.832451 31 C 14.559070 13.095057 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147062 33 H 2.151098 3.228110 2.128630 7.336008 14.520262 34 H 5.849472 4.196360 4.458588 4.074675 11.136920 35 H 7.392355 6.893780 6.575118 5.478602 10.800617 36 H 6.017952 4.873709 4.030630 2.576235 9.735515 37 H 10.051834 8.035416 8.076338 3.350232 7.729787 38 H 11.846195 9.955990 9.789004 4.091130 5.632956 39 H 13.942881 12.180176 11.882089 5.839034 3.491939 40 H 12.479344 11.273965 10.588504 4.862940 3.493083 41 H 10.062489 8.801849 8.150162 2.480938 5.648341 42 H 3.934206 3.308017 2.069228 4.966881 12.171338 43 H 4.155955 2.792346 2.085203 5.149365 12.511766 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645780 4.114388 2.695700 1.577322 0.000000 16 C 5.022961 5.027870 3.891066 2.589664 1.476503 17 C 5.728836 5.713559 4.984847 3.826590 2.448515 18 C 6.293542 5.847176 5.306366 4.376055 2.812374 19 C 5.792023 4.945242 4.520711 3.905518 2.442020 20 C 4.865549 3.897014 3.187911 2.689654 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606416 6.172037 3.887731 2.619482 2.679742 23 C 8.505371 8.404721 6.089230 4.792629 4.887778 24 C 8.791764 8.376041 6.050745 4.834722 4.713095 25 C 10.189208 9.647026 7.336382 6.189851 5.938096 26 C 11.279949 10.865289 8.500157 7.333228 7.179345 27 C 12.569602 12.058052 9.711135 8.584667 8.344901 28 C 12.872856 12.166361 9.906825 8.852483 8.463242 29 C 11.938305 11.099490 8.935583 7.939736 7.447996 30 C 10.575145 9.796211 7.606868 6.570267 6.118885 31 C 14.267928 13.502810 11.268879 10.247561 9.817253 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062012 4.425215 34 H 5.110772 5.455497 4.160089 2.758290 2.217646 35 H 7.345400 6.894326 6.352765 5.386157 3.812805 36 H 5.942351 4.881278 2.756783 2.175372 2.211875 37 H 9.280262 9.329200 7.031035 5.733477 5.866053 38 H 11.216793 10.978759 8.584388 7.387163 7.378714 39 H 13.423849 12.994154 10.615814 9.476103 9.294754 40 H 12.359437 11.379095 9.330619 8.420092 7.826747 41 H 9.896123 8.990418 6.912931 5.949645 5.389256 42 H 4.146575 2.666700 1.086073 2.177740 2.915541 43 H 3.904365 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658809 2.644539 22 C 3.098170 4.146382 4.664846 4.599387 3.857611 23 C 4.748975 5.607808 6.339712 6.639384 6.124054 24 C 4.809517 5.543595 5.970562 6.148667 5.720030 25 C 6.041100 6.588746 6.823380 7.024972 6.759434 26 C 7.158763 7.707378 8.051301 8.348533 8.088250 27 C 8.344452 8.780576 8.989979 9.289359 9.132107 28 C 8.571658 8.888241 8.870638 9.091433 9.043283 29 C 7.673258 7.947993 7.781611 7.900421 7.884398 30 C 6.366737 6.747269 6.681396 6.777180 6.654829 31 C 9.926571 10.166134 10.062972 10.287640 10.314770 32 H 5.547833 6.175635 6.866456 6.523641 5.705729 33 H 5.512995 6.113594 6.001908 4.919452 3.920820 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715360 2.709100 37 H 5.579823 6.384011 7.202894 7.607922 7.135642 38 H 7.262722 7.902315 8.425701 8.775911 8.434515 39 H 9.230217 9.676649 9.956878 10.306520 10.140681 40 H 8.130384 8.300325 7.946994 7.990615 8.072262 41 H 5.773939 6.113878 5.893129 5.864608 5.763706 42 H 4.309113 5.251086 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295530 7.319424 9.048563 9.453968 10.879272 33 H 5.003078 6.456266 8.792583 8.603286 9.779570 34 H 2.953569 3.063205 4.299895 4.663580 5.987701 35 H 4.923054 5.324887 6.754084 6.299643 6.963337 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288250 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953929 6.157758 5.889768 4.632821 3.404748 41 H 4.484921 3.744540 4.035302 2.679158 2.147676 42 H 2.758850 4.154231 6.485965 6.219214 7.372957 43 H 3.082866 4.119965 6.095544 6.159745 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598486 12.713167 11.340810 33 H 11.050926 12.175540 12.169823 11.034546 9.786441 34 H 6.960854 8.219553 8.620971 7.867527 6.542320 35 H 8.144899 8.962765 8.750851 7.671142 6.703880 36 H 6.255101 7.325343 7.327816 6.258778 4.971109 37 H 2.922566 4.252545 5.282362 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736010 9.783802 8.717402 7.449315 43 H 8.518322 9.747065 10.032106 9.150766 7.832850 31 32 33 34 35 31 C 0.000000 32 H 15.005964 0.000000 33 H 13.458576 4.166973 0.000000 34 H 10.007396 5.504133 6.080843 0.000000 35 H 9.852752 7.880560 6.996255 4.191200 0.000000 36 H 8.645948 6.865240 4.864260 3.963097 5.178132 37 H 6.621984 9.745318 9.770929 5.004975 7.557727 38 H 4.582941 11.781755 11.257404 6.905415 8.589098 39 H 2.675684 14.045637 13.147820 9.024893 9.916988 40 H 2.676307 13.175019 11.220765 8.448663 7.758338 41 H 4.595894 10.705885 8.914657 6.105281 5.945891 42 H 11.092654 5.195692 2.573310 4.785259 6.272274 43 H 11.397067 4.810912 3.530611 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591455 2.279718 0.000000 39 H 8.314094 4.705923 2.453799 0.000000 40 H 6.590599 6.321174 4.956566 4.303187 0.000000 41 H 4.194688 4.776297 4.296265 4.955353 2.475340 42 H 2.491785 7.491347 8.824401 10.690131 8.997629 43 H 3.227626 6.971426 8.519007 10.597359 9.609479 41 42 43 41 H 0.000000 42 H 6.657631 0.000000 43 H 7.235365 1.775805 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): 0.3258593 0.0643687 0.0619615 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 2863.8712416265 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 = 2863.8370936810 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.66D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3451 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1767 1274. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001285 -0.000000272 -0.000000107 2 9 -0.000000151 -0.000001648 0.000000028 3 9 -0.000001279 0.000001108 0.000000184 4 8 0.000001102 0.000000647 -0.000000116 5 1 0.000001218 0.000000779 -0.000000097 6 7 0.000000056 0.000002034 -0.000000066 7 7 0.000000900 0.000001483 -0.000000089 8 7 0.000000194 0.000001717 -0.000000086 9 7 0.000000001 -0.000000087 0.000000065 10 7 -0.000000962 -0.000001964 0.000000103 11 6 0.000000658 0.000001571 0.000000008 12 6 -0.000000203 0.000002122 0.000000090 13 6 0.000000252 0.000001714 -0.000000052 14 6 0.000000349 0.000000765 -0.000000085 15 6 -0.000000160 0.000000466 0.000000039 16 6 0.000000006 -0.000000542 0.000000040 17 6 -0.000000691 -0.000000951 -0.000000002 18 6 -0.000001222 -0.000000878 0.000000111 19 6 -0.000001412 -0.000000274 0.000000149 20 6 -0.000001045 0.000000560 0.000000011 21 6 0.000000093 0.000000541 0.000000036 22 6 0.000000381 0.000000040 -0.000000114 23 6 0.000001194 -0.000000659 -0.000000111 24 6 0.000000488 -0.000000665 -0.000000003 25 6 0.000000185 -0.000000870 -0.000000035 26 6 0.000000623 -0.000001202 -0.000000079 27 6 0.000000316 -0.000001527 -0.000000036 28 6 -0.000000411 -0.000001454 0.000000030 29 6 -0.000000841 -0.000001076 0.000000083 30 6 -0.000000577 -0.000000843 0.000000059 31 6 -0.000000766 -0.000001701 0.000000109 32 1 0.000001047 0.000001447 -0.000000121 33 1 -0.000000717 0.000002400 0.000000039 34 1 0.000000590 -0.000000669 -0.000000045 35 1 -0.000001664 -0.000001320 0.000000142 36 1 -0.000000383 0.000000914 0.000000026 37 1 0.000001650 -0.000001042 -0.000000153 38 1 0.000001213 -0.000001281 -0.000000114 39 1 0.000000679 -0.000001773 -0.000000058 40 1 -0.000001453 -0.000001024 0.000000164 41 1 -0.000000917 -0.000000531 0.000000106 42 1 -0.000000307 0.000001907 0.000000017 43 1 0.000000679 0.000002037 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 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 0.000000203 RMS 0.000000049 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= 4.05D-11 DEPred=-3.44D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.26847069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39829 0.60171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 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 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.343600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726894 5.241244 7.313445 2 9 0 -1.081508 8.017133 3.886837 3 9 0 3.942200 9.708340 4.065596 4 8 0 3.113885 5.632790 4.849606 5 1 0 3.282247 5.418405 3.910347 6 7 0 5.206620 7.486692 0.927460 7 7 0 4.349723 6.049027 2.434274 8 7 0 4.957421 7.084191 3.062069 9 7 0 2.067083 7.504727 8.473854 10 7 0 -0.540206 9.410968 15.374015 11 6 0 4.523272 6.339403 1.157398 12 6 0 5.457260 7.928557 2.149218 13 6 0 4.960816 7.154184 4.513319 14 6 0 3.562564 6.916596 5.053945 15 6 0 2.450185 8.030539 4.955509 16 6 0 1.092322 7.559608 4.617140 17 6 0 0.152952 8.435546 4.211253 18 6 0 0.395481 9.854139 4.353742 19 6 0 1.685179 10.264583 4.333197 20 6 0 2.693334 9.394639 4.472580 21 6 0 3.119351 7.537998 6.306968 22 6 0 2.338070 6.871805 7.369175 23 6 0 1.066668 5.465544 8.879418 24 6 0 1.345871 6.720261 9.346061 25 6 0 0.942433 7.281844 10.649993 26 6 0 0.409227 6.470516 11.659526 27 6 0 0.024163 7.012954 12.874874 28 6 0 0.174702 8.386430 13.099343 29 6 0 0.712924 9.206857 12.101899 30 6 0 1.092379 8.653133 10.889270 31 6 0 -0.220580 8.953016 14.357348 32 1 0 4.143953 5.700307 0.373438 33 1 0 5.982943 8.833429 2.414351 34 1 0 0.856074 6.508035 4.713128 35 1 0 -0.443321 10.491814 4.628032 36 1 0 3.765188 8.310289 6.711896 37 1 0 0.508555 4.673572 9.356807 38 1 0 0.300979 5.402533 11.506840 39 1 0 -0.386384 6.377543 13.651139 40 1 0 0.830171 10.270068 12.277946 41 1 0 1.509552 9.282287 10.112296 42 1 0 5.360571 8.120284 4.807258 43 1 0 5.603783 6.364169 4.909190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950718 5.303752 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745876 5.079005 4.343177 0.978015 0.000000 6 N 7.611263 6.969924 4.047515 4.816609 4.108362 7 N 5.598041 5.956648 4.027141 2.744882 1.927688 8 N 5.648624 6.165979 2.987290 2.949658 2.510105 9 N 2.566248 5.587210 5.273017 4.211308 5.162844 10 N 9.354097 11.584086 12.168021 11.763937 12.726641 11 C 6.850007 6.455863 4.488318 4.014732 3.157073 12 C 6.914226 6.766288 3.022505 4.249006 3.759404 13 C 4.685968 6.135702 2.785991 2.416379 2.488795 14 C 3.358843 4.913321 2.985765 1.375219 1.905510 15 C 3.723328 3.689864 2.415175 2.490163 2.933928 16 C 3.612140 2.338420 3.611517 2.802389 3.143259 17 C 4.722759 1.343208 3.999952 4.126749 4.357312 18 C 5.640151 2.402934 3.561391 5.045334 5.310909 19 C 5.841023 3.592329 2.339906 4.874566 5.120046 20 C 5.123983 4.060794 1.350449 3.804013 4.058739 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004259 7.031563 4.523102 5.440835 24 C 2.542478 6.113687 6.599458 4.952431 5.915350 25 C 3.988983 7.097695 7.631564 6.409296 7.373600 26 C 4.704868 8.064057 8.979598 7.375092 8.331324 27 C 6.080111 9.111295 10.010969 8.709545 9.670597 28 C 6.765952 9.305091 9.876744 9.180386 10.144144 29 C 6.299486 8.492507 8.675360 8.434117 9.383780 30 C 4.982983 7.359644 7.469771 7.048866 7.997772 31 C 8.196736 10.547449 11.127417 10.608474 11.571651 32 H 7.363193 6.709478 5.453171 4.593656 3.651264 33 H 7.417470 7.262301 2.767076 4.940248 4.603710 34 H 3.020717 2.591208 4.492819 2.425363 2.778140 35 H 6.284087 2.660958 4.490318 6.026020 6.335172 36 H 3.733034 5.617595 2.998130 3.325857 4.055232 37 H 2.445799 6.605171 8.070671 5.293648 6.157278 38 H 4.432134 8.173852 9.336518 7.230783 8.160571 39 H 6.776687 9.925373 11.032383 9.501238 10.452838 40 H 7.123163 8.896119 8.800168 9.049858 9.978378 41 H 4.920450 6.860798 6.531606 6.602168 7.519056 42 H 5.270052 6.508318 2.254719 3.352167 3.524774 43 H 4.698050 6.962084 3.828314 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149661 0.000000 10 N 15.666263 14.235553 13.682903 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400829 12 C 1.323162 2.200120 1.340183 7.188460 14.596657 13 C 3.609621 2.432537 1.452941 4.917562 12.381803 14 C 4.478371 2.869664 2.437475 3.778643 11.382375 15 C 4.911098 3.727099 3.281300 3.577988 10.926724 16 C 5.526889 4.202073 4.193240 3.978369 11.036442 17 C 6.101080 5.144513 5.121495 4.764461 11.226717 18 C 6.363276 5.813714 5.491114 5.028849 11.068800 19 C 5.631721 5.336349 4.736901 4.990762 11.295161 20 C 4.746025 4.253403 3.528995 4.469245 11.370898 21 C 5.770480 4.327657 3.756836 2.409101 9.955487 22 C 7.078302 5.392307 5.045521 1.301668 8.877459 23 C 9.190097 7.256638 7.183281 2.307288 7.767124 24 C 9.293311 7.566141 7.257017 1.377054 6.865379 25 C 10.618517 8.979283 8.586955 2.459694 5.389598 26 C 11.799358 10.040441 9.745714 3.737189 4.831678 27 C 13.031615 11.342212 10.983317 4.876919 3.509229 28 C 13.201684 11.689224 11.194512 5.074806 2.595170 29 C 12.166362 10.800981 10.209799 4.230095 3.509806 30 C 10.840905 9.427546 8.869341 2.846598 4.832451 31 C 14.559069 13.095057 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147064 33 H 2.151098 3.228110 2.128630 7.336006 14.520259 34 H 5.849470 4.196362 4.458587 4.074677 11.136927 35 H 7.392349 6.893780 6.575116 5.478610 10.800638 36 H 6.017952 4.873710 4.030630 2.576235 9.735513 37 H 10.051833 8.035417 8.076338 3.350232 7.729788 38 H 11.846194 9.955990 9.789003 4.091130 5.632956 39 H 13.942880 12.180176 11.882088 5.839034 3.491939 40 H 12.479344 11.273966 10.588503 4.862939 3.493083 41 H 10.062489 8.801851 8.150162 2.480938 5.648341 42 H 3.934206 3.308017 2.069228 4.966880 12.171335 43 H 4.155955 2.792345 2.085203 5.149364 12.511761 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645781 4.114386 2.695701 1.577322 0.000000 16 C 5.022960 5.027867 3.891066 2.589663 1.476503 17 C 5.728834 5.713555 4.984846 3.826590 2.448515 18 C 6.293540 5.847170 5.306365 4.376055 2.812374 19 C 5.792021 4.945238 4.520711 3.905518 2.442020 20 C 4.865550 3.897011 3.187911 2.689654 1.467348 21 C 5.470439 4.785942 2.599132 1.467190 1.586450 22 C 6.606416 6.172036 3.887731 2.619482 2.679742 23 C 8.505371 8.404720 6.089230 4.792629 4.887778 24 C 8.791765 8.376040 6.050745 4.834722 4.713097 25 C 10.189208 9.647025 7.336380 6.189851 5.938098 26 C 11.279949 10.865288 8.500156 7.333228 7.179347 27 C 12.569602 12.058050 9.711133 8.584667 8.344903 28 C 12.872856 12.166360 9.906823 8.852483 8.463245 29 C 11.938306 11.099488 8.935581 7.939736 7.447999 30 C 10.575146 9.796209 7.606866 6.570266 6.118887 31 C 14.267928 13.502808 11.268877 10.247561 9.817256 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875808 4.062011 4.425211 34 H 5.110772 5.455495 4.160089 2.758290 2.217646 35 H 7.345397 6.894321 6.352765 5.386158 3.812806 36 H 5.942351 4.881277 2.756782 2.175371 2.211875 37 H 9.280262 9.329199 7.031035 5.733477 5.866053 38 H 11.216792 10.978758 8.584387 7.387163 7.378715 39 H 13.423849 12.994153 10.615813 9.476102 9.294756 40 H 12.359438 11.379093 9.330616 8.420091 7.826750 41 H 9.896124 8.990417 6.912930 5.949645 5.389259 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175882 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741275 4.074196 3.658810 2.644539 22 C 3.098171 4.146384 4.664848 4.599389 3.857611 23 C 4.748976 5.607812 6.339716 6.639387 6.124054 24 C 4.809520 5.543601 5.970568 6.148671 5.720032 25 C 6.041105 6.588755 6.823389 7.024978 6.759437 26 C 7.158767 7.707386 8.051309 8.348539 8.088252 27 C 8.344458 8.780586 8.989989 9.289366 9.132110 28 C 8.571665 8.888253 8.870652 9.091442 9.043286 29 C 7.673265 7.948005 7.781625 7.900430 7.884401 30 C 6.366743 6.747280 6.681408 6.777188 6.654833 31 C 9.926578 10.166147 10.062986 10.287649 10.314774 32 H 5.547833 6.175633 6.866454 6.523640 5.705730 33 H 5.512991 6.113588 6.001901 4.919446 3.920816 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395129 4.393096 3.715362 2.709100 37 H 5.579824 6.384014 7.202897 7.607925 7.135643 38 H 7.262725 7.902321 8.425707 8.775916 8.434517 39 H 9.230222 9.676658 9.956888 10.306527 10.140683 40 H 8.130392 8.300339 7.947010 7.990626 8.072266 41 H 5.773946 6.113890 5.893142 5.864618 5.763710 42 H 4.309113 5.251086 5.278641 4.281502 2.974919 43 H 4.676286 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486312 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295530 7.319424 9.048563 9.453969 10.879273 33 H 5.003076 6.456264 8.792582 8.603285 9.779568 34 H 2.953569 3.063205 4.299896 4.663583 5.987705 35 H 4.923056 5.324891 6.754090 6.299652 6.963349 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288250 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953929 6.157757 5.889768 4.632821 3.404748 41 H 4.484921 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372956 43 H 3.082866 4.119965 6.095544 6.159743 7.451653 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228062 13.598488 12.713169 11.340812 33 H 11.050924 12.175538 12.169820 11.034543 9.786438 34 H 6.960857 8.219557 8.620977 7.867533 6.542325 35 H 8.144911 8.962779 8.750869 7.671160 6.703896 36 H 6.255100 7.325342 7.327814 6.258776 4.971107 37 H 2.922566 4.252545 5.282362 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736008 9.783800 8.717399 7.449313 43 H 8.518319 9.747062 10.032102 9.150762 7.832847 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007402 5.504133 6.080840 0.000000 35 H 9.852771 7.880558 6.996248 4.191200 0.000000 36 H 8.645946 6.865241 4.864258 3.963097 5.178136 37 H 6.621985 9.745318 9.770928 5.004976 7.557733 38 H 4.582941 11.781755 11.257402 6.905417 8.589107 39 H 2.675684 14.045638 13.147817 9.024897 9.917001 40 H 2.676306 13.175021 11.220762 8.448670 7.758359 41 H 4.595894 10.705887 8.914654 6.105286 5.945908 42 H 11.092651 5.195692 2.573310 4.785259 6.272275 43 H 11.397062 4.810911 3.530613 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591455 2.279718 0.000000 39 H 8.314093 4.705923 2.453799 0.000000 40 H 6.590597 6.321175 4.956566 4.303187 0.000000 41 H 4.194686 4.776297 4.296265 4.955353 2.475340 42 H 2.491785 7.491347 8.824400 10.690129 8.997626 43 H 3.227626 6.971425 8.519006 10.597356 9.609474 41 42 43 41 H 0.000000 42 H 6.657629 0.000000 43 H 7.235362 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8710740132 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 = 2863.8369260716 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 3036. 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 4.00D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2031 763. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001304 -0.000000301 -0.000000089 2 9 -0.000000172 -0.000001611 0.000000115 3 9 -0.000001274 0.000001083 0.000000034 4 8 0.000001100 0.000000623 -0.000000121 5 1 0.000001189 0.000000801 -0.000000099 6 7 0.000000086 0.000002036 -0.000000103 7 7 0.000000801 0.000001583 -0.000000075 8 7 0.000000201 0.000001686 -0.000000101 9 7 -0.000000006 -0.000000079 0.000000097 10 7 -0.000001054 -0.000001965 -0.000000026 11 6 0.000000573 0.000001589 0.000000013 12 6 -0.000000093 0.000002043 0.000000145 13 6 0.000000287 0.000001703 -0.000000062 14 6 0.000000335 0.000000785 -0.000000138 15 6 -0.000000116 0.000000355 0.000000020 16 6 0.000000014 -0.000000539 -0.000000033 17 6 -0.000000698 -0.000001013 -0.000000017 18 6 -0.000001204 -0.000000788 0.000000201 19 6 -0.000001481 -0.000000249 0.000000190 20 6 -0.000001005 0.000000581 0.000000013 21 6 0.000000069 0.000000566 0.000000038 22 6 0.000000412 0.000000016 -0.000000085 23 6 0.000001240 -0.000000658 -0.000000089 24 6 0.000000465 -0.000000652 -0.000000032 25 6 0.000000213 -0.000000883 -0.000000005 26 6 0.000000729 -0.000001208 -0.000000098 27 6 0.000000338 -0.000001657 -0.000000062 28 6 -0.000000411 -0.000001481 -0.000000068 29 6 -0.000000870 -0.000000991 -0.000000037 30 6 -0.000000600 -0.000000879 0.000000025 31 6 -0.000000783 -0.000001602 0.000000421 32 1 0.000001017 0.000001466 -0.000000127 33 1 -0.000000688 0.000002379 0.000000034 34 1 0.000000593 -0.000000656 -0.000000057 35 1 -0.000001644 -0.000001340 0.000000209 36 1 -0.000000375 0.000000921 0.000000038 37 1 0.000001649 -0.000001036 -0.000000161 38 1 0.000001259 -0.000001273 -0.000000089 39 1 0.000000687 -0.000001777 -0.000000024 40 1 -0.000001513 -0.000001000 0.000000156 41 1 -0.000000945 -0.000000525 0.000000103 42 1 -0.000000310 0.000001907 0.000000019 43 1 0.000000682 0.000002041 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000379 RMS 0.000000095 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= -3.23D-11 DEPred=-4.34D-12 R= 7.43D+00 Trust test= 7.43D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.46413771D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38397 0.61603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 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 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.511040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726904 5.241241 7.313448 2 9 0 -1.081512 8.017128 3.886856 3 9 0 3.942195 9.708337 4.065586 4 8 0 3.113890 5.632787 4.849606 5 1 0 3.282245 5.418406 3.910345 6 7 0 5.206622 7.486694 0.927456 7 7 0 4.349711 6.049037 2.434268 8 7 0 4.957420 7.084194 3.062064 9 7 0 2.067090 7.504724 8.473855 10 7 0 -0.540225 9.410977 15.374004 11 6 0 4.523262 6.339413 1.157393 12 6 0 5.457267 7.928556 2.149214 13 6 0 4.960818 7.154185 4.513314 14 6 0 3.562567 6.916595 5.053944 15 6 0 2.450187 8.030535 4.955511 16 6 0 1.092323 7.559604 4.617146 17 6 0 0.152950 8.435542 4.211267 18 6 0 0.395478 9.854135 4.353757 19 6 0 1.685176 10.264579 4.333205 20 6 0 2.693332 9.394636 4.472581 21 6 0 3.119356 7.537996 6.306969 22 6 0 2.338078 6.871802 7.369177 23 6 0 1.066677 5.465541 8.879420 24 6 0 1.345879 6.720258 9.346062 25 6 0 0.942437 7.281844 10.649993 26 6 0 0.409220 6.470519 11.659522 27 6 0 0.024150 7.012959 12.874868 28 6 0 0.174696 8.386434 13.099338 29 6 0 0.712929 9.206858 12.101897 30 6 0 1.092389 8.653132 10.889271 31 6 0 -0.220594 8.953022 14.357339 32 1 0 4.143935 5.700322 0.373432 33 1 0 5.982960 8.833421 2.414349 34 1 0 0.856077 6.508030 4.713134 35 1 0 -0.443322 10.491808 4.628055 36 1 0 3.765194 8.310288 6.711896 37 1 0 0.508566 4.673568 9.356810 38 1 0 0.300966 5.402536 11.506835 39 1 0 -0.386407 6.377550 13.651129 40 1 0 0.830180 10.270068 12.277945 41 1 0 1.509571 9.282283 10.112300 42 1 0 5.360572 8.120285 4.807254 43 1 0 5.603787 6.364170 4.909183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228219 0.000000 3 F 5.950720 5.303750 0.000000 4 O 2.854392 4.920707 4.232125 0.000000 5 H 3.745875 5.079003 4.343172 0.978015 0.000000 6 N 7.611267 6.969938 4.047509 4.816613 4.108366 7 N 5.598039 5.956641 4.027126 2.744881 1.927688 8 N 5.648625 6.165982 2.987284 2.949659 2.510107 9 N 2.566248 5.587201 5.273023 4.211308 5.162843 10 N 9.354098 11.584057 12.168025 11.763937 12.726640 11 C 6.850008 6.455864 4.488304 4.014734 3.157075 12 C 6.914230 6.766304 3.022507 4.249010 3.759409 13 C 4.685968 6.135705 2.785992 2.416379 2.488797 14 C 3.358843 4.913322 2.985765 1.375219 1.905510 15 C 3.723328 3.689864 2.415176 2.490163 2.933924 16 C 3.612138 2.338420 3.611516 2.802390 3.143255 17 C 4.722755 1.343208 3.999951 4.126751 4.357309 18 C 5.640147 2.402934 3.561390 5.045335 5.310906 19 C 5.841020 3.592329 2.339906 4.874565 5.120042 20 C 5.123983 4.060794 1.350449 3.804013 4.058735 21 C 2.868276 4.871735 3.226646 2.398699 3.203591 22 C 1.742231 5.013175 4.640349 2.912950 3.868763 23 C 1.714200 6.004249 7.031566 4.523102 5.440834 24 C 2.542478 6.113675 6.599462 4.952431 5.915349 25 C 3.988983 7.097678 7.631568 6.409297 7.373598 26 C 4.704868 8.064032 8.979602 7.375093 8.331324 27 C 6.080111 9.111267 10.010973 8.709546 9.670597 28 C 6.765953 9.305066 9.876748 9.180387 10.144143 29 C 6.299486 8.492489 8.675364 8.434117 9.383777 30 C 4.982983 7.359630 7.469775 7.048865 7.997770 31 C 8.196736 10.547421 11.127421 10.608475 11.571650 32 H 7.363193 6.709473 5.453154 4.593657 3.651266 33 H 7.417475 7.262325 2.767089 4.940253 4.603715 34 H 3.020717 2.591208 4.492817 2.425364 2.778136 35 H 6.284081 2.660959 4.490318 6.026020 6.335168 36 H 3.733034 5.617592 2.998137 3.325858 4.055232 37 H 2.445799 6.605159 8.070673 5.293647 6.157277 38 H 4.432134 8.173824 9.336523 7.230785 8.160572 39 H 6.776687 9.925342 11.032388 9.501239 10.452838 40 H 7.123163 8.896104 8.800172 9.049857 9.978375 41 H 4.920450 6.860792 6.531610 6.602167 7.519053 42 H 5.270052 6.508319 2.254723 3.352167 3.524776 43 H 4.698050 6.962086 3.828316 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618610 6.149661 0.000000 10 N 15.666265 14.235550 13.682905 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596662 13 C 3.609621 2.432537 1.452941 4.917563 12.381808 14 C 4.478373 2.869660 2.437475 3.778643 11.382377 15 C 4.911102 3.727089 3.281298 3.577987 10.926719 16 C 5.526897 4.202064 4.193241 3.978365 11.036430 17 C 6.101092 5.144505 5.121498 4.764453 11.226695 18 C 6.363287 5.813705 5.491116 5.028839 11.068775 19 C 5.631727 5.336338 4.736901 4.990755 11.295145 20 C 4.746027 4.253391 3.528993 4.469244 11.370892 21 C 5.770482 4.327653 3.756836 2.409101 9.955487 22 C 7.078305 5.392303 5.045521 1.301668 8.877460 23 C 9.190100 7.256636 7.183282 2.307288 7.767124 24 C 9.293314 7.566138 7.257018 1.377054 6.865380 25 C 10.618520 8.979280 8.586956 2.459694 5.389599 26 C 11.799361 10.040440 9.745717 3.737190 4.831678 27 C 13.031619 11.342210 10.983320 4.876920 3.509230 28 C 13.201686 11.689221 11.194514 5.074806 2.595170 29 C 12.166363 10.800975 10.209798 4.230095 3.509807 30 C 10.840906 9.427541 8.869340 2.846597 4.832452 31 C 14.559071 13.095054 12.565333 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147058 33 H 2.151098 3.228110 2.128630 7.336013 14.520268 34 H 5.849477 4.196353 4.458588 4.074675 11.136916 35 H 7.392361 6.893771 6.575118 5.478597 10.800603 36 H 6.017953 4.873706 4.030630 2.576235 9.735516 37 H 10.051837 8.035415 8.076338 3.350232 7.729788 38 H 11.846199 9.955992 9.789008 4.091132 5.632956 39 H 13.942884 12.180176 11.882092 5.839035 3.491939 40 H 12.479343 11.273960 10.588501 4.862938 3.493083 41 H 10.062489 8.801843 8.150158 2.480936 5.648341 42 H 3.934205 3.308017 2.069228 4.966881 12.171339 43 H 4.155954 2.792350 2.085203 5.149366 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612673 1.517839 0.000000 15 C 4.645776 4.114393 2.695700 1.577322 0.000000 16 C 5.022957 5.027877 3.891067 2.589664 1.476503 17 C 5.728833 5.713569 4.984848 3.826590 2.448515 18 C 6.293537 5.847185 5.306366 4.376055 2.812374 19 C 5.792015 4.945249 4.520711 3.905517 2.442019 20 C 4.865542 3.897019 3.187910 2.689654 1.467348 21 C 5.470437 4.785947 2.599132 1.467190 1.586449 22 C 6.606416 6.172040 3.887732 2.619482 2.679742 23 C 8.505371 8.404724 6.089231 4.792629 4.887777 24 C 8.791764 8.376044 6.050746 4.834722 4.713095 25 C 10.189207 9.647029 7.336382 6.189851 5.938095 26 C 11.279949 10.865294 8.500161 7.333230 7.179343 27 C 12.569601 12.058056 9.711138 8.584669 8.344898 28 C 12.872854 12.166364 9.906826 8.852484 8.463241 29 C 11.938302 11.099491 8.935582 7.939735 7.447996 30 C 10.575142 9.796212 7.606866 6.570266 6.118885 31 C 14.267926 13.502813 11.268881 10.247562 9.817252 32 H 1.080241 3.137399 4.463143 4.870780 5.412405 33 H 3.151307 1.079551 2.875807 4.062017 4.425225 34 H 5.110770 5.455504 4.160089 2.758290 2.217646 35 H 7.345395 6.894336 6.352765 5.386156 3.812805 36 H 5.942350 4.881280 2.756783 2.175372 2.211875 37 H 9.280262 9.329203 7.031036 5.733477 5.866051 38 H 11.216794 10.978765 8.584394 7.387166 7.378711 39 H 13.423850 12.994160 10.615820 9.476105 9.294751 40 H 12.359433 11.379095 9.330615 8.420090 7.826747 41 H 9.896119 8.990418 6.912926 5.949642 5.389258 42 H 4.146575 2.666699 1.086073 2.177739 2.915541 43 H 3.904367 3.175878 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639096 3.741273 4.074193 3.658807 2.644539 22 C 3.098169 4.146380 4.664843 4.599385 3.857611 23 C 4.748972 5.607804 6.339708 6.639381 6.124053 24 C 4.809515 5.543591 5.970557 6.148664 5.720030 25 C 6.041097 6.588741 6.823374 7.024968 6.759434 26 C 7.158757 7.707367 8.051289 8.348526 8.088248 27 C 8.344446 8.780564 8.989966 9.289351 9.132105 28 C 8.571654 8.888233 8.870630 9.091428 9.043281 29 C 7.673258 7.947991 7.781608 7.900419 7.884398 30 C 6.366738 6.747269 6.681395 6.777179 6.654830 31 C 9.926567 10.166126 10.062962 10.287634 10.314768 32 H 5.547826 6.175626 6.866446 6.523630 5.705718 33 H 5.513008 6.113611 6.001926 4.919468 3.920833 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715359 2.709101 37 H 5.579819 6.384005 7.202888 7.607918 7.135642 38 H 7.262713 7.902300 8.425686 8.775903 8.434513 39 H 9.230208 9.676634 9.956863 10.306510 10.140678 40 H 8.130385 8.300327 7.946994 7.990616 8.072263 41 H 5.773944 6.113884 5.893134 5.864612 5.763709 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676286 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492857 5.521978 4.950449 3.765426 2.422061 30 C 5.133188 4.137141 3.768407 2.486312 1.400060 31 C 8.829838 7.727399 6.620211 5.705433 4.229645 32 H 6.295527 7.319422 9.048562 9.453966 10.879270 33 H 5.003083 6.456271 8.792588 8.603292 9.779575 34 H 2.953569 3.063205 4.299893 4.663579 5.987699 35 H 4.923051 5.324883 6.754078 6.299637 6.963328 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288253 4.840329 2.737442 2.738097 2.162744 39 H 8.220323 6.865131 5.070741 4.653156 3.404466 40 H 6.953927 6.157757 5.889769 4.632821 3.404748 41 H 4.484918 3.744538 4.035303 2.679158 2.147676 42 H 2.758850 4.154231 6.485965 6.219214 7.372957 43 H 3.082867 4.119965 6.095546 6.159746 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912898 13.228059 13.598483 12.713162 11.340807 33 H 11.050933 12.175547 12.169828 11.034549 9.786445 34 H 6.960848 8.219547 8.620968 7.867527 6.542322 35 H 8.144884 8.962748 8.750839 7.671137 6.703877 36 H 6.255104 7.325346 7.327816 6.258776 4.971106 37 H 2.922565 4.252544 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736014 9.783803 8.717399 7.449312 43 H 8.518328 9.747071 10.032109 9.150765 7.832848 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007392 5.504127 6.080854 0.000000 35 H 9.852738 7.880551 6.996273 4.191200 0.000000 36 H 8.645948 6.865238 4.864264 3.963097 5.178130 37 H 6.621985 9.745318 9.770933 5.004972 7.557720 38 H 4.582941 11.781755 11.257412 6.905406 8.589079 39 H 2.675684 14.045635 13.147827 9.024885 9.916967 40 H 2.676307 13.175013 11.220767 8.448666 7.758337 41 H 4.595894 10.705880 8.914659 6.105286 5.945897 42 H 11.092655 5.195692 2.573310 4.785259 6.272274 43 H 11.397071 4.810915 3.530605 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591460 2.279715 0.000000 39 H 8.314098 4.705922 2.453799 0.000000 40 H 6.590595 6.321176 4.956566 4.303187 0.000000 41 H 4.194682 4.776299 4.296265 4.955353 2.475340 42 H 2.491785 7.491348 8.824407 10.690137 8.997624 43 H 3.227627 6.971427 8.519018 10.597368 9.609475 41 42 43 41 H 0.000000 42 H 6.657624 0.000000 43 H 7.235359 1.775806 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): 0.3258595 0.0643688 0.0619615 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 2863.8714418320 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 = 2863.8372938813 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000018 -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 3.55D-15 for 286. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1223 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2055 1752. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001383 -0.000000217 -0.000000131 2 9 -0.000000393 -0.000001701 -0.000000007 3 9 -0.000001034 0.000001195 0.000000076 4 8 0.000001078 0.000000689 -0.000000048 5 1 0.000001223 0.000000717 -0.000000213 6 7 0.000000016 0.000002002 0.000000074 7 7 0.000000831 0.000001326 -0.000000059 8 7 0.000000338 0.000001862 -0.000000023 9 7 0.000000094 -0.000000219 -0.000000232 10 7 -0.000000983 -0.000001951 0.000000142 11 6 0.000000730 0.000001660 -0.000000152 12 6 -0.000000259 0.000002132 -0.000000059 13 6 0.000000177 0.000001662 0.000000028 14 6 0.000000334 0.000001026 0.000000031 15 6 -0.000000501 0.000000123 -0.000000013 16 6 0.000000057 -0.000000460 0.000000025 17 6 -0.000000138 -0.000000918 0.000000124 18 6 -0.000001416 -0.000000968 0.000000139 19 6 -0.000001707 0.000000093 0.000000087 20 6 -0.000000989 0.000000218 0.000000189 21 6 0.000000101 0.000000434 0.000000067 22 6 0.000000338 0.000000247 0.000000013 23 6 0.000001103 -0.000000834 -0.000000117 24 6 0.000000577 -0.000000468 -0.000000095 25 6 0.000000142 -0.000000908 0.000000041 26 6 0.000000612 -0.000001263 0.000000034 27 6 0.000000368 -0.000001389 -0.000000003 28 6 -0.000000424 -0.000001411 0.000000089 29 6 -0.000000967 -0.000001149 0.000000188 30 6 -0.000000608 -0.000000695 0.000000083 31 6 -0.000000689 -0.000001801 -0.000000134 32 1 0.000001058 0.000001450 -0.000000084 33 1 -0.000000735 0.000002353 0.000000036 34 1 0.000000618 -0.000000500 -0.000000055 35 1 -0.000001567 -0.000001353 0.000000144 36 1 -0.000000378 0.000000865 -0.000000019 37 1 0.000001625 -0.000001096 -0.000000105 38 1 0.000001272 -0.000001304 -0.000000110 39 1 0.000000730 -0.000001789 -0.000000065 40 1 -0.000001483 -0.000001045 0.000000121 41 1 -0.000000936 -0.000000534 0.000000070 42 1 -0.000000294 0.000001891 0.000000003 43 1 0.000000695 0.000002028 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 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 0.000000243 RMS 0.000000053 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= 2.00D-11 DEPred=-1.51D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.50462289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.344130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726908 5.241236 7.313449 2 9 0 -1.081507 8.017162 3.886867 3 9 0 3.942213 9.708338 4.065603 4 8 0 3.113878 5.632788 4.849598 5 1 0 3.282240 5.418404 3.910339 6 7 0 5.206607 7.486687 0.927452 7 7 0 4.349720 6.049018 2.434267 8 7 0 4.957417 7.084183 3.062061 9 7 0 2.067088 7.504723 8.473852 10 7 0 -0.540234 9.410975 15.373998 11 6 0 4.523263 6.339396 1.157391 12 6 0 5.457250 7.928552 2.149209 13 6 0 4.960817 7.154174 4.513311 14 6 0 3.562566 6.916591 5.053941 15 6 0 2.450193 8.030541 4.955516 16 6 0 1.092326 7.559620 4.617153 17 6 0 0.152959 8.435566 4.211277 18 6 0 0.395497 9.854157 4.353771 19 6 0 1.685197 10.264594 4.333220 20 6 0 2.693347 9.394642 4.472593 21 6 0 3.119363 7.537989 6.306970 22 6 0 2.338079 6.871798 7.369176 23 6 0 1.066678 5.465538 8.879420 24 6 0 1.345877 6.720257 9.346059 25 6 0 0.942433 7.281843 10.649989 26 6 0 0.409255 6.470511 11.659534 27 6 0 0.024183 7.012950 12.874878 28 6 0 0.174688 8.386432 13.099332 29 6 0 0.712882 9.206864 12.101877 30 6 0 1.092344 8.653138 10.889252 31 6 0 -0.220602 8.953020 14.357334 32 1 0 4.143944 5.700300 0.373431 33 1 0 5.982931 8.833425 2.414342 34 1 0 0.856072 6.508049 4.713139 35 1 0 -0.443300 10.491835 4.628069 36 1 0 3.765208 8.310274 6.711898 37 1 0 0.508565 4.673566 9.356810 38 1 0 0.301036 5.402522 11.506859 39 1 0 -0.386342 6.377536 13.651152 40 1 0 0.830102 10.270079 12.277913 41 1 0 1.509497 9.282295 10.112269 42 1 0 5.360577 8.120272 4.807251 43 1 0 5.603782 6.364155 4.909178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228233 0.000000 3 F 5.950721 5.303752 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745878 5.079013 4.343179 0.978015 0.000000 6 N 7.611262 6.969930 4.047520 4.816606 4.108357 7 N 5.598042 5.956666 4.027151 2.744882 1.927687 8 N 5.648623 6.165984 2.987294 2.949656 2.510102 9 N 2.566249 5.587188 5.273014 4.211309 5.162845 10 N 9.354096 11.584035 12.168014 11.763938 12.726642 11 C 6.850008 6.455880 4.488328 4.014730 3.157070 12 C 6.914223 6.766287 3.022505 4.249003 3.759400 13 C 4.685965 6.135704 2.785992 2.416379 2.488793 14 C 3.358843 4.913321 2.985766 1.375218 1.905511 15 C 3.723334 3.689863 2.415175 2.490164 2.933932 16 C 3.612148 2.338420 3.611517 2.802389 3.143265 17 C 4.722768 1.343208 3.999953 4.126750 4.357319 18 C 5.640159 2.402933 3.561391 5.045334 5.310915 19 C 5.841030 3.592330 2.339906 4.874567 5.120052 20 C 5.123988 4.060794 1.350449 3.804014 4.058743 21 C 2.868276 4.871735 3.226642 2.398698 3.203593 22 C 1.742231 5.013173 4.640345 2.912951 3.868766 23 C 1.714200 6.004253 7.031563 4.523103 5.440836 24 C 2.542478 6.113667 6.599455 4.952432 5.915351 25 C 3.988983 7.097664 7.631560 6.409297 7.373601 26 C 4.704868 8.064046 8.979594 7.375092 8.331326 27 C 6.080110 9.111275 10.010964 8.709545 9.670598 28 C 6.765952 9.305047 9.876738 9.180387 10.144145 29 C 6.299485 8.492444 8.675353 8.434118 9.383780 30 C 4.982983 7.359584 7.469764 7.048867 7.997773 31 C 8.196735 10.547400 11.127410 10.608475 11.571651 32 H 7.363195 6.709502 5.453183 4.593655 3.651262 33 H 7.417466 7.262293 2.767068 4.940244 4.603705 34 H 3.020726 2.591208 4.492819 2.425364 2.778148 35 H 6.284096 2.660958 4.490318 6.026021 6.335178 36 H 3.733032 5.617593 2.998131 3.325857 4.055232 37 H 2.445799 6.605167 8.070671 5.293649 6.157281 38 H 4.432134 8.173863 9.336514 7.230783 8.160572 39 H 6.776687 9.925365 11.032379 9.501239 10.452840 40 H 7.123162 8.896040 8.800160 9.049860 9.978378 41 H 4.920449 6.860721 6.531599 6.602169 7.519056 42 H 5.270050 6.508317 2.254718 3.352167 3.524773 43 H 4.698044 6.962086 3.828314 2.595779 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618616 6.149662 0.000000 10 N 15.666262 14.235556 13.682907 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188459 14.596659 13 C 3.609621 2.432536 1.452941 4.917565 12.381811 14 C 4.478370 2.869667 2.437475 3.778643 11.382376 15 C 4.911099 3.727108 3.281302 3.577981 10.926712 16 C 5.526891 4.202087 4.193243 3.978354 11.036416 17 C 6.101086 5.144530 5.121500 4.764442 11.226677 18 C 6.363282 5.813731 5.491120 5.028830 11.068759 19 C 5.631727 5.336365 4.736907 4.990748 11.295132 20 C 4.746029 4.253416 3.529000 4.469236 11.370882 21 C 5.770480 4.327661 3.756836 2.409101 9.955487 22 C 7.078302 5.392309 5.045521 1.301667 8.877459 23 C 9.190095 7.256639 7.183281 2.307288 7.767122 24 C 9.293310 7.566143 7.257018 1.377054 6.865379 25 C 10.618516 8.979285 8.586957 2.459695 5.389598 26 C 11.799355 10.040442 9.745713 3.737188 4.831677 27 C 13.031613 11.342213 10.983317 4.876918 3.509229 28 C 13.201683 11.689227 11.194515 5.074806 2.595170 29 C 12.166362 10.800985 10.209806 4.230098 3.509806 30 C 10.840905 9.427551 8.869348 2.846601 4.832451 31 C 14.559068 13.095060 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147063 33 H 2.151098 3.228110 2.128630 7.336003 14.520260 34 H 5.849471 4.196373 4.458590 4.074664 11.136901 35 H 7.392356 6.893797 6.575121 5.478589 10.800586 36 H 6.017952 4.873712 4.030630 2.576238 9.735520 37 H 10.051832 8.035418 8.076337 3.350232 7.729785 38 H 11.846190 9.955989 9.788998 4.091126 5.632956 39 H 13.942878 12.180177 11.882086 5.839033 3.491939 40 H 12.479345 11.273972 10.588513 4.862943 3.493083 41 H 10.062490 8.801856 8.150171 2.480943 5.648341 42 H 3.934206 3.308017 2.069228 4.966884 12.171345 43 H 4.155956 2.792341 2.085202 5.149369 12.511775 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645788 4.114383 2.695700 1.577323 0.000000 16 C 5.022971 5.027864 3.891066 2.589663 1.476502 17 C 5.728849 5.713554 4.984847 3.826590 2.448514 18 C 6.293556 5.847170 5.306366 4.376055 2.812374 19 C 5.792037 4.945238 4.520712 3.905519 2.442020 20 C 4.865561 3.897011 3.187911 2.689655 1.467348 21 C 5.470441 4.785941 2.599131 1.467190 1.586450 22 C 6.606418 6.172034 3.887732 2.619482 2.679741 23 C 8.505371 8.404719 6.089230 4.792629 4.887778 24 C 8.791765 8.376038 6.050747 4.834722 4.713092 25 C 10.189209 9.647024 7.336385 6.189851 5.938090 26 C 11.279949 10.865285 8.500154 7.333226 7.179344 27 C 12.569603 12.058048 9.711133 8.584666 8.344898 28 C 12.872857 12.166360 9.906829 8.852484 8.463234 29 C 11.938306 11.099491 8.935594 7.939739 7.447984 30 C 10.575147 9.796212 7.606879 6.570269 6.118873 31 C 14.267929 13.502809 11.268884 10.247561 9.817245 32 H 1.080241 3.137399 4.463142 4.870784 5.412423 33 H 3.151307 1.079551 2.875808 4.062008 4.425203 34 H 5.110781 5.455493 4.160089 2.758289 2.217645 35 H 7.345414 6.894320 6.352766 5.386158 3.812806 36 H 5.942353 4.881275 2.756780 2.175371 2.211876 37 H 9.280262 9.329197 7.031035 5.733477 5.866054 38 H 11.216792 10.978751 8.584378 7.387159 7.378716 39 H 13.423850 12.994149 10.615810 9.476100 9.294754 40 H 12.359439 11.379099 9.330634 8.420096 7.826731 41 H 9.896125 8.990422 6.912948 5.949649 5.389239 42 H 4.146576 2.666700 1.086073 2.177740 2.915540 43 H 3.904362 3.175884 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074195 3.658811 2.644539 22 C 3.098166 4.146378 4.664843 4.599386 3.857609 23 C 4.748974 5.607808 6.339713 6.639386 6.124054 24 C 4.809509 5.543585 5.970553 6.148661 5.720025 25 C 6.041088 6.588730 6.823365 7.024961 6.759426 26 C 7.158761 7.707377 8.051299 8.348531 8.088247 27 C 8.344447 8.780570 8.989972 9.289353 9.132102 28 C 8.571642 8.888218 8.870615 9.091417 9.043272 29 C 7.673232 7.947955 7.781573 7.900394 7.884382 30 C 6.366710 6.747231 6.681359 6.777154 6.654814 31 C 9.926553 10.166109 10.062947 10.287622 10.314758 32 H 5.547849 6.175654 6.866476 6.523660 5.705745 33 H 5.512983 6.113579 6.001892 4.919437 3.920807 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326643 36 H 3.477892 4.395128 4.393096 3.715363 2.709101 37 H 5.579824 6.384012 7.202896 7.607925 7.135643 38 H 7.262730 7.902328 8.425713 8.775918 8.434516 39 H 9.230217 9.676651 9.956880 10.306520 10.140678 40 H 8.130350 8.300276 7.946943 7.990580 8.072242 41 H 5.773901 6.113825 5.893074 5.864571 5.763685 42 H 4.309111 5.251085 5.278639 4.281500 2.974918 43 H 4.676286 5.872758 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486313 1.400061 31 C 8.829838 7.727398 6.620209 5.705432 4.229644 32 H 6.295534 7.319427 9.048565 9.453970 10.879274 33 H 5.003072 6.456261 8.792579 8.603282 9.779566 34 H 2.953567 3.063200 4.299893 4.663571 5.987688 35 H 4.923056 5.324885 6.754086 6.299634 6.963320 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288245 4.840324 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889766 4.632821 3.404748 41 H 4.484927 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154232 6.485965 6.219216 7.372961 43 H 3.082864 4.119965 6.095543 6.159747 7.451661 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228063 13.598488 12.713168 11.340811 33 H 11.050918 12.175534 12.169820 11.034546 9.786442 34 H 6.960852 8.219547 8.620954 7.867500 6.542293 35 H 8.144900 8.962759 8.750825 7.671096 6.703836 36 H 6.255097 7.325342 7.327820 6.258789 4.971120 37 H 2.922568 4.252546 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736009 9.783809 8.717415 7.449329 43 H 8.518317 9.747063 10.032114 9.150783 7.832867 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458573 4.166973 0.000000 34 H 10.007378 5.504146 6.080832 0.000000 35 H 9.852723 7.880581 6.996239 4.191200 0.000000 36 H 8.645952 6.865244 4.864255 3.963095 5.178135 37 H 6.621982 9.745320 9.770925 5.004975 7.557731 38 H 4.582941 11.781758 11.257392 6.905424 8.589115 39 H 2.675683 14.045640 13.147811 9.024893 9.916992 40 H 2.676306 13.175019 11.220769 8.448630 7.758276 41 H 4.595894 10.705884 8.914661 6.105244 5.945827 42 H 11.092661 5.195692 2.573310 4.785257 6.272273 43 H 11.397075 4.810908 3.530617 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279726 0.000000 39 H 8.314089 4.705926 2.453800 0.000000 40 H 6.590615 6.321169 4.956566 4.303187 0.000000 41 H 4.194708 4.776291 4.296265 4.955353 2.475340 42 H 2.491784 7.491348 8.824390 10.690126 8.997648 43 H 3.227621 6.971424 8.518993 10.597352 9.609502 41 42 43 41 H 0.000000 42 H 6.657652 0.000000 43 H 7.235390 1.775805 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): 0.3258595 0.0643689 0.0619615 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 2863.8713676193 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 = 2863.8372196719 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000032 0.000027 -0.000017 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 3.11D-15 for 2496. 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 3.11D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1689 219. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 0.000001241 -0.000000271 -0.000000098 2 9 -0.000000162 -0.000001641 0.000000062 3 9 -0.000001092 0.000001174 0.000000048 4 8 0.000001072 0.000000616 -0.000000117 5 1 0.000001200 0.000000798 -0.000000089 6 7 0.000000078 0.000001939 0.000000054 7 7 0.000000795 0.000001497 -0.000000174 8 7 0.000000207 0.000001777 -0.000000009 9 7 0.000000013 -0.000000051 0.000000171 10 7 -0.000000998 -0.000001949 0.000000154 11 6 0.000000637 0.000001625 -0.000000094 12 6 -0.000000126 0.000002118 -0.000000004 13 6 0.000000275 0.000001670 0.000000025 14 6 0.000000453 0.000000818 -0.000000135 15 6 -0.000000098 0.000000181 0.000000267 16 6 0.000000019 -0.000000572 -0.000000023 17 6 -0.000000751 -0.000000960 -0.000000052 18 6 -0.000001034 -0.000000626 0.000000117 19 6 -0.000001520 -0.000000525 0.000000215 20 6 -0.000001260 0.000000765 -0.000000044 21 6 -0.000000080 0.000000696 -0.000000156 22 6 0.000000493 -0.000000066 -0.000000064 23 6 0.000001268 -0.000000634 -0.000000060 24 6 0.000000417 -0.000000736 -0.000000051 25 6 0.000000226 -0.000000898 -0.000000030 26 6 0.000000630 -0.000001202 -0.000000080 27 6 0.000000352 -0.000001467 -0.000000079 28 6 -0.000000474 -0.000001355 0.000000234 29 6 -0.000000882 -0.000001149 0.000000169 30 6 -0.000000543 -0.000000840 0.000000038 31 6 -0.000000701 -0.000001775 -0.000000129 32 1 0.000001008 0.000001446 -0.000000128 33 1 -0.000000704 0.000002383 0.000000055 34 1 0.000000569 -0.000000728 -0.000000043 35 1 -0.000001664 -0.000001355 0.000000178 36 1 -0.000000400 0.000000970 0.000000074 37 1 0.000001665 -0.000001011 -0.000000184 38 1 0.000001179 -0.000001272 -0.000000134 39 1 0.000000649 -0.000001778 -0.000000075 40 1 -0.000001446 -0.000001022 0.000000148 41 1 -0.000000904 -0.000000532 0.000000090 42 1 -0.000000300 0.000001932 0.000000021 43 1 0.000000693 0.000002013 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 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 0.000000066 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 DE= -4.09D-12 DEPred=-1.34D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-9.04460209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29933 0.70067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -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 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.049166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726897 5.241242 7.313446 2 9 0 -1.081509 8.017134 3.886846 3 9 0 3.942200 9.708340 4.065595 4 8 0 3.113885 5.632789 4.849604 5 1 0 3.282247 5.418405 3.910345 6 7 0 5.206619 7.486692 0.927458 7 7 0 4.349723 6.049027 2.434272 8 7 0 4.957421 7.084191 3.062067 9 7 0 2.067085 7.504725 8.473854 10 7 0 -0.540212 9.410971 15.374011 11 6 0 4.523271 6.339403 1.157396 12 6 0 5.457259 7.928557 2.149216 13 6 0 4.960817 7.154183 4.513317 14 6 0 3.562565 6.916595 5.053944 15 6 0 2.450186 8.030538 4.955510 16 6 0 1.092323 7.559608 4.617142 17 6 0 0.152952 8.435547 4.211259 18 6 0 0.395481 9.854140 4.353751 19 6 0 1.685179 10.264584 4.333203 20 6 0 2.693334 9.394639 4.472582 21 6 0 3.119353 7.537996 6.306968 22 6 0 2.338073 6.871803 7.369176 23 6 0 1.066670 5.465543 8.879418 24 6 0 1.345873 6.720260 9.346060 25 6 0 0.942434 7.281844 10.649993 26 6 0 0.409227 6.470517 11.659525 27 6 0 0.024161 7.012955 12.874872 28 6 0 0.174700 8.386431 13.099340 29 6 0 0.712923 9.206858 12.101897 30 6 0 1.092379 8.653133 10.889269 31 6 0 -0.220585 8.953018 14.357344 32 1 0 4.143952 5.700307 0.373436 33 1 0 5.982942 8.833429 2.414349 34 1 0 0.856075 6.508035 4.713129 35 1 0 -0.443320 10.491814 4.628045 36 1 0 3.765191 8.310287 6.711896 37 1 0 0.508558 4.673570 9.356808 38 1 0 0.300979 5.402533 11.506840 39 1 0 -0.386388 6.377544 13.651137 40 1 0 0.830169 10.270069 12.277943 41 1 0 1.509554 9.282286 10.112295 42 1 0 5.360572 8.120284 4.807256 43 1 0 5.603784 6.364168 4.909187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950719 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079007 4.343177 0.978015 0.000000 6 N 7.611264 6.969928 4.047515 4.816609 4.108362 7 N 5.598041 5.956652 4.027141 2.744883 1.927688 8 N 5.648625 6.165981 2.987290 2.949658 2.510105 9 N 2.566248 5.587204 5.273018 4.211309 5.162844 10 N 9.354097 11.584073 12.168020 11.763937 12.726642 11 C 6.850008 6.455869 4.488318 4.014732 3.157073 12 C 6.914226 6.766291 3.022505 4.249006 3.759404 13 C 4.685968 6.135703 2.785992 2.416379 2.488795 14 C 3.358844 4.913322 2.985765 1.375219 1.905511 15 C 3.723329 3.689863 2.415176 2.490163 2.933928 16 C 3.612140 2.338420 3.611517 2.802389 3.143259 17 C 4.722758 1.343208 3.999952 4.126750 4.357314 18 C 5.640150 2.402934 3.561391 5.045334 5.310911 19 C 5.841022 3.592329 2.339906 4.874566 5.120047 20 C 5.123983 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871736 3.226643 2.398698 3.203592 22 C 1.742231 5.013177 4.640346 2.912951 3.868765 23 C 1.714200 6.004255 7.031564 4.523103 5.440835 24 C 2.542478 6.113681 6.599458 4.952431 5.915350 25 C 3.988983 7.097687 7.631564 6.409297 7.373600 26 C 4.704868 8.064048 8.979598 7.375093 8.331325 27 C 6.080111 9.111284 10.010969 8.709545 9.670598 28 C 6.765952 9.305079 9.876743 9.180387 10.144144 29 C 6.299486 8.492496 8.675359 8.434117 9.383780 30 C 4.982983 7.359634 7.469770 7.048866 7.997772 31 C 8.196735 10.547436 11.127416 10.608474 11.571651 32 H 7.363194 6.709485 5.453171 4.593657 3.651264 33 H 7.417470 7.262303 2.767076 4.940248 4.603710 34 H 3.020718 2.591208 4.492818 2.425364 2.778141 35 H 6.284085 2.660958 4.490318 6.026020 6.335173 36 H 3.733034 5.617593 2.998132 3.325857 4.055232 37 H 2.445799 6.605167 8.070671 5.293649 6.157279 38 H 4.432134 8.173844 9.336519 7.230784 8.160572 39 H 6.776687 9.925363 11.032383 9.501239 10.452839 40 H 7.123163 8.896108 8.800167 9.049858 9.978377 41 H 4.920450 6.860790 6.531605 6.602168 7.519056 42 H 5.270052 6.508318 2.254721 3.352167 3.524775 43 H 4.698050 6.962085 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618614 6.149661 0.000000 10 N 15.666263 14.235554 13.682903 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188460 14.596657 13 C 3.609621 2.432537 1.452941 4.917562 12.381805 14 C 4.478371 2.869665 2.437475 3.778643 11.382376 15 C 4.911099 3.727100 3.281300 3.577987 10.926721 16 C 5.526891 4.202075 4.193241 3.978366 11.036437 17 C 6.101084 5.144517 5.121497 4.764456 11.226707 18 C 6.363281 5.813718 5.491117 5.028843 11.068787 19 C 5.631724 5.336352 4.736903 4.990757 11.295152 20 C 4.746027 4.253405 3.528996 4.469243 11.370894 21 C 5.770480 4.327658 3.756836 2.409101 9.955487 22 C 7.078303 5.392307 5.045521 1.301667 8.877459 23 C 9.190097 7.256639 7.183282 2.307288 7.767124 24 C 9.293312 7.566141 7.257017 1.377054 6.865379 25 C 10.618517 8.979283 8.586955 2.459695 5.389598 26 C 11.799358 10.040442 9.745715 3.737190 4.831677 27 C 13.031615 11.342213 10.983318 4.876919 3.509229 28 C 13.201684 11.689225 11.194513 5.074806 2.595170 29 C 12.166362 10.800981 10.209799 4.230096 3.509806 30 C 10.840905 9.427547 8.869341 2.846598 4.832451 31 C 14.559069 13.095058 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147064 33 H 2.151098 3.228110 2.128630 7.336006 14.520259 34 H 5.849471 4.196363 4.458588 4.074676 11.136922 35 H 7.392355 6.893784 6.575118 5.478602 10.800620 36 H 6.017952 4.873710 4.030630 2.576235 9.735514 37 H 10.051834 8.035418 8.076338 3.350232 7.729787 38 H 11.846195 9.955992 9.789004 4.091130 5.632956 39 H 13.942881 12.180178 11.882089 5.839035 3.491939 40 H 12.479343 11.273966 10.588503 4.862939 3.493083 41 H 10.062489 8.801850 8.150161 2.480938 5.648341 42 H 3.934206 3.308017 2.069228 4.966880 12.171336 43 H 4.155955 2.792345 2.085203 5.149365 12.511764 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645782 4.114386 2.695701 1.577322 0.000000 16 C 5.022962 5.027868 3.891066 2.589664 1.476503 17 C 5.728838 5.713557 4.984847 3.826590 2.448515 18 C 6.293545 5.847173 5.306366 4.376055 2.812374 19 C 5.792025 4.945241 4.520712 3.905518 2.442020 20 C 4.865552 3.897013 3.187911 2.689655 1.467348 21 C 5.470439 4.785943 2.599132 1.467190 1.586450 22 C 6.606417 6.172036 3.887731 2.619482 2.679742 23 C 8.505372 8.404721 6.089230 4.792630 4.887778 24 C 8.791765 8.376040 6.050745 4.834722 4.713096 25 C 10.189209 9.647025 7.336381 6.189851 5.938097 26 C 11.279950 10.865289 8.500157 7.333228 7.179346 27 C 12.569603 12.058051 9.711134 8.584667 8.344901 28 C 12.872856 12.166360 9.906824 8.852483 8.463242 29 C 11.938306 11.099488 8.935582 7.939736 7.447997 30 C 10.575146 9.796209 7.606867 6.570266 6.118885 31 C 14.267928 13.502808 11.268878 10.247561 9.817254 32 H 1.080241 3.137399 4.463142 4.870783 5.412414 33 H 3.151307 1.079551 2.875808 4.062011 4.425211 34 H 5.110773 5.455496 4.160089 2.758290 2.217646 35 H 7.345403 6.894324 6.352766 5.386157 3.812805 36 H 5.942351 4.881277 2.756782 2.175371 2.211875 37 H 9.280263 9.329200 7.031035 5.733477 5.866053 38 H 11.216794 10.978759 8.584389 7.387164 7.378714 39 H 13.423850 12.994153 10.615814 9.476103 9.294754 40 H 12.359437 11.379092 9.330617 8.420091 7.826747 41 H 9.896124 8.990416 6.912930 5.949644 5.389257 42 H 4.146576 2.666700 1.086073 2.177740 2.915541 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658809 2.644539 22 C 3.098170 4.146382 4.664845 4.599386 3.857611 23 C 4.748975 5.607808 6.339712 6.639384 6.124053 24 C 4.809518 5.543596 5.970562 6.148666 5.720030 25 C 6.041101 6.588748 6.823381 7.024972 6.759434 26 C 7.158764 7.707379 8.051300 8.348532 8.088250 27 C 8.344453 8.780578 8.989979 9.289358 9.132107 28 C 8.571660 8.888243 8.870640 9.091434 9.043282 29 C 7.673260 7.947996 7.781613 7.900422 7.884398 30 C 6.366739 6.747272 6.681398 6.777181 6.654829 31 C 9.926573 10.166137 10.062973 10.287640 10.314769 32 H 5.547836 6.175638 6.866460 6.523645 5.705732 33 H 5.512991 6.113590 6.001904 4.919448 3.920816 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393094 3.715361 2.709100 37 H 5.579823 6.384011 7.202893 7.607922 7.135642 38 H 7.262722 7.902315 8.425700 8.775910 8.434515 39 H 9.230217 9.676649 9.956878 10.306520 10.140680 40 H 8.130387 8.300330 7.946997 7.990617 8.072262 41 H 5.773942 6.113882 5.893132 5.864610 5.763707 42 H 4.309113 5.251086 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295531 7.319425 9.048564 9.453970 10.879274 33 H 5.003076 6.456264 8.792582 8.603285 9.779568 34 H 2.953569 3.063205 4.299896 4.663581 5.987703 35 H 4.923054 5.324887 6.754084 6.299643 6.963338 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953928 6.157757 5.889768 4.632821 3.404748 41 H 4.484921 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372957 43 H 3.082866 4.119965 6.095545 6.159744 7.451655 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912901 13.228063 13.598488 12.713169 11.340812 33 H 11.050925 12.175538 12.169820 11.034542 9.786438 34 H 6.960855 8.219554 8.620973 7.867529 6.542322 35 H 8.144899 8.962765 8.750853 7.671145 6.703883 36 H 6.255101 7.325343 7.327815 6.258777 4.971107 37 H 2.922566 4.252545 5.282362 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736010 9.783801 8.717400 7.449313 43 H 8.518322 9.747064 10.032104 9.150764 7.832848 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007398 5.504135 6.080840 0.000000 35 H 9.852754 7.880564 6.996251 4.191200 0.000000 36 H 8.645946 6.865241 4.864258 3.963097 5.178133 37 H 6.621985 9.745320 9.770928 5.004976 7.557727 38 H 4.582941 11.781757 11.257403 6.905416 8.589097 39 H 2.675684 14.045639 13.147818 9.024894 9.916987 40 H 2.676306 13.175021 11.220761 8.448666 7.758343 41 H 4.595894 10.705887 8.914653 6.105284 5.945895 42 H 11.092652 5.195692 2.573310 4.785259 6.272275 43 H 11.397065 4.810911 3.530613 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591455 2.279717 0.000000 39 H 8.314094 4.705923 2.453799 0.000000 40 H 6.590598 6.321175 4.956566 4.303187 0.000000 41 H 4.194686 4.776297 4.296265 4.955353 2.475340 42 H 2.491785 7.491348 8.824401 10.690131 8.997626 43 H 3.227625 6.971426 8.519008 10.597359 9.609476 41 42 43 41 H 0.000000 42 H 6.657629 0.000000 43 H 7.235362 1.775805 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): 0.3258592 0.0643687 0.0619615 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 2863.8711678885 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 = 2863.8370199449 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000016 -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 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2143 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1960 1841. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001340 -0.000000245 -0.000000163 2 9 -0.000000310 -0.000001683 0.000000015 3 9 -0.000001333 0.000001119 0.000000146 4 8 0.000001108 0.000000639 -0.000000109 5 1 0.000001216 0.000000794 -0.000000100 6 7 0.000000020 0.000002018 -0.000000071 7 7 0.000000875 0.000001471 -0.000000039 8 7 0.000000209 0.000001755 -0.000000042 9 7 0.000000034 -0.000000173 -0.000000049 10 7 -0.000001014 -0.000001928 0.000000127 11 6 0.000000691 0.000001653 -0.000000061 12 6 -0.000000186 0.000002034 0.000000052 13 6 0.000000240 0.000001699 -0.000000055 14 6 0.000000337 0.000000836 -0.000000072 15 6 -0.000000234 0.000000387 -0.000000028 16 6 -0.000000037 -0.000000427 -0.000000015 17 6 -0.000000363 -0.000001021 0.000000123 18 6 -0.000001389 -0.000000952 0.000000113 19 6 -0.000001376 -0.000000043 0.000000141 20 6 -0.000000899 0.000000343 0.000000064 21 6 0.000000023 0.000000539 0.000000017 22 6 0.000000414 0.000000084 0.000000011 23 6 0.000001220 -0.000000732 -0.000000093 24 6 0.000000499 -0.000000534 -0.000000025 25 6 0.000000198 -0.000000851 -0.000000029 26 6 0.000000646 -0.000001251 -0.000000036 27 6 0.000000351 -0.000001446 0.000000018 28 6 -0.000000437 -0.000001436 0.000000048 29 6 -0.000000909 -0.000001109 0.000000101 30 6 -0.000000593 -0.000000799 0.000000064 31 6 -0.000000704 -0.000001775 0.000000027 32 1 0.000001033 0.000001449 -0.000000102 33 1 -0.000000710 0.000002398 0.000000057 34 1 0.000000596 -0.000000620 -0.000000050 35 1 -0.000001649 -0.000001321 0.000000161 36 1 -0.000000404 0.000000892 0.000000028 37 1 0.000001621 -0.000001067 -0.000000138 38 1 0.000001259 -0.000001299 -0.000000108 39 1 0.000000722 -0.000001784 -0.000000062 40 1 -0.000001508 -0.000001026 0.000000125 41 1 -0.000000960 -0.000000535 0.000000080 42 1 -0.000000318 0.000001900 0.000000010 43 1 0.000000680 0.000002044 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000142 RMS 0.000000029 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= -3.00D-11 DEPred=-3.05D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.65978922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69123 0.30877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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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 -3.13890 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 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.977509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726910 5.241237 7.313449 2 9 0 -1.081510 8.017145 3.886866 3 9 0 3.942204 9.708337 4.065592 4 8 0 3.113884 5.632788 4.849602 5 1 0 3.282241 5.418406 3.910342 6 7 0 5.206617 7.486691 0.927453 7 7 0 4.349711 6.049030 2.434266 8 7 0 4.957418 7.084189 3.062062 9 7 0 2.067090 7.504723 8.473854 10 7 0 -0.540233 9.410977 15.373999 11 6 0 4.523260 6.339407 1.157391 12 6 0 5.457262 7.928552 2.149211 13 6 0 4.960818 7.154179 4.513312 14 6 0 3.562567 6.916592 5.053942 15 6 0 2.450190 8.030538 4.955514 16 6 0 1.092324 7.559612 4.617152 17 6 0 0.152954 8.435554 4.211275 18 6 0 0.395487 9.854146 4.353767 19 6 0 1.685187 10.264586 4.333213 20 6 0 2.693340 9.394638 4.472587 21 6 0 3.119361 7.537992 6.306969 22 6 0 2.338081 6.871800 7.369177 23 6 0 1.066681 5.465538 8.879421 24 6 0 1.345879 6.720257 9.346061 25 6 0 0.942435 7.281843 10.649991 26 6 0 0.409237 6.470515 11.659528 27 6 0 0.024166 7.012955 12.874872 28 6 0 0.174690 8.386434 13.099334 29 6 0 0.712904 9.206862 12.101886 30 6 0 1.092366 8.653135 10.889261 31 6 0 -0.220601 8.953022 14.357335 32 1 0 4.143934 5.700315 0.373430 33 1 0 5.982952 8.833419 2.414345 34 1 0 0.856074 6.508040 4.713139 35 1 0 -0.443310 10.491822 4.628066 36 1 0 3.765202 8.310281 6.711897 37 1 0 0.508569 4.673566 9.356811 38 1 0 0.301001 5.402529 11.506847 39 1 0 -0.386376 6.377543 13.651139 40 1 0 0.830139 10.270074 12.277927 41 1 0 1.509534 9.282289 10.112284 42 1 0 5.360575 8.120278 4.807252 43 1 0 5.603785 6.364162 4.909179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228227 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745876 5.079007 4.343174 0.978015 0.000000 6 N 7.611266 6.969939 4.047514 4.816611 4.108363 7 N 5.598039 5.956650 4.027134 2.744882 1.927687 8 N 5.648624 6.165984 2.987287 2.949658 2.510105 9 N 2.566248 5.587192 5.273020 4.211309 5.162844 10 N 9.354097 11.584039 12.168021 11.763937 12.726640 11 C 6.850008 6.455872 4.488312 4.014732 3.157073 12 C 6.914227 6.766301 3.022507 4.249007 3.759406 13 C 4.685966 6.135704 2.785992 2.416379 2.488795 14 C 3.358843 4.913322 2.985766 1.375219 1.905510 15 C 3.723331 3.689864 2.415176 2.490164 2.933927 16 C 3.612143 2.338420 3.611516 2.802390 3.143259 17 C 4.722762 1.343208 3.999952 4.126750 4.357313 18 C 5.640154 2.402934 3.561391 5.045335 5.310910 19 C 5.841026 3.592329 2.339906 4.874566 5.120046 20 C 5.123986 4.060794 1.350449 3.804014 4.058737 21 C 2.868276 4.871735 3.226645 2.398699 3.203592 22 C 1.742231 5.013173 4.640348 2.912951 3.868764 23 C 1.714200 6.004250 7.031566 4.523102 5.440834 24 C 2.542478 6.113668 6.599460 4.952431 5.915350 25 C 3.988983 7.097667 7.631565 6.409297 7.373599 26 C 4.704868 8.064035 8.979599 7.375093 8.331325 27 C 6.080111 9.111266 10.010970 8.709545 9.670597 28 C 6.765952 9.305051 9.876745 9.180387 10.144143 29 C 6.299485 8.492461 8.675360 8.434117 9.383778 30 C 4.982983 7.359602 7.469771 7.048866 7.997771 31 C 8.196735 10.547404 11.127417 10.608474 11.571650 32 H 7.363194 6.709486 5.453164 4.593656 3.651264 33 H 7.417472 7.262317 2.767083 4.940250 4.603712 34 H 3.020721 2.591208 4.492818 2.425365 2.778141 35 H 6.284089 2.660959 4.490318 6.026021 6.335172 36 H 3.733032 5.617592 2.998136 3.325857 4.055232 37 H 2.445799 6.605162 8.070673 5.293648 6.157278 38 H 4.432134 8.173839 9.336520 7.230784 8.160572 39 H 6.776687 9.925348 11.032384 9.501239 10.452839 40 H 7.123162 8.896066 8.800168 9.049858 9.978376 41 H 4.920450 6.860752 6.531606 6.602168 7.519054 42 H 5.270050 6.508318 2.254721 3.352167 3.524775 43 H 4.698046 6.962086 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149661 0.000000 10 N 15.666265 14.235552 13.682906 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188463 14.596662 13 C 3.609621 2.432537 1.452941 4.917564 12.381810 14 C 4.478373 2.869663 2.437475 3.778643 11.382376 15 C 4.911103 3.727096 3.281300 3.577983 10.926714 16 C 5.526897 4.202073 4.193242 3.978358 11.036420 17 C 6.101093 5.144514 5.121499 4.764446 11.226681 18 C 6.363288 5.813714 5.491118 5.028833 11.068762 19 C 5.631729 5.336347 4.736903 4.990751 11.295136 20 C 4.746029 4.253400 3.528995 4.469240 11.370886 21 C 5.770482 4.327656 3.756836 2.409101 9.955487 22 C 7.078305 5.392305 5.045521 1.301667 8.877459 23 C 9.190099 7.256637 7.183281 2.307288 7.767123 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618519 8.979281 8.586957 2.459695 5.389598 26 C 11.799359 10.040440 9.745715 3.737189 4.831677 27 C 13.031617 11.342211 10.983319 4.876919 3.509229 28 C 13.201686 11.689223 11.194515 5.074806 2.595170 29 C 12.166363 10.800979 10.209802 4.230096 3.509806 30 C 10.840907 9.427544 8.869344 2.846599 4.832451 31 C 14.559071 13.095056 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147059 33 H 2.151098 3.228110 2.128630 7.336010 14.520267 34 H 5.849478 4.196361 4.458590 4.074667 11.136905 35 H 7.392362 6.893780 6.575119 5.478590 10.800588 36 H 6.017953 4.873708 4.030630 2.576238 9.735519 37 H 10.051836 8.035416 8.076338 3.350232 7.729786 38 H 11.846196 9.955990 9.789003 4.091129 5.632956 39 H 13.942882 12.180176 11.882089 5.839034 3.491939 40 H 12.479345 11.273964 10.588507 4.862940 3.493083 41 H 10.062490 8.801848 8.150164 2.480940 5.648341 42 H 3.934205 3.308017 2.069228 4.966882 12.171343 43 H 4.155954 2.792347 2.085203 5.149368 12.511774 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645781 4.114391 2.695700 1.577322 0.000000 16 C 5.022964 5.027875 3.891067 2.589664 1.476503 17 C 5.728841 5.713566 4.984847 3.826590 2.448515 18 C 6.293546 5.847182 5.306366 4.376055 2.812374 19 C 5.792024 4.945247 4.520711 3.905518 2.442019 20 C 4.865549 3.897017 3.187910 2.689655 1.467348 21 C 5.470439 4.785945 2.599131 1.467190 1.586449 22 C 6.606417 6.172039 3.887731 2.619482 2.679741 23 C 8.505371 8.404723 6.089230 4.792629 4.887777 24 C 8.791764 8.376043 6.050747 4.834722 4.713093 25 C 10.189208 9.647028 7.336384 6.189851 5.938092 26 C 11.279949 10.865291 8.500158 7.333228 7.179343 27 C 12.569602 12.058053 9.711136 8.584667 8.344897 28 C 12.872855 12.166364 9.906828 8.852484 8.463236 29 C 11.938304 11.099493 8.935588 7.939737 7.447989 30 C 10.575144 9.796213 7.606873 6.570267 6.118878 31 C 14.267926 13.502812 11.268883 10.247561 9.817247 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110776 5.455502 4.160090 2.758290 2.217646 35 H 7.345403 6.894332 6.352765 5.386157 3.812805 36 H 5.942351 4.881279 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031035 5.733476 5.866053 38 H 11.216793 10.978759 8.584387 7.387163 7.378713 39 H 13.423850 12.994156 10.615815 9.476103 9.294751 40 H 12.359435 11.379098 9.330625 8.420093 7.826738 41 H 9.896121 8.990422 6.912937 5.949646 5.389247 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146378 4.664843 4.599385 3.857611 23 C 4.748972 5.607805 6.339710 6.639383 6.124054 24 C 4.809510 5.543586 5.970553 6.148661 5.720028 25 C 6.041090 6.588732 6.823367 7.024963 6.759430 26 C 7.158757 7.707368 8.051291 8.348527 8.088247 27 C 8.344444 8.780563 8.989966 9.289350 9.132103 28 C 8.571645 8.888221 8.870619 9.091420 9.043276 29 C 7.673242 7.947969 7.781586 7.900405 7.884390 30 C 6.366721 6.747246 6.681373 6.777165 6.654822 31 C 9.926557 10.166113 10.062950 10.287625 10.314762 32 H 5.547836 6.175639 6.866458 6.523641 5.705728 33 H 5.513001 6.113602 6.001916 4.919459 3.920825 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709101 37 H 5.579821 6.384008 7.202892 7.607922 7.135643 38 H 7.262719 7.902311 8.425697 8.775909 8.434515 39 H 9.230210 9.676638 9.956868 10.306513 10.140678 40 H 8.130364 8.300297 7.946964 7.990596 8.072252 41 H 5.773920 6.113851 5.893101 5.864590 5.763697 42 H 4.309112 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521978 4.950448 3.765426 2.422061 30 C 5.133190 4.137142 3.768406 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295530 7.319424 9.048563 9.453968 10.879271 33 H 5.003080 6.456268 8.792585 8.603289 9.779573 34 H 2.953568 3.063202 4.299892 4.663573 5.987691 35 H 4.923053 5.324884 6.754081 6.299633 6.963320 36 H 1.085130 2.130240 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288249 4.840326 2.737444 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953930 6.157758 5.889767 4.632821 3.404748 41 H 4.484923 3.744540 4.035301 2.679158 2.147676 42 H 2.758850 4.154231 6.485965 6.219215 7.372960 43 H 3.082865 4.119965 6.095544 6.159747 7.451660 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598484 12.713163 11.340807 33 H 11.050928 12.175543 12.169827 11.034551 9.786446 34 H 6.960847 8.219544 8.620958 7.867511 6.542304 35 H 8.144888 8.962748 8.750827 7.671111 6.703852 36 H 6.255101 7.325345 7.327819 6.258783 4.971114 37 H 2.922566 4.252545 5.282361 5.303580 4.304206 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736012 9.783807 8.717408 7.449321 43 H 8.518324 9.747069 10.032113 9.150775 7.832858 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007381 5.504136 6.080848 0.000000 35 H 9.852724 7.880563 6.996264 4.191200 0.000000 36 H 8.645951 6.865240 4.864261 3.963096 5.178132 37 H 6.621983 9.745319 9.770931 5.004972 7.557725 38 H 4.582941 11.781756 11.257404 6.905413 8.589093 39 H 2.675684 14.045637 13.147821 9.024886 9.916974 40 H 2.676306 13.175014 11.220771 8.448645 7.758300 41 H 4.595894 10.705881 8.914663 6.105263 5.945857 42 H 11.092659 5.195692 2.573310 4.785258 6.272273 43 H 11.397075 4.810912 3.530608 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591453 2.279720 0.000000 39 H 8.314094 4.705924 2.453799 0.000000 40 H 6.590606 6.321173 4.956566 4.303187 0.000000 41 H 4.194696 4.776295 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824399 10.690132 8.997637 43 H 3.227624 6.971425 8.519006 10.597362 9.609490 41 42 43 41 H 0.000000 42 H 6.657639 0.000000 43 H 7.235375 1.775805 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): 0.3258596 0.0643688 0.0619615 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 2863.8714863391 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 = 2863.8373383888 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 2.89D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3396 2645. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001308 -0.000000251 -0.000000107 2 9 -0.000000261 -0.000001672 0.000000018 3 9 -0.000001138 0.000001164 0.000000108 4 8 0.000001058 0.000000663 -0.000000082 5 1 0.000001213 0.000000743 -0.000000161 6 7 0.000000011 0.000001998 0.000000013 7 7 0.000000903 0.000001409 -0.000000105 8 7 0.000000291 0.000001793 -0.000000008 9 7 0.000000076 -0.000000152 0.000000001 10 7 -0.000000937 -0.000002012 0.000000032 11 6 0.000000706 0.000001612 -0.000000114 12 6 -0.000000265 0.000002150 -0.000000006 13 6 0.000000231 0.000001674 -0.000000010 14 6 0.000000418 0.000000938 -0.000000006 15 6 -0.000000338 0.000000201 0.000000037 16 6 0.000000048 -0.000000514 0.000000019 17 6 -0.000000468 -0.000000919 0.000000027 18 6 -0.000001284 -0.000000891 0.000000117 19 6 -0.000001552 -0.000000137 0.000000132 20 6 -0.000001048 0.000000437 0.000000122 21 6 0.000000047 0.000000547 0.000000012 22 6 0.000000377 0.000000106 -0.000000076 23 6 0.000001151 -0.000000707 -0.000000106 24 6 0.000000504 -0.000000594 -0.000000037 25 6 0.000000166 -0.000000900 0.000000003 26 6 0.000000619 -0.000001211 -0.000000076 27 6 0.000000326 -0.000001650 -0.000000100 28 6 -0.000000386 -0.000001471 -0.000000027 29 6 -0.000000807 -0.000001035 -0.000000001 30 6 -0.000000562 -0.000000814 0.000000053 31 6 -0.000000850 -0.000001567 0.000000343 32 1 0.000001059 0.000001439 -0.000000104 33 1 -0.000000737 0.000002380 0.000000043 34 1 0.000000599 -0.000000609 -0.000000053 35 1 -0.000001625 -0.000001341 0.000000149 36 1 -0.000000399 0.000000915 0.000000018 37 1 0.000001649 -0.000001056 -0.000000144 38 1 0.000001211 -0.000001266 -0.000000111 39 1 0.000000671 -0.000001781 -0.000000036 40 1 -0.000001450 -0.000001010 0.000000172 41 1 -0.000000917 -0.000000537 0.000000111 42 1 -0.000000298 0.000001896 0.000000016 43 1 0.000000678 0.000002030 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 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 0.000000223 RMS 0.000000057 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= 5.32D-11 DEPred=-4.98D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-8.18618608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31553 0.68447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.214778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726898 5.241242 7.313445 2 9 0 -1.081508 8.017141 3.886847 3 9 0 3.942204 9.708340 4.065599 4 8 0 3.113884 5.632789 4.849603 5 1 0 3.282247 5.418404 3.910345 6 7 0 5.206614 7.486691 0.927457 7 7 0 4.349726 6.049022 2.434272 8 7 0 4.957420 7.084189 3.062066 9 7 0 2.067086 7.504725 8.473853 10 7 0 -0.540214 9.410971 15.374010 11 6 0 4.523271 6.339399 1.157396 12 6 0 5.457253 7.928557 2.149215 13 6 0 4.960817 7.154181 4.513316 14 6 0 3.562565 6.916595 5.053944 15 6 0 2.450187 8.030539 4.955511 16 6 0 1.092324 7.559611 4.617144 17 6 0 0.152954 8.435552 4.211261 18 6 0 0.395485 9.854144 4.353753 19 6 0 1.685184 10.264587 4.333206 20 6 0 2.693337 9.394640 4.472585 21 6 0 3.119355 7.537995 6.306969 22 6 0 2.338073 6.871803 7.369176 23 6 0 1.066670 5.465542 8.879418 24 6 0 1.345873 6.720260 9.346060 25 6 0 0.942433 7.281844 10.649992 26 6 0 0.409233 6.470515 11.659527 27 6 0 0.024167 7.012954 12.874874 28 6 0 0.174698 8.386431 13.099340 29 6 0 0.712914 9.206859 12.101893 30 6 0 1.092371 8.653134 10.889265 31 6 0 -0.220587 8.953017 14.357343 32 1 0 4.143953 5.700301 0.373436 33 1 0 5.982933 8.833431 2.414347 34 1 0 0.856074 6.508039 4.713131 35 1 0 -0.443315 10.491819 4.628046 36 1 0 3.765194 8.310285 6.711897 37 1 0 0.508557 4.673570 9.356807 38 1 0 0.300992 5.402531 11.506844 39 1 0 -0.386376 6.377542 13.651140 40 1 0 0.830155 10.270070 12.277937 41 1 0 1.509541 9.282288 10.112289 42 1 0 5.360573 8.120282 4.807255 43 1 0 5.603784 6.364166 4.909186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228225 0.000000 3 F 5.950719 5.303752 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745877 5.079010 4.343178 0.978015 0.000000 6 N 7.611262 6.969924 4.047517 4.816607 4.108359 7 N 5.598042 5.956657 4.027147 2.744883 1.927688 8 N 5.648624 6.165981 2.987292 2.949657 2.510104 9 N 2.566248 5.587203 5.273016 4.211308 5.162845 10 N 9.354097 11.584069 12.168017 11.763937 12.726642 11 C 6.850007 6.455870 4.488324 4.014731 3.157071 12 C 6.914224 6.766285 3.022504 4.249004 3.759402 13 C 4.685968 6.135703 2.785992 2.416379 2.488794 14 C 3.358843 4.913321 2.985765 1.375219 1.905511 15 C 3.723329 3.689863 2.415175 2.490164 2.933930 16 C 3.612141 2.338420 3.611517 2.802389 3.143262 17 C 4.722760 1.343208 3.999952 4.126749 4.357316 18 C 5.640152 2.402934 3.561391 5.045334 5.310913 19 C 5.841024 3.592330 2.339906 4.874566 5.120050 20 C 5.123984 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871736 3.226642 2.398698 3.203593 22 C 1.742231 5.013177 4.640344 2.912950 3.868765 23 C 1.714200 6.004255 7.031563 4.523103 5.440836 24 C 2.542478 6.113680 6.599456 4.952431 5.915351 25 C 3.988983 7.097685 7.631562 6.409297 7.373600 26 C 4.704868 8.064051 8.979595 7.375092 8.331325 27 C 6.080111 9.111286 10.010966 8.709545 9.670598 28 C 6.765952 9.305076 9.876741 9.180387 10.144145 29 C 6.299485 8.492488 8.675357 8.434117 9.383780 30 C 4.982983 7.359626 7.469767 7.048866 7.997773 31 C 8.196735 10.547432 11.127413 10.608474 11.571651 32 H 7.363193 6.709489 5.453178 4.593656 3.651263 33 H 7.417467 7.262293 2.767070 4.940245 4.603707 34 H 3.020719 2.591208 4.492819 2.425364 2.778144 35 H 6.284088 2.660958 4.490318 6.026020 6.335175 36 H 3.733033 5.617594 2.998130 3.325857 4.055232 37 H 2.445799 6.605167 8.070670 5.293649 6.157279 38 H 4.432134 8.173851 9.336516 7.230783 8.160572 39 H 6.776687 9.925367 11.032381 9.501238 10.452839 40 H 7.123162 8.896097 8.800164 9.049858 9.978378 41 H 4.920450 6.860777 6.531603 6.602168 7.519056 42 H 5.270052 6.508317 2.254719 3.352167 3.524774 43 H 4.698049 6.962085 3.828315 2.595778 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618615 6.149661 0.000000 10 N 15.666262 14.235555 13.682904 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188458 14.596656 13 C 3.609621 2.432537 1.452941 4.917562 12.381806 14 C 4.478370 2.869666 2.437475 3.778643 11.382376 15 C 4.911097 3.727104 3.281300 3.577986 10.926720 16 C 5.526888 4.202080 4.193240 3.978364 11.036434 17 C 6.101080 5.144522 5.121497 4.764455 11.226704 18 C 6.363277 5.813724 5.491117 5.028842 11.068785 19 C 5.631722 5.336358 4.736904 4.990756 11.295150 20 C 4.746026 4.253411 3.528997 4.469241 11.370892 21 C 5.770479 4.327659 3.756836 2.409101 9.955487 22 C 7.078301 5.392308 5.045521 1.301667 8.877459 23 C 9.190095 7.256639 7.183281 2.307288 7.767123 24 C 9.293310 7.566142 7.257017 1.377054 6.865379 25 C 10.618516 8.979284 8.586955 2.459695 5.389598 26 C 11.799356 10.040442 9.745714 3.737189 4.831677 27 C 13.031614 11.342213 10.983318 4.876919 3.509229 28 C 13.201683 11.689226 11.194513 5.074806 2.595170 29 C 12.166361 10.800983 10.209801 4.230096 3.509806 30 C 10.840904 9.427549 8.869343 2.846599 4.832451 31 C 14.559068 13.095059 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147065 33 H 2.151098 3.228110 2.128630 7.336003 14.520257 34 H 5.849468 4.196367 4.458587 4.074674 11.136919 35 H 7.392351 6.893789 6.575118 5.478602 10.800619 36 H 6.017951 4.873711 4.030630 2.576236 9.735515 37 H 10.051832 8.035418 8.076338 3.350232 7.729787 38 H 11.846192 9.955991 9.789002 4.091129 5.632956 39 H 13.942879 12.180178 11.882088 5.839034 3.491939 40 H 12.479343 11.273969 10.588505 4.862940 3.493083 41 H 10.062488 8.801853 8.150163 2.480939 5.648341 42 H 3.934206 3.308017 2.069228 4.966881 12.171338 43 H 4.155956 2.792342 2.085203 5.149365 12.511765 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612667 1.517839 0.000000 15 C 4.645784 4.114383 2.695701 1.577322 0.000000 16 C 5.022964 5.027863 3.891066 2.589663 1.476502 17 C 5.728841 5.713551 4.984846 3.826590 2.448514 18 C 6.293548 5.847168 5.306366 4.376055 2.812374 19 C 5.792029 4.945236 4.520712 3.905518 2.442020 20 C 4.865556 3.897009 3.187911 2.689655 1.467348 21 C 5.470440 4.785941 2.599132 1.467190 1.586450 22 C 6.606417 6.172034 3.887731 2.619482 2.679742 23 C 8.505371 8.404719 6.089230 4.792629 4.887778 24 C 8.791765 8.376038 6.050746 4.834722 4.713095 25 C 10.189209 9.647023 7.336382 6.189851 5.938096 26 C 11.279949 10.865286 8.500156 7.333228 7.179346 27 C 12.569602 12.058049 9.711134 8.584667 8.344901 28 C 12.872857 12.166358 9.906824 8.852483 8.463241 29 C 11.938306 11.099487 8.935584 7.939736 7.447995 30 C 10.575146 9.796208 7.606869 6.570267 6.118883 31 C 14.267929 13.502807 11.268879 10.247561 9.817252 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062008 4.425205 34 H 5.110775 5.455492 4.160089 2.758290 2.217646 35 H 7.345405 6.894318 6.352766 5.386158 3.812806 36 H 5.942352 4.881275 2.756782 2.175371 2.211875 37 H 9.280262 9.329198 7.031035 5.733477 5.866053 38 H 11.216792 10.978755 8.584386 7.387163 7.378715 39 H 13.423850 12.994151 10.615813 9.476102 9.294755 40 H 12.359438 11.379093 9.330620 8.420092 7.826744 41 H 9.896125 8.990416 6.912934 5.949645 5.389254 42 H 4.146576 2.666700 1.086073 2.177740 2.915541 43 H 3.904363 3.175883 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658810 2.644539 22 C 3.098169 4.146382 4.664846 4.599387 3.857610 23 C 4.748975 5.607809 6.339713 6.639385 6.124053 24 C 4.809516 5.543595 5.970562 6.148666 5.720029 25 C 6.041099 6.588746 6.823380 7.024971 6.759432 26 C 7.158765 7.707381 8.051303 8.348534 8.088249 27 C 8.344454 8.780579 8.989981 9.289359 9.132106 28 C 8.571658 8.888241 8.870638 9.091432 9.043281 29 C 7.673256 7.947990 7.781608 7.900418 7.884395 30 C 6.366734 6.747265 6.681392 6.777177 6.654826 31 C 9.926570 10.166134 10.062972 10.287639 10.314767 32 H 5.547840 6.175643 6.866465 6.523651 5.705738 33 H 5.512984 6.113580 6.001893 4.919438 3.920808 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715361 2.709100 37 H 5.579823 6.384012 7.202894 7.607923 7.135642 38 H 7.262725 7.902320 8.425705 8.775914 8.434515 39 H 9.230219 9.676652 9.956882 10.306522 10.140680 40 H 8.130380 8.300321 7.946989 7.990611 8.072258 41 H 5.773934 6.113872 5.893122 5.864603 5.763702 42 H 4.309112 5.251086 5.278640 4.281501 2.974919 43 H 4.676286 5.872758 6.294032 5.558819 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028399 2.508346 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295532 7.319425 9.048564 9.453970 10.879274 33 H 5.003073 6.456261 8.792579 8.603282 9.779566 34 H 2.953569 3.063204 4.299895 4.663580 5.987700 35 H 4.923055 5.324888 6.754086 6.299644 6.963338 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288249 4.840326 2.737444 2.738097 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953930 6.157758 5.889768 4.632821 3.404748 41 H 4.484922 3.744540 4.035301 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219214 7.372958 43 H 3.082866 4.119965 6.095545 6.159745 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912901 13.228063 13.598489 12.713169 11.340813 33 H 11.050921 12.175535 12.169818 11.034541 9.786436 34 H 6.960855 8.219554 8.620970 7.867524 6.542317 35 H 8.144904 8.962769 8.750853 7.671140 6.703877 36 H 6.255100 7.325343 7.327816 6.258779 4.971110 37 H 2.922566 4.252545 5.282361 5.303580 4.304206 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736009 9.783802 8.717403 7.449317 43 H 8.518320 9.747063 10.032106 9.150768 7.832852 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458570 4.166973 0.000000 34 H 10.007395 5.504138 6.080833 0.000000 35 H 9.852753 7.880570 6.996240 4.191200 0.000000 36 H 8.645947 6.865242 4.864255 3.963097 5.178135 37 H 6.621984 9.745319 9.770925 5.004975 7.557729 38 H 4.582941 11.781756 11.257399 6.905418 8.589104 39 H 2.675684 14.045639 13.147814 9.024895 9.916993 40 H 2.676306 13.175022 11.220760 8.448660 7.758333 41 H 4.595894 10.705887 8.914652 6.105276 5.945884 42 H 11.092654 5.195693 2.573310 4.785258 6.272274 43 H 11.397066 4.810909 3.530616 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591453 2.279720 0.000000 39 H 8.314093 4.705924 2.453799 0.000000 40 H 6.590601 6.321174 4.956566 4.303187 0.000000 41 H 4.194691 4.776296 4.296265 4.955353 2.475340 42 H 2.491785 7.491348 8.824399 10.690130 8.997631 43 H 3.227624 6.971426 8.519004 10.597356 9.609481 41 42 43 41 H 0.000000 42 H 6.657634 0.000000 43 H 7.235368 1.775805 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): 0.3258592 0.0643688 0.0619615 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 2863.8712114664 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 = 2863.8370635224 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000009 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 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 0.000001326 -0.000000287 -0.000000102 2 9 -0.000000255 -0.000001652 0.000000060 3 9 -0.000001192 0.000001138 0.000000048 4 8 0.000001110 0.000000633 -0.000000122 5 1 0.000001194 0.000000805 -0.000000098 6 7 0.000000109 0.000001998 -0.000000014 7 7 0.000000697 0.000001534 -0.000000081 8 7 0.000000257 0.000001751 -0.000000092 9 7 0.000000031 -0.000000101 -0.000000007 10 7 -0.000001031 -0.000001930 0.000000108 11 6 0.000000632 0.000001641 -0.000000044 12 6 -0.000000088 0.000002048 0.000000023 13 6 0.000000250 0.000001694 -0.000000023 14 6 0.000000329 0.000000840 -0.000000073 15 6 -0.000000181 0.000000239 0.000000070 16 6 0.000000011 -0.000000487 -0.000000013 17 6 -0.000000505 -0.000001033 0.000000036 18 6 -0.000001243 -0.000000768 0.000000150 19 6 -0.000001573 -0.000000165 0.000000135 20 6 -0.000001010 0.000000444 0.000000089 21 6 0.000000011 0.000000602 -0.000000043 22 6 0.000000414 0.000000058 -0.000000025 23 6 0.000001238 -0.000000728 -0.000000096 24 6 0.000000469 -0.000000607 -0.000000043 25 6 0.000000200 -0.000000880 -0.000000009 26 6 0.000000676 -0.000001241 -0.000000043 27 6 0.000000353 -0.000001470 -0.000000010 28 6 -0.000000453 -0.000001410 0.000000084 29 6 -0.000000931 -0.000001092 0.000000119 30 6 -0.000000594 -0.000000809 0.000000053 31 6 -0.000000693 -0.000001778 0.000000005 32 1 0.000001004 0.000001464 -0.000000106 33 1 -0.000000677 0.000002350 0.000000052 34 1 0.000000597 -0.000000624 -0.000000052 35 1 -0.000001627 -0.000001359 0.000000181 36 1 -0.000000400 0.000000908 0.000000047 37 1 0.000001648 -0.000001046 -0.000000150 38 1 0.000001256 -0.000001282 -0.000000104 39 1 0.000000705 -0.000001780 -0.000000058 40 1 -0.000001504 -0.000001027 0.000000131 41 1 -0.000000941 -0.000000530 0.000000081 42 1 -0.000000307 0.000001905 0.000000016 43 1 0.000000690 0.000002033 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 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 0.000000287 RMS 0.000000066 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= -4.09D-12 DEPred=-1.21D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.11267949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49861 0.50139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 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 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.427938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726907 5.241239 7.313449 2 9 0 -1.081512 8.017132 3.886859 3 9 0 3.942197 9.708337 4.065588 4 8 0 3.113887 5.632787 4.849604 5 1 0 3.282242 5.418406 3.910343 6 7 0 5.206624 7.486693 0.927456 7 7 0 4.349709 6.049037 2.434267 8 7 0 4.957419 7.084193 3.062064 9 7 0 2.067089 7.504724 8.473854 10 7 0 -0.540224 9.410977 15.374004 11 6 0 4.523262 6.339413 1.157392 12 6 0 5.457269 7.928554 2.149214 13 6 0 4.960818 7.154183 4.513314 14 6 0 3.562566 6.916594 5.053943 15 6 0 2.450187 8.030536 4.955512 16 6 0 1.092323 7.559606 4.617148 17 6 0 0.152951 8.435545 4.211268 18 6 0 0.395480 9.854138 4.353759 19 6 0 1.685178 10.264581 4.333207 20 6 0 2.693334 9.394636 4.472582 21 6 0 3.119357 7.537995 6.306969 22 6 0 2.338078 6.871801 7.369177 23 6 0 1.066679 5.465540 8.879421 24 6 0 1.345878 6.720258 9.346062 25 6 0 0.942436 7.281844 10.649992 26 6 0 0.409224 6.470518 11.659524 27 6 0 0.024155 7.012958 12.874869 28 6 0 0.174695 8.386434 13.099337 29 6 0 0.712922 9.206859 12.101894 30 6 0 1.092382 8.653133 10.889268 31 6 0 -0.220594 8.953022 14.357339 32 1 0 4.143935 5.700322 0.373430 33 1 0 5.982962 8.833419 2.414349 34 1 0 0.856076 6.508033 4.713136 35 1 0 -0.443320 10.491811 4.628057 36 1 0 3.765196 8.310286 6.711896 37 1 0 0.508568 4.673567 9.356812 38 1 0 0.300975 5.402534 11.506838 39 1 0 -0.386398 6.377548 13.651132 40 1 0 0.830169 10.270070 12.277940 41 1 0 1.509560 9.282285 10.112295 42 1 0 5.360573 8.120283 4.807254 43 1 0 5.603786 6.364167 4.909182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950721 5.303750 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745876 5.079003 4.343172 0.978015 0.000000 6 N 7.611268 6.969941 4.047511 4.816613 4.108366 7 N 5.598040 5.956642 4.027127 2.744881 1.927688 8 N 5.648625 6.165983 2.987285 2.949659 2.510107 9 N 2.566248 5.587197 5.273021 4.211309 5.162843 10 N 9.354097 11.584054 12.168023 11.763938 12.726641 11 C 6.850009 6.455867 4.488306 4.014734 3.157075 12 C 6.914230 6.766306 3.022508 4.249010 3.759409 13 C 4.685967 6.135704 2.785992 2.416379 2.488797 14 C 3.358843 4.913322 2.985765 1.375219 1.905510 15 C 3.723329 3.689864 2.415176 2.490163 2.933925 16 C 3.612141 2.338420 3.611516 2.802389 3.143255 17 C 4.722759 1.343208 3.999951 4.126750 4.357309 18 C 5.640150 2.402934 3.561391 5.045334 5.310906 19 C 5.841023 3.592329 2.339906 4.874565 5.120042 20 C 5.123984 4.060794 1.350449 3.804013 4.058735 21 C 2.868276 4.871735 3.226645 2.398699 3.203592 22 C 1.742231 5.013174 4.640348 2.912951 3.868764 23 C 1.714200 6.004250 7.031566 4.523103 5.440834 24 C 2.542478 6.113673 6.599461 4.952432 5.915350 25 C 3.988983 7.097675 7.631567 6.409297 7.373599 26 C 4.704868 8.064033 8.979601 7.375093 8.331325 27 C 6.080111 9.111268 10.010972 8.709546 9.670597 28 C 6.765953 9.305063 9.876747 9.180387 10.144143 29 C 6.299486 8.492482 8.675363 8.434117 9.383778 30 C 4.982983 7.359623 7.469773 7.048866 7.997771 31 C 8.196736 10.547418 11.127420 10.608475 11.571650 32 H 7.363195 6.709477 5.453156 4.593658 3.651266 33 H 7.417475 7.262327 2.767091 4.940253 4.603715 34 H 3.020719 2.591208 4.492818 2.425364 2.778137 35 H 6.284085 2.660959 4.490318 6.026020 6.335169 36 H 3.733033 5.617592 2.998137 3.325858 4.055232 37 H 2.445799 6.605162 8.070673 5.293648 6.157278 38 H 4.432134 8.173829 9.336522 7.230785 8.160573 39 H 6.776687 9.925344 11.032386 9.501240 10.452839 40 H 7.123163 8.896095 8.800170 9.049858 9.978375 41 H 4.920450 6.860781 6.531609 6.602167 7.519053 42 H 5.270051 6.508319 2.254723 3.352167 3.524776 43 H 4.698048 6.962086 3.828316 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618610 6.149661 0.000000 10 N 15.666266 14.235550 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596662 13 C 3.609621 2.432537 1.452941 4.917563 12.381808 14 C 4.478374 2.869661 2.437475 3.778643 11.382376 15 C 4.911104 3.727090 3.281299 3.577985 10.926717 16 C 5.526900 4.202065 4.193241 3.978362 11.036428 17 C 6.101095 5.144506 5.121498 4.764451 11.226692 18 C 6.363290 5.813706 5.491117 5.028837 11.068772 19 C 5.631730 5.336339 4.736901 4.990754 11.295143 20 C 4.746030 4.253392 3.528994 4.469242 11.370891 21 C 5.770483 4.327653 3.756836 2.409101 9.955487 22 C 7.078306 5.392304 5.045521 1.301667 8.877459 23 C 9.190101 7.256636 7.183282 2.307288 7.767124 24 C 9.293315 7.566138 7.257018 1.377054 6.865379 25 C 10.618521 8.979280 8.586956 2.459694 5.389598 26 C 11.799362 10.040440 9.745717 3.737190 4.831678 27 C 13.031619 11.342211 10.983320 4.876920 3.509229 28 C 13.201687 11.689221 11.194514 5.074806 2.595170 29 C 12.166363 10.800976 10.209799 4.230095 3.509806 30 C 10.840907 9.427542 8.869341 2.846598 4.832451 31 C 14.559072 13.095054 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147059 33 H 2.151098 3.228110 2.128630 7.336013 14.520268 34 H 5.849480 4.196355 4.458589 4.074672 11.136914 35 H 7.392364 6.893772 6.575118 5.478594 10.800600 36 H 6.017954 4.873706 4.030629 2.576236 9.735516 37 H 10.051838 8.035416 8.076338 3.350232 7.729788 38 H 11.846200 9.955992 9.789007 4.091131 5.632956 39 H 13.942885 12.180176 11.882091 5.839035 3.491939 40 H 12.479344 11.273960 10.588502 4.862939 3.493083 41 H 10.062490 8.801844 8.150160 2.480937 5.648341 42 H 3.934205 3.308017 2.069228 4.966881 12.171339 43 H 4.155953 2.792350 2.085203 5.149367 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645778 4.114395 2.695700 1.577322 0.000000 16 C 5.022960 5.027879 3.891067 2.589664 1.476503 17 C 5.728835 5.713571 4.984847 3.826590 2.448515 18 C 6.293540 5.847187 5.306366 4.376055 2.812374 19 C 5.792017 4.945251 4.520711 3.905517 2.442019 20 C 4.865544 3.897021 3.187911 2.689654 1.467348 21 C 5.470438 4.785947 2.599132 1.467190 1.586449 22 C 6.606417 6.172041 3.887731 2.619482 2.679742 23 C 8.505372 8.404725 6.089230 4.792629 4.887777 24 C 8.791765 8.376044 6.050746 4.834722 4.713094 25 C 10.189208 9.647029 7.336383 6.189851 5.938094 26 C 11.279950 10.865294 8.500160 7.333229 7.179343 27 C 12.569602 12.058056 9.711137 8.584668 8.344898 28 C 12.872855 12.166364 9.906826 8.852484 8.463239 29 C 11.938303 11.099492 8.935583 7.939736 7.447994 30 C 10.575143 9.796213 7.606867 6.570266 6.118883 31 C 14.267926 13.502813 11.268881 10.247561 9.817250 32 H 1.080241 3.137399 4.463143 4.870781 5.412407 33 H 3.151307 1.079551 2.875807 4.062018 4.425226 34 H 5.110773 5.455506 4.160089 2.758290 2.217646 35 H 7.345397 6.894337 6.352765 5.386156 3.812805 36 H 5.942350 4.881280 2.756782 2.175372 2.211875 37 H 9.280264 9.329203 7.031035 5.733477 5.866052 38 H 11.216795 10.978764 8.584392 7.387165 7.378712 39 H 13.423850 12.994159 10.615818 9.476104 9.294751 40 H 12.359433 11.379096 9.330617 8.420091 7.826744 41 H 9.896120 8.990420 6.912929 5.949643 5.389255 42 H 4.146575 2.666699 1.086073 2.177739 2.915541 43 H 3.904366 3.175877 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074193 3.658808 2.644539 22 C 3.098168 4.146379 4.664843 4.599385 3.857611 23 C 4.748973 5.607805 6.339709 6.639383 6.124054 24 C 4.809514 5.543590 5.970556 6.148663 5.720029 25 C 6.041095 6.588739 6.823372 7.024967 6.759433 26 C 7.158757 7.707368 8.051290 8.348526 8.088248 27 C 8.344445 8.780565 8.989966 9.289351 9.132104 28 C 8.571652 8.888231 8.870627 9.091426 9.043280 29 C 7.673253 7.947985 7.781602 7.900415 7.884395 30 C 6.366733 6.747263 6.681389 6.777176 6.654828 31 C 9.926564 10.166123 10.062960 10.287632 10.314766 32 H 5.547829 6.175630 6.866449 6.523632 5.705721 33 H 5.513010 6.113612 6.001928 4.919470 3.920834 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715360 2.709101 37 H 5.579821 6.384008 7.202891 7.607920 7.135643 38 H 7.262715 7.902304 8.425690 8.775905 8.434513 39 H 9.230209 9.676636 9.956865 10.306512 10.140678 40 H 8.130380 8.300319 7.946986 7.990610 8.072259 41 H 5.773937 6.113875 5.893125 5.864606 5.763706 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295528 7.319423 9.048564 9.453968 10.879271 33 H 5.003083 6.456271 8.792588 8.603292 9.779576 34 H 2.953569 3.063203 4.299893 4.663577 5.987696 35 H 4.923052 5.324884 6.754080 6.299636 6.963326 36 H 1.085130 2.130239 4.480261 3.914092 4.953208 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288252 4.840328 2.737443 2.738097 2.162744 39 H 8.220322 6.865130 5.070741 4.653156 3.404466 40 H 6.953928 6.157757 5.889769 4.632821 3.404748 41 H 4.484919 3.744539 4.035302 2.679158 2.147676 42 H 2.758850 4.154230 6.485964 6.219213 7.372957 43 H 3.082866 4.119965 6.095545 6.159746 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228060 13.598484 12.713163 11.340807 33 H 11.050932 12.175547 12.169828 11.034550 9.786446 34 H 6.960847 8.219546 8.620965 7.867522 6.542316 35 H 8.144885 8.962749 8.750837 7.671130 6.703871 36 H 6.255103 7.325345 7.327817 6.258778 4.971108 37 H 2.922565 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736012 9.783803 8.717401 7.449314 43 H 8.518327 9.747070 10.032110 9.150768 7.832851 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007389 5.504131 6.080856 0.000000 35 H 9.852736 7.880554 6.996275 4.191200 0.000000 36 H 8.645948 6.865238 4.864264 3.963097 5.178131 37 H 6.621985 9.745320 9.770934 5.004973 7.557723 38 H 4.582941 11.781757 11.257411 6.905408 8.589083 39 H 2.675684 14.045637 13.147826 9.024885 9.916970 40 H 2.676307 13.175014 11.220769 8.448660 7.758328 41 H 4.595894 10.705880 8.914661 6.105279 5.945886 42 H 11.092655 5.195692 2.573310 4.785259 6.272274 43 H 11.397071 4.810914 3.530605 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591458 2.279716 0.000000 39 H 8.314097 4.705922 2.453799 0.000000 40 H 6.590598 6.321176 4.956566 4.303187 0.000000 41 H 4.194686 4.776298 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824404 10.690134 8.997627 43 H 3.227626 6.971426 8.519014 10.597366 9.609479 41 42 43 41 H 0.000000 42 H 6.657628 0.000000 43 H 7.235363 1.775806 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): 0.3258595 0.0643688 0.0619615 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 2863.8713898011 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 = 2863.8372418525 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000019 -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 3.44D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3420 2683. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001336 -0.000000259 -0.000000126 2 9 -0.000000265 -0.000001670 0.000000017 3 9 -0.000001220 0.000001137 0.000000161 4 8 0.000001063 0.000000653 -0.000000098 5 1 0.000001223 0.000000756 -0.000000126 6 7 -0.000000047 0.000002080 -0.000000050 7 7 0.000001034 0.000001373 -0.000000069 8 7 0.000000272 0.000001781 -0.000000030 9 7 0.000000041 -0.000000146 -0.000000007 10 7 -0.000000969 -0.000001981 0.000000058 11 6 0.000000719 0.000001576 -0.000000061 12 6 -0.000000329 0.000002130 0.000000045 13 6 0.000000226 0.000001700 -0.000000053 14 6 0.000000372 0.000000904 -0.000000023 15 6 -0.000000311 0.000000327 -0.000000048 16 6 0.000000032 -0.000000496 0.000000031 17 6 -0.000000463 -0.000000936 0.000000067 18 6 -0.000001345 -0.000000952 0.000000112 19 6 -0.000001437 -0.000000062 0.000000153 20 6 -0.000001009 0.000000366 0.000000075 21 6 0.000000087 0.000000499 0.000000041 22 6 0.000000380 0.000000101 -0.000000061 23 6 0.000001151 -0.000000711 -0.000000115 24 6 0.000000525 -0.000000572 -0.000000036 25 6 0.000000168 -0.000000886 0.000000001 26 6 0.000000672 -0.000001228 -0.000000064 27 6 0.000000370 -0.000001595 -0.000000019 28 6 -0.000000395 -0.000001477 -0.000000036 29 6 -0.000000891 -0.000001028 0.000000006 30 6 -0.000000619 -0.000000809 0.000000043 31 6 -0.000000795 -0.000001640 0.000000254 32 1 0.000001068 0.000001436 -0.000000109 33 1 -0.000000754 0.000002398 0.000000041 34 1 0.000000600 -0.000000605 -0.000000052 35 1 -0.000001633 -0.000001327 0.000000144 36 1 -0.000000394 0.000000897 0.000000009 37 1 0.000001641 -0.000001057 -0.000000143 38 1 0.000001279 -0.000001283 -0.000000086 39 1 0.000000736 -0.000001785 -0.000000026 40 1 -0.000001515 -0.000001012 0.000000143 41 1 -0.000000974 -0.000000526 0.000000087 42 1 -0.000000303 0.000001892 0.000000015 43 1 0.000000672 0.000002036 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000295 RMS 0.000000067 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= -4.68D-11 DEPred=-1.43D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.04869544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51530 0.48470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 -0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000328 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.725565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726941 5.241221 7.313458 2 9 0 -1.081508 8.017203 3.886929 3 9 0 3.942230 9.708330 4.065599 4 8 0 3.113871 5.632785 4.849589 5 1 0 3.282224 5.418406 3.910327 6 7 0 5.206596 7.486680 0.927437 7 7 0 4.349695 6.049018 2.434251 8 7 0 4.957409 7.084173 3.062046 9 7 0 2.067101 7.504716 8.473851 10 7 0 -0.540293 9.410989 15.373965 11 6 0 4.523237 6.339398 1.157375 12 6 0 5.457250 7.928538 2.149195 13 6 0 4.960819 7.154158 4.513296 14 6 0 3.562570 6.916582 5.053936 15 6 0 2.450207 8.030544 4.955528 16 6 0 1.092331 7.559637 4.617181 17 6 0 0.152966 8.435594 4.211323 18 6 0 0.395519 9.854182 4.353823 19 6 0 1.685223 10.264606 4.333255 20 6 0 2.693367 9.394644 4.472608 21 6 0 3.119385 7.537977 6.306973 22 6 0 2.338101 6.871788 7.369180 23 6 0 1.066705 5.465526 8.879426 24 6 0 1.345892 6.720250 9.346060 25 6 0 0.942435 7.281840 10.649983 26 6 0 0.409294 6.470502 11.659543 27 6 0 0.024207 7.012946 12.874881 28 6 0 0.174659 8.386438 13.099313 29 6 0 0.712817 9.206875 12.101842 30 6 0 1.092294 8.653145 10.889224 31 6 0 -0.220647 8.953029 14.357307 32 1 0 4.143905 5.700309 0.373415 33 1 0 5.982945 8.833402 2.414328 34 1 0 0.856069 6.508067 4.713163 35 1 0 -0.443267 10.491866 4.628138 36 1 0 3.765241 8.310253 6.711900 37 1 0 0.508593 4.673554 9.356818 38 1 0 0.301119 5.402507 11.506885 39 1 0 -0.386289 6.377528 13.651167 40 1 0 0.829995 10.270097 12.277861 41 1 0 1.509419 9.282305 10.112229 42 1 0 5.360587 8.120253 4.807236 43 1 0 5.603783 6.364134 4.909156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228247 0.000000 3 F 5.950728 5.303751 0.000000 4 O 2.854391 4.920708 4.232126 0.000000 5 H 3.745878 5.079020 4.343175 0.978015 0.000000 6 N 7.611265 6.969957 4.047519 4.816607 4.108358 7 N 5.598039 5.956676 4.027144 2.744880 1.927684 8 N 5.648620 6.165995 2.987291 2.949656 2.510101 9 N 2.566249 5.587149 5.273017 4.211310 5.162845 10 N 9.354095 11.583936 12.168015 11.763938 12.726640 11 C 6.850009 6.455901 4.488322 4.014730 3.157069 12 C 6.914224 6.766309 3.022508 4.249004 3.759400 13 C 4.685958 6.135707 2.785992 2.416379 2.488793 14 C 3.358841 4.913322 2.985767 1.375218 1.905510 15 C 3.723342 3.689864 2.415175 2.490165 2.933933 16 C 3.612160 2.338420 3.611516 2.802392 3.143269 17 C 4.722781 1.343208 3.999952 4.126752 4.357324 18 C 5.640172 2.402934 3.561391 5.045336 5.310919 19 C 5.841041 3.592329 2.339906 4.874567 5.120052 20 C 5.123996 4.060794 1.350449 3.804015 4.058742 21 C 2.868275 4.871732 3.226648 2.398699 3.203593 22 C 1.742232 5.013160 4.640350 2.912952 3.868766 23 C 1.714200 6.004240 7.031569 4.523102 5.440836 24 C 2.542478 6.113630 6.599459 4.952432 5.915350 25 C 3.988982 7.097606 7.631562 6.409298 7.373600 26 C 4.704868 8.064013 8.979596 7.375092 8.331325 27 C 6.080110 9.111225 10.010966 8.709546 9.670598 28 C 6.765950 9.304961 9.876739 9.180388 10.144143 29 C 6.299483 8.492333 8.675355 8.434119 9.383777 30 C 4.982981 7.359482 7.469766 7.048868 7.997770 31 C 8.196733 10.547307 11.127412 10.608475 11.571649 32 H 7.363197 6.709524 5.453175 4.593654 3.651261 33 H 7.417467 7.262316 2.767077 4.940246 4.603706 34 H 3.020737 2.591208 4.492817 2.425366 2.778153 35 H 6.284109 2.660959 4.490318 6.026022 6.335182 36 H 3.733028 5.617590 2.998142 3.325857 4.055231 37 H 2.445800 6.605157 8.070677 5.293648 6.157280 38 H 4.432134 8.173862 9.336517 7.230781 8.160572 39 H 6.776687 9.925332 11.032381 9.501239 10.452840 40 H 7.123160 8.895905 8.800161 9.049861 9.978375 41 H 4.920447 6.860594 6.531600 6.602170 7.519052 42 H 5.270043 6.508316 2.254718 3.352167 3.524772 43 H 4.698032 6.962090 3.828314 2.595781 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618615 6.149665 0.000000 10 N 15.666266 14.235556 13.682915 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805216 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596669 13 C 3.609621 2.432537 1.452941 4.917570 12.381828 14 C 4.478373 2.869666 2.437476 3.778644 11.382379 15 C 4.911108 3.727108 3.281303 3.577969 10.926690 16 C 5.526908 4.202091 4.193249 3.978329 11.036366 17 C 6.101109 5.144538 5.121509 4.764409 11.226601 18 C 6.363305 5.813737 5.491127 5.028798 11.068682 19 C 5.631743 5.336366 4.736911 4.990728 11.295082 20 C 4.746039 4.253415 3.529001 4.469226 11.370858 21 C 5.770484 4.327659 3.756837 2.409102 9.955490 22 C 7.078306 5.392308 5.045522 1.301668 8.877459 23 C 9.190098 7.256636 7.183280 2.307289 7.767120 24 C 9.293313 7.566141 7.257019 1.377054 6.865378 25 C 10.618519 8.979284 8.586961 2.459695 5.389597 26 C 11.799357 10.040439 9.745712 3.737185 4.831678 27 C 13.031615 11.342211 10.983319 4.876917 3.509229 28 C 13.201686 11.689226 11.194522 5.074807 2.595170 29 C 12.166366 10.800985 10.209816 4.230100 3.509806 30 C 10.840909 9.427550 8.869357 2.846605 4.832451 31 C 14.559072 13.095059 12.565342 6.476608 1.159954 32 H 2.151133 2.100236 3.131389 8.554885 16.147054 33 H 2.151098 3.228110 2.128630 7.336011 14.520277 34 H 5.849486 4.196378 4.458595 4.074639 11.136853 35 H 7.392380 6.893803 6.575128 5.478551 10.800487 36 H 6.017956 4.873711 4.030630 2.576245 9.735533 37 H 10.051835 8.035415 8.076336 3.350232 7.729780 38 H 11.846190 9.955985 9.788991 4.091121 5.632957 39 H 13.942879 12.180175 11.882085 5.839030 3.491939 40 H 12.479350 11.273972 10.588527 4.862947 3.493082 41 H 10.062494 8.801855 8.150184 2.480950 5.648341 42 H 3.934205 3.308017 2.069228 4.966891 12.171366 43 H 4.155954 2.792344 2.085203 5.149379 12.511804 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054529 3.612671 1.517839 0.000000 15 C 4.645792 4.114392 2.695699 1.577322 0.000000 16 C 5.022982 5.027879 3.891068 2.589663 1.476503 17 C 5.728866 5.713573 4.984849 3.826590 2.448515 18 C 6.293571 5.847188 5.306367 4.376056 2.812374 19 C 5.792045 4.945252 4.520711 3.905519 2.442020 20 C 4.865565 3.897020 3.187910 2.689656 1.467348 21 C 5.470443 4.785945 2.599130 1.467190 1.586450 22 C 6.606419 6.172039 3.887732 2.619482 2.679739 23 C 8.505371 8.404721 6.089228 4.792628 4.887778 24 C 8.791764 8.376043 6.050751 4.834722 4.713083 25 C 10.189207 9.647030 7.336392 6.189852 5.938077 26 C 11.279948 10.865287 8.500154 7.333224 7.179337 27 C 12.569601 12.058052 9.711137 8.584665 8.344887 28 C 12.872854 12.166369 9.906843 8.852486 8.463215 29 C 11.938303 11.099504 8.935615 7.939743 7.447959 30 C 10.575143 9.796224 7.606898 6.570273 6.118848 31 C 14.267926 13.502819 11.268899 10.247564 9.817225 32 H 1.080241 3.137398 4.463142 4.870785 5.412426 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110792 5.455505 4.160090 2.758289 2.217645 35 H 7.345430 6.894339 6.352765 5.386157 3.812805 36 H 5.942354 4.881279 2.756778 2.175371 2.211876 37 H 9.280262 9.329199 7.031033 5.733476 5.866055 38 H 11.216791 10.978747 8.584369 7.387154 7.378715 39 H 13.423849 12.994150 10.615809 9.476099 9.294746 40 H 12.359435 11.379116 9.330662 8.420102 7.826701 41 H 9.896120 8.990438 6.912975 5.949656 5.389207 42 H 4.146575 2.666699 1.086073 2.177740 2.915536 43 H 3.904362 3.175880 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741270 4.074192 3.658809 2.644541 22 C 3.098157 4.146367 4.664834 4.599381 3.857609 23 C 4.748968 5.607799 6.339706 6.639383 6.124055 24 C 4.809487 5.543554 5.970525 6.148644 5.720018 25 C 6.041055 6.588684 6.823320 7.024934 6.759414 26 C 7.158744 7.707351 8.051275 8.348516 8.088240 27 C 8.344422 8.780532 8.989935 9.289330 9.132091 28 C 8.571598 8.888152 8.870550 9.091375 9.043252 29 C 7.673173 7.947867 7.781484 7.900337 7.884355 30 C 6.366654 6.747149 6.681276 6.777101 6.654789 31 C 9.926506 10.166037 10.062874 10.287575 10.314736 32 H 5.547860 6.175671 6.866491 6.523668 5.705747 33 H 5.512998 6.113600 6.001913 4.919455 3.920820 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393094 3.715363 2.709104 37 H 5.579820 6.384006 7.202892 7.607924 7.135645 38 H 7.262730 7.902328 8.425712 8.775917 8.434516 39 H 9.230201 9.676625 9.956855 10.306504 10.140671 40 H 8.130279 8.300169 7.946832 7.990508 8.072208 41 H 5.773829 6.113720 5.892967 5.864501 5.763651 42 H 4.309109 5.251083 5.278636 4.281496 2.974914 43 H 4.676288 5.872761 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028402 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492866 5.521981 4.950444 3.765425 2.422061 30 C 5.133198 4.137146 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229643 32 H 6.295535 7.319427 9.048564 9.453967 10.879269 33 H 5.003077 6.456266 8.792582 8.603289 9.779576 34 H 2.953564 3.063190 4.299884 4.663548 5.987655 35 H 4.923051 5.324874 6.754078 6.299601 6.963265 36 H 1.085130 2.130241 4.480261 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211367 2.943408 38 H 6.288239 4.840319 2.737450 2.738095 2.162743 39 H 8.220315 6.865126 5.070744 4.653156 3.404466 40 H 6.953941 6.157762 5.889762 4.632821 3.404748 41 H 4.484935 3.744546 4.035294 2.679157 2.147676 42 H 2.758848 4.154232 6.485964 6.219221 7.372971 43 H 3.082861 4.119965 6.095541 6.159754 7.451675 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598480 12.713157 11.340802 33 H 11.050922 12.175540 12.169834 11.034567 9.786461 34 H 6.960834 8.219522 8.620911 7.867443 6.542238 35 H 8.144869 8.962711 8.750741 7.670984 6.703734 36 H 6.255096 7.325344 7.327832 6.258810 4.971141 37 H 2.922571 4.252546 5.282355 5.303571 4.304197 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613425 9.736014 9.783825 8.717442 7.449353 43 H 8.518319 9.747071 10.032137 9.150818 7.832899 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458589 4.166973 0.000000 34 H 10.007331 5.504157 6.080845 0.000000 35 H 9.852630 7.880598 6.996260 4.191200 0.000000 36 H 8.645965 6.865245 4.864260 3.963093 5.178131 37 H 6.621978 9.745319 9.770928 5.004968 7.557725 38 H 4.582941 11.781759 11.257388 6.905425 8.589112 39 H 2.675683 14.045639 13.147814 9.024877 9.916959 40 H 2.676306 13.175006 11.220796 8.448562 7.758134 41 H 4.595894 10.705872 8.914686 6.105176 5.945694 42 H 11.092680 5.195692 2.573309 4.785256 6.272268 43 H 11.397102 4.810909 3.530611 4.753936 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591434 2.279738 0.000000 39 H 8.314087 4.705929 2.453801 0.000000 40 H 6.590643 6.321161 4.956566 4.303187 0.000000 41 H 4.194741 4.776283 4.296264 4.955353 2.475341 42 H 2.491782 7.491346 8.824379 10.690125 8.997684 43 H 3.227616 6.971421 8.518979 10.597353 9.609548 41 42 43 41 H 0.000000 42 H 6.657688 0.000000 43 H 7.235434 1.775805 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): 0.3258606 0.0643691 0.0619615 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 2863.8720906565 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 = 2863.8379426938 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000033 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 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1271 225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001350 -0.000000170 -0.000000103 2 9 -0.000000228 -0.000001643 0.000000056 3 9 -0.000001282 0.000001169 0.000000127 4 8 0.000000958 0.000000645 -0.000000018 5 1 0.000001187 0.000000662 -0.000000271 6 7 -0.000000004 0.000001750 0.000000085 7 7 0.000000919 0.000001649 -0.000000169 8 7 0.000000338 0.000001746 0.000000240 9 7 0.000000022 -0.000000176 -0.000000012 10 7 -0.000000940 -0.000002044 0.000000072 11 6 0.000000626 0.000001646 -0.000000403 12 6 -0.000000286 0.000002168 0.000000075 13 6 0.000000289 0.000001597 -0.000000006 14 6 0.000000753 0.000001232 0.000000003 15 6 -0.000000511 0.000000003 0.000000165 16 6 0.000000068 -0.000000540 -0.000000060 17 6 -0.000000521 -0.000000888 -0.000000004 18 6 -0.000001260 -0.000000920 0.000000112 19 6 -0.000001395 -0.000000330 0.000000232 20 6 -0.000000925 0.000000670 -0.000000093 21 6 -0.000000174 0.000000647 -0.000000033 22 6 0.000000505 0.000000009 -0.000000077 23 6 0.000001140 -0.000000649 -0.000000042 24 6 0.000000506 -0.000000639 -0.000000023 25 6 0.000000233 -0.000000911 -0.000000022 26 6 0.000000600 -0.000001140 -0.000000008 27 6 0.000000406 -0.000001570 -0.000000172 28 6 -0.000000414 -0.000001432 0.000000134 29 6 -0.000000890 -0.000001191 0.000000054 30 6 -0.000000557 -0.000000779 0.000000085 31 6 -0.000000832 -0.000001553 0.000000091 32 1 0.000001022 0.000001435 -0.000000146 33 1 -0.000000703 0.000002408 0.000000035 34 1 0.000000565 -0.000000674 -0.000000026 35 1 -0.000001669 -0.000001308 0.000000160 36 1 -0.000000422 0.000000976 0.000000043 37 1 0.000001652 -0.000001090 -0.000000136 38 1 0.000001208 -0.000001313 -0.000000121 39 1 0.000000680 -0.000001786 -0.000000032 40 1 -0.000001471 -0.000000998 0.000000160 41 1 -0.000000930 -0.000000536 0.000000093 42 1 -0.000000289 0.000001876 0.000000022 43 1 0.000000674 0.000001992 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 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 0.000000217 RMS 0.000000058 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= 1.55D-11 DEPred=-3.73D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.77343780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65916 0.34084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -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 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.323755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241235 7.313449 2 9 0 -1.081506 8.017168 3.886872 3 9 0 3.942217 9.708337 4.065603 4 8 0 3.113877 5.632788 4.849598 5 1 0 3.282240 5.418403 3.910339 6 7 0 5.206601 7.486687 0.927450 7 7 0 4.349722 6.049014 2.434266 8 7 0 4.957417 7.084181 3.062060 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540242 9.410975 15.373995 11 6 0 4.523261 6.339394 1.157390 12 6 0 5.457244 7.928553 2.149208 13 6 0 4.960818 7.154171 4.513310 14 6 0 3.562567 6.916590 5.053941 15 6 0 2.450195 8.030542 4.955517 16 6 0 1.092327 7.559623 4.617155 17 6 0 0.152960 8.435571 4.211281 18 6 0 0.395500 9.854161 4.353776 19 6 0 1.685202 10.264596 4.333224 20 6 0 2.693351 9.394643 4.472594 21 6 0 3.119365 7.537989 6.306970 22 6 0 2.338082 6.871798 7.369177 23 6 0 1.066680 5.465537 8.879420 24 6 0 1.345879 6.720256 9.346060 25 6 0 0.942434 7.281842 10.649989 26 6 0 0.409260 6.470509 11.659535 27 6 0 0.024187 7.012949 12.874879 28 6 0 0.174684 8.386432 13.099331 29 6 0 0.712875 9.206865 12.101874 30 6 0 1.092339 8.653138 10.889249 31 6 0 -0.220609 8.953021 14.357331 32 1 0 4.143943 5.700296 0.373430 33 1 0 5.982922 8.833427 2.414339 34 1 0 0.856072 6.508052 4.713140 35 1 0 -0.443294 10.491840 4.628077 36 1 0 3.765211 8.310273 6.711898 37 1 0 0.508567 4.673566 9.356811 38 1 0 0.301046 5.402520 11.506862 39 1 0 -0.386336 6.377534 13.651153 40 1 0 0.830089 10.270081 12.277907 41 1 0 1.509489 9.282296 10.112265 42 1 0 5.360580 8.120268 4.807249 43 1 0 5.603782 6.364151 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228235 0.000000 3 F 5.950721 5.303752 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745877 5.079016 4.343180 0.978015 0.000000 6 N 7.611260 6.969927 4.047518 4.816604 4.108356 7 N 5.598042 5.956672 4.027154 2.744883 1.927688 8 N 5.648622 6.165985 2.987294 2.949656 2.510102 9 N 2.566248 5.587186 5.273015 4.211309 5.162846 10 N 9.354096 11.584026 12.168015 11.763937 12.726642 11 C 6.850007 6.455883 4.488329 4.014730 3.157070 12 C 6.914221 6.766283 3.022501 4.249001 3.759399 13 C 4.685964 6.135704 2.785993 2.416379 2.488793 14 C 3.358842 4.913322 2.985766 1.375219 1.905512 15 C 3.723334 3.689863 2.415175 2.490164 2.933934 16 C 3.612149 2.338420 3.611517 2.802389 3.143267 17 C 4.722769 1.343208 3.999953 4.126750 4.357322 18 C 5.640160 2.402934 3.561391 5.045334 5.310918 19 C 5.841030 3.592330 2.339906 4.874566 5.120053 20 C 5.123988 4.060794 1.350449 3.804014 4.058744 21 C 2.868276 4.871735 3.226643 2.398698 3.203594 22 C 1.742231 5.013173 4.640345 2.912951 3.868766 23 C 1.714200 6.004253 7.031564 4.523103 5.440836 24 C 2.542478 6.113666 6.599456 4.952431 5.915351 25 C 3.988982 7.097661 7.631560 6.409297 7.373600 26 C 4.704868 8.064045 8.979594 7.375091 8.331325 27 C 6.080110 9.111272 10.010965 8.709545 9.670598 28 C 6.765951 9.305039 9.876739 9.180387 10.144144 29 C 6.299484 8.492434 8.675354 8.434118 9.383780 30 C 4.982982 7.359575 7.469765 7.048867 7.997773 31 C 8.196734 10.547391 11.127411 10.608474 11.571651 32 H 7.363195 6.709507 5.453185 4.593655 3.651263 33 H 7.417462 7.262284 2.767059 4.940242 4.603704 34 H 3.020727 2.591208 4.492819 2.425364 2.778149 35 H 6.284096 2.660958 4.490318 6.026020 6.335181 36 H 3.733031 5.617593 2.998131 3.325857 4.055232 37 H 2.445800 6.605167 8.070672 5.293648 6.157280 38 H 4.432134 8.173865 9.336515 7.230782 8.160571 39 H 6.776687 9.925364 11.032379 9.501238 10.452839 40 H 7.123161 8.896026 8.800161 9.049859 9.978378 41 H 4.920448 6.860708 6.531600 6.602169 7.519056 42 H 5.270049 6.508318 2.254719 3.352167 3.524773 43 H 4.698042 6.962087 3.828315 2.595779 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618618 6.149662 0.000000 10 N 15.666261 14.235559 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188457 14.596658 13 C 3.609621 2.432536 1.452941 4.917565 12.381814 14 C 4.478368 2.869669 2.437475 3.778643 11.382377 15 C 4.911097 3.727112 3.281302 3.577980 10.926710 16 C 5.526888 4.202091 4.193243 3.978354 11.036412 17 C 6.101082 5.144535 5.121500 4.764441 11.226671 18 C 6.363280 5.813737 5.491120 5.028828 11.068751 19 C 5.631725 5.336370 4.736907 4.990747 11.295127 20 C 4.746026 4.253420 3.528999 4.469236 11.370881 21 C 5.770478 4.327663 3.756836 2.409101 9.955488 22 C 7.078300 5.392311 5.045521 1.301668 8.877459 23 C 9.190093 7.256640 7.183280 2.307288 7.767122 24 C 9.293308 7.566144 7.257017 1.377054 6.865379 25 C 10.618514 8.979287 8.586957 2.459695 5.389598 26 C 11.799353 10.040443 9.745712 3.737187 4.831677 27 C 13.031611 11.342214 10.983317 4.876918 3.509229 28 C 13.201681 11.689229 11.194516 5.074806 2.595170 29 C 12.166360 10.800987 10.209807 4.230098 3.509806 30 C 10.840904 9.427553 8.869349 2.846601 4.832451 31 C 14.559067 13.095062 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554888 16.147064 33 H 2.151098 3.228110 2.128630 7.336000 14.520258 34 H 5.849468 4.196376 4.458589 4.074663 11.136898 35 H 7.392354 6.893803 6.575122 5.478585 10.800575 36 H 6.017951 4.873714 4.030630 2.576239 9.735522 37 H 10.051830 8.035419 8.076337 3.350232 7.729784 38 H 11.846187 9.955989 9.788996 4.091125 5.632956 39 H 13.942876 12.180178 11.882085 5.839032 3.491938 40 H 12.479343 11.273975 10.588515 4.862943 3.493083 41 H 10.062488 8.801858 8.150173 2.480944 5.648341 42 H 3.934206 3.308018 2.069228 4.966885 12.171349 43 H 4.155957 2.792339 2.085202 5.149370 12.511779 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054529 3.612665 1.517839 0.000000 15 C 4.645789 4.114379 2.695701 1.577323 0.000000 16 C 5.022972 5.027860 3.891067 2.589664 1.476502 17 C 5.728852 5.713549 4.984848 3.826590 2.448514 18 C 6.293559 5.847165 5.306366 4.376055 2.812374 19 C 5.792039 4.945233 4.520712 3.905518 2.442020 20 C 4.865563 3.897006 3.187912 2.689655 1.467348 21 C 5.470442 4.785939 2.599131 1.467190 1.586450 22 C 6.606418 6.172032 3.887732 2.619482 2.679741 23 C 8.505371 8.404716 6.089229 4.792629 4.887778 24 C 8.791765 8.376036 6.050747 4.834722 4.713091 25 C 10.189209 9.647022 7.336385 6.189851 5.938090 26 C 11.279949 10.865282 8.500153 7.333226 7.179344 27 C 12.569602 12.058046 9.711133 8.584666 8.344897 28 C 12.872857 12.166359 9.906831 8.852484 8.463233 29 C 11.938307 11.099490 8.935596 7.939739 7.447982 30 C 10.575147 9.796211 7.606881 6.570270 6.118870 31 C 14.267929 13.502808 11.268886 10.247562 9.817243 32 H 1.080241 3.137399 4.463142 4.870785 5.412425 33 H 3.151307 1.079551 2.875808 4.062004 4.425197 34 H 5.110781 5.455489 4.160090 2.758290 2.217646 35 H 7.345417 6.894316 6.352766 5.386157 3.812805 36 H 5.942354 4.881274 2.756781 2.175371 2.211875 37 H 9.280261 9.329195 7.031034 5.733477 5.866054 38 H 11.216791 10.978748 8.584377 7.387158 7.378716 39 H 13.423849 12.994146 10.615809 9.476100 9.294753 40 H 12.359439 11.379098 9.330638 8.420096 7.826729 41 H 9.896125 8.990421 6.912951 5.949650 5.389236 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904361 3.175886 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098166 4.146378 4.664842 4.599385 3.857610 23 C 4.748974 5.607808 6.339712 6.639385 6.124054 24 C 4.809508 5.543583 5.970551 6.148659 5.720025 25 C 6.041086 6.588727 6.823361 7.024959 6.759426 26 C 7.158761 7.707376 8.051298 8.348530 8.088247 27 C 8.344446 8.780567 8.989969 9.289351 9.132102 28 C 8.571638 8.888212 8.870609 9.091413 9.043271 29 C 7.673227 7.947947 7.781564 7.900388 7.884380 30 C 6.366706 6.747224 6.681351 6.777149 6.654812 31 C 9.926549 10.166103 10.062939 10.287617 10.314757 32 H 5.547851 6.175659 6.866481 6.523665 5.705748 33 H 5.512975 6.113570 6.001882 4.919427 3.920798 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709100 37 H 5.579824 6.384012 7.202896 7.607924 7.135644 38 H 7.262732 7.902330 8.425714 8.775918 8.434517 39 H 9.230217 9.676650 9.956878 10.306519 10.140678 40 H 8.130343 8.300265 7.946931 7.990572 8.072239 41 H 5.773895 6.113815 5.893063 5.864564 5.763683 42 H 4.309112 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765425 2.422061 30 C 5.133193 4.137144 3.768404 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295536 7.319428 9.048565 9.453971 10.879274 33 H 5.003068 6.456258 8.792576 8.603279 9.779563 34 H 2.953568 3.063201 4.299893 4.663571 5.987687 35 H 4.923054 5.324884 6.754085 6.299631 6.963315 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035298 2.679158 2.147676 42 H 2.758851 4.154232 6.485965 6.219217 7.372963 43 H 3.082864 4.119965 6.095543 6.159747 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912902 13.228063 13.598488 12.713168 11.340812 33 H 11.050915 12.175531 12.169818 11.034545 9.786439 34 H 6.960852 8.219546 8.620951 7.867496 6.542289 35 H 8.144897 8.962754 8.750816 7.671084 6.703825 36 H 6.255097 7.325342 7.327822 6.258791 4.971123 37 H 2.922569 4.252546 5.282359 5.303576 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736010 9.783811 8.717419 7.449332 43 H 8.518317 9.747064 10.032116 9.150787 7.832870 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458571 4.166973 0.000000 34 H 10.007374 5.504148 6.080826 0.000000 35 H 9.852712 7.880587 6.996229 4.191200 0.000000 36 H 8.645954 6.865245 4.864252 3.963096 5.178133 37 H 6.621981 9.745319 9.770922 5.004975 7.557730 38 H 4.582941 11.781758 11.257388 6.905426 8.589115 39 H 2.675684 14.045640 13.147808 9.024893 9.916989 40 H 2.676306 13.175019 11.220768 8.448624 7.758259 41 H 4.595894 10.705885 8.914659 6.105239 5.945812 42 H 11.092664 5.195693 2.573310 4.785258 6.272273 43 H 11.397079 4.810907 3.530620 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591444 2.279728 0.000000 39 H 8.314089 4.705926 2.453800 0.000000 40 H 6.590618 6.321168 4.956566 4.303187 0.000000 41 H 4.194712 4.776290 4.296265 4.955353 2.475340 42 H 2.491785 7.491348 8.824389 10.690126 8.997654 43 H 3.227622 6.971424 8.518990 10.597352 9.609508 41 42 43 41 H 0.000000 42 H 6.657657 0.000000 43 H 7.235395 1.775805 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): 0.3258596 0.0643689 0.0619615 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 2863.8714757714 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 = 2863.8373278202 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000002 -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 3.11D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3173 3107. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1177 221. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001294 -0.000000306 -0.000000123 2 9 -0.000000236 -0.000001664 0.000000025 3 9 -0.000001180 0.000001153 0.000000079 4 8 0.000001166 0.000000620 -0.000000148 5 1 0.000001201 0.000000859 -0.000000029 6 7 0.000000058 0.000002078 0.000000005 7 7 0.000000772 0.000001424 -0.000000074 8 7 0.000000260 0.000001764 -0.000000113 9 7 0.000000065 -0.000000111 -0.000000009 10 7 -0.000001025 -0.000001906 0.000000154 11 6 0.000000699 0.000001636 -0.000000018 12 6 -0.000000127 0.000002062 -0.000000075 13 6 0.000000226 0.000001717 -0.000000053 14 6 0.000000271 0.000000789 -0.000000014 15 6 -0.000000151 0.000000255 -0.000000030 16 6 -0.000000036 -0.000000418 -0.000000008 17 6 -0.000000477 -0.000001088 0.000000092 18 6 -0.000001223 -0.000000799 0.000000133 19 6 -0.000001582 -0.000000048 0.000000104 20 6 -0.000001045 0.000000309 0.000000179 21 6 -0.000000008 0.000000638 -0.000000089 22 6 0.000000419 0.000000035 0.000000027 23 6 0.000001271 -0.000000740 -0.000000137 24 6 0.000000474 -0.000000568 -0.000000039 25 6 0.000000184 -0.000000847 -0.000000022 26 6 0.000000648 -0.000001245 -0.000000074 27 6 0.000000319 -0.000001442 0.000000046 28 6 -0.000000448 -0.000001419 0.000000070 29 6 -0.000000903 -0.000001074 0.000000135 30 6 -0.000000569 -0.000000835 0.000000066 31 6 -0.000000679 -0.000001830 -0.000000033 32 1 0.000001021 0.000001451 -0.000000082 33 1 -0.000000706 0.000002351 0.000000077 34 1 0.000000609 -0.000000606 -0.000000055 35 1 -0.000001643 -0.000001370 0.000000148 36 1 -0.000000436 0.000000890 0.000000062 37 1 0.000001641 -0.000001047 -0.000000156 38 1 0.000001250 -0.000001276 -0.000000101 39 1 0.000000721 -0.000001770 -0.000000065 40 1 -0.000001508 -0.000001042 0.000000131 41 1 -0.000000952 -0.000000532 0.000000079 42 1 -0.000000312 0.000001916 0.000000023 43 1 0.000000676 0.000002038 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 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 0.000000104 RMS 0.000000030 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= 1.50D-11 DEPred=-1.32D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.17221096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.341812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726930 5.241226 7.313456 2 9 0 -1.081507 8.017180 3.886901 3 9 0 3.942222 9.708332 4.065599 4 8 0 3.113875 5.632785 4.849594 5 1 0 3.282228 5.418406 3.910333 6 7 0 5.206604 7.486686 0.927444 7 7 0 4.349697 6.049025 2.434256 8 7 0 4.957411 7.084179 3.062052 9 7 0 2.067096 7.504719 8.473852 10 7 0 -0.540270 9.410984 15.373979 11 6 0 4.523243 6.339405 1.157381 12 6 0 5.457256 7.928543 2.149202 13 6 0 4.960819 7.154164 4.513302 14 6 0 3.562569 6.916586 5.053939 15 6 0 2.450201 8.030541 4.955523 16 6 0 1.092329 7.559627 4.617169 17 6 0 0.152962 8.435578 4.211302 18 6 0 0.395508 9.854168 4.353797 19 6 0 1.685211 10.264598 4.333236 20 6 0 2.693358 9.394642 4.472600 21 6 0 3.119375 7.537983 6.306972 22 6 0 2.338093 6.871792 7.369179 23 6 0 1.066697 5.465530 8.879426 24 6 0 1.345887 6.720252 9.346061 25 6 0 0.942435 7.281841 10.649987 26 6 0 0.409274 6.470507 11.659539 27 6 0 0.024193 7.012950 12.874879 28 6 0 0.174671 8.386436 13.099321 29 6 0 0.712848 9.206870 12.101859 30 6 0 1.092320 8.653141 10.889238 31 6 0 -0.220630 8.953027 14.357318 32 1 0 4.143911 5.700317 0.373420 33 1 0 5.982952 8.833407 2.414337 34 1 0 0.856071 6.508057 4.713154 35 1 0 -0.443282 10.491849 4.628104 36 1 0 3.765226 8.310263 6.711899 37 1 0 0.508586 4.673558 9.356818 38 1 0 0.301077 5.402515 11.506873 39 1 0 -0.386319 6.377533 13.651159 40 1 0 0.830047 10.270089 12.277885 41 1 0 1.509460 9.282299 10.112249 42 1 0 5.360584 8.120260 4.807244 43 1 0 5.603782 6.364142 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950725 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745877 5.079012 4.343174 0.978015 0.000000 6 N 7.611266 6.969946 4.047516 4.816609 4.108361 7 N 5.598039 5.956660 4.027138 2.744881 1.927686 8 N 5.648621 6.165988 2.987288 2.949657 2.510104 9 N 2.566249 5.587168 5.273017 4.211310 5.162844 10 N 9.354096 11.583980 12.168016 11.763938 12.726640 11 C 6.850009 6.455883 4.488316 4.014732 3.157072 12 C 6.914226 6.766305 3.022508 4.249006 3.759404 13 C 4.685961 6.135705 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723338 3.689864 2.415175 2.490164 2.933930 16 C 3.612156 2.338420 3.611516 2.802390 3.143264 17 C 4.722777 1.343208 3.999952 4.126751 4.357317 18 C 5.640168 2.402934 3.561391 5.045335 5.310913 19 C 5.841037 3.592329 2.339906 4.874566 5.120048 20 C 5.123993 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871733 3.226646 2.398699 3.203593 22 C 1.742231 5.013167 4.640348 2.912951 3.868765 23 C 1.714200 6.004249 7.031567 4.523102 5.440835 24 C 2.542478 6.113648 6.599458 4.952432 5.915350 25 C 3.988983 7.097633 7.631562 6.409297 7.373599 26 C 4.704868 8.064027 8.979596 7.375092 8.331325 27 C 6.080110 9.111246 10.010966 8.709545 9.670597 28 C 6.765951 9.305000 9.876740 9.180387 10.144143 29 C 6.299484 8.492385 8.675355 8.434118 9.383777 30 C 4.982982 7.359531 7.469766 7.048867 7.997770 31 C 8.196734 10.547349 11.127412 10.608475 11.571649 32 H 7.363197 6.709501 5.453169 4.593656 3.651263 33 H 7.417469 7.262317 2.767081 4.940249 4.603710 34 H 3.020733 2.591208 4.492818 2.425365 2.778147 35 H 6.284106 2.660958 4.490318 6.026021 6.335176 36 H 3.733029 5.617592 2.998137 3.325857 4.055232 37 H 2.445800 6.605165 8.070675 5.293648 6.157279 38 H 4.432134 8.173860 9.336517 7.230782 8.160572 39 H 6.776687 9.925344 11.032381 9.501239 10.452839 40 H 7.123161 8.895969 8.800162 9.049860 9.978375 41 H 4.920448 6.860656 6.531601 6.602169 7.519052 42 H 5.270045 6.508318 2.254720 3.352167 3.524774 43 H 4.698036 6.962087 3.828315 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149663 0.000000 10 N 15.666265 14.235553 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188464 14.596666 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478373 2.869664 2.437476 3.778644 11.382378 15 C 4.911105 3.727101 3.281301 3.577974 10.926700 16 C 5.526903 4.202080 4.193245 3.978340 11.036388 17 C 6.101099 5.144523 5.121502 4.764425 11.226636 18 C 6.363294 5.813722 5.491120 5.028814 11.068717 19 C 5.631734 5.336354 4.736905 4.990738 11.295106 20 C 4.746033 4.253405 3.528997 4.469232 11.370870 21 C 5.770483 4.327657 3.756836 2.409102 9.955489 22 C 7.078305 5.392306 5.045521 1.301667 8.877459 23 C 9.190099 7.256637 7.183281 2.307289 7.767121 24 C 9.293313 7.566140 7.257018 1.377054 6.865378 25 C 10.618519 8.979282 8.586959 2.459695 5.389598 26 C 11.799358 10.040439 9.745713 3.737187 4.831677 27 C 13.031616 11.342211 10.983319 4.876917 3.509229 28 C 13.201685 11.689224 11.194519 5.074807 2.595170 29 C 12.166364 10.800982 10.209811 4.230099 3.509806 30 C 10.840908 9.427547 8.869352 2.846603 4.832451 31 C 14.559071 13.095057 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147055 33 H 2.151098 3.228110 2.128630 7.336011 14.520273 34 H 5.849484 4.196369 4.458593 4.074649 11.136873 35 H 7.392368 6.893788 6.575122 5.478570 10.800533 36 H 6.017954 4.873709 4.030629 2.576242 9.735528 37 H 10.051836 8.035416 8.076337 3.350232 7.729783 38 H 11.846192 9.955987 9.788996 4.091124 5.632956 39 H 13.942880 12.180175 11.882086 5.839031 3.491938 40 H 12.479347 11.273968 10.588519 4.862944 3.493083 41 H 10.062492 8.801851 8.150177 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171357 43 H 4.155953 2.792346 2.085203 5.149376 12.511794 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645786 4.114392 2.695700 1.577322 0.000000 16 C 5.022972 5.027877 3.891067 2.589663 1.476503 17 C 5.728850 5.713569 4.984848 3.826590 2.448515 18 C 6.293554 5.847184 5.306366 4.376055 2.812374 19 C 5.792031 4.945248 4.520711 3.905518 2.442020 20 C 4.865555 3.897019 3.187911 2.689655 1.467348 21 C 5.470441 4.785945 2.599131 1.467190 1.586449 22 C 6.606418 6.172039 3.887732 2.619482 2.679740 23 C 8.505372 8.404722 6.089229 4.792628 4.887779 24 C 8.791764 8.376043 6.050749 4.834722 4.713087 25 C 10.189207 9.647029 7.336389 6.189852 5.938083 26 C 11.279949 10.865288 8.500155 7.333226 7.179339 27 C 12.569601 12.058052 9.711137 8.584666 8.344891 28 C 12.872854 12.166367 9.906837 8.852485 8.463223 29 C 11.938302 11.099500 8.935605 7.939741 7.447970 30 C 10.575143 9.796220 7.606889 6.570271 6.118859 31 C 14.267925 13.502816 11.268893 10.247563 9.817233 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110784 5.455505 4.160090 2.758289 2.217646 35 H 7.345412 6.894334 6.352765 5.386157 3.812805 36 H 5.942352 4.881279 2.756780 2.175371 2.211876 37 H 9.280263 9.329200 7.031033 5.733476 5.866055 38 H 11.216792 10.978752 8.584375 7.387157 7.378715 39 H 13.423849 12.994152 10.615811 9.476100 9.294749 40 H 12.359433 11.379109 9.330649 8.420099 7.826715 41 H 9.896119 8.990432 6.912962 5.949652 5.389222 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904364 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658810 2.644540 22 C 3.098162 4.146373 4.664840 4.599384 3.857610 23 C 4.748972 5.607805 6.339712 6.639386 6.124056 24 C 4.809497 5.543570 5.970540 6.148653 5.720023 25 C 6.041070 6.588706 6.823342 7.024948 6.759421 26 C 7.158751 7.707362 8.051286 8.348524 8.088244 27 C 8.344432 8.780548 8.989952 9.289341 9.132097 28 C 8.571617 8.888182 8.870581 9.091395 9.043262 29 C 7.673200 7.947909 7.781527 7.900365 7.884369 30 C 6.366680 6.747189 6.681317 6.777128 6.654802 31 C 9.926527 10.166070 10.062908 10.287598 10.314747 32 H 5.547846 6.175651 6.866469 6.523650 5.705735 33 H 5.513001 6.113602 6.001915 4.919457 3.920824 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395127 4.393095 3.715363 2.709103 37 H 5.579823 6.384011 7.202897 7.607927 7.135646 38 H 7.262729 7.902326 8.425712 8.775918 8.434517 39 H 9.230207 9.676635 9.956866 10.306512 10.140675 40 H 8.130312 8.300219 7.946885 7.990543 8.072225 41 H 5.773864 6.113771 5.893020 5.864536 5.763669 42 H 4.309111 5.251085 5.278639 4.281500 2.974917 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295532 7.319425 9.048564 9.453967 10.879269 33 H 5.003079 6.456268 8.792584 8.603289 9.779575 34 H 2.953565 3.063195 4.299888 4.663558 5.987669 35 H 4.923053 5.324881 6.754085 6.299618 6.963292 36 H 1.085130 2.130241 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632821 3.404748 41 H 4.484931 3.744544 4.035297 2.679157 2.147676 42 H 2.758849 4.154231 6.485964 6.219218 7.372967 43 H 3.082864 4.119965 6.095542 6.159752 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598481 12.713158 11.340803 33 H 11.050924 12.175541 12.169831 11.034561 9.786456 34 H 6.960840 8.219531 8.620929 7.867468 6.542263 35 H 8.144883 8.962733 8.750781 7.671038 6.703784 36 H 6.255098 7.325344 7.327827 6.258800 4.971131 37 H 2.922570 4.252546 5.282358 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736013 9.783818 8.717430 7.449341 43 H 8.518321 9.747071 10.032129 9.150803 7.832885 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458586 4.166973 0.000000 34 H 10.007350 5.504147 6.080849 0.000000 35 H 9.852673 7.880575 6.996262 4.191200 0.000000 36 H 8.645960 6.865242 4.864260 3.963094 5.178133 37 H 6.621980 9.745320 9.770929 5.004972 7.557732 38 H 4.582941 11.781759 11.257394 6.905422 8.589113 39 H 2.675683 14.045638 13.147816 9.024881 9.916973 40 H 2.676306 13.175007 11.220787 8.448593 7.758202 41 H 4.595894 10.705873 8.914678 6.105208 5.945760 42 H 11.092672 5.195692 2.573310 4.785258 6.272272 43 H 11.397093 4.810911 3.530609 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279732 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590629 6.321166 4.956566 4.303187 0.000000 41 H 4.194724 4.776288 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824385 10.690127 8.997667 43 H 3.227621 6.971422 8.518989 10.597356 9.609528 41 42 43 41 H 0.000000 42 H 6.657670 0.000000 43 H 7.235414 1.775805 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): 0.3258602 0.0643690 0.0619615 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 2863.8718549564 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 = 2863.8377069969 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000008 -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 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3230 1109. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001325 -0.000000246 -0.000000139 2 9 -0.000000296 -0.000001678 0.000000025 3 9 -0.000001164 0.000001174 0.000000101 4 8 0.000000991 0.000000633 -0.000000049 5 1 0.000001204 0.000000711 -0.000000220 6 7 -0.000000046 0.000001916 -0.000000060 7 7 0.000000977 0.000001519 -0.000000109 8 7 0.000000330 0.000001763 0.000000175 9 7 0.000000087 -0.000000202 0.000000031 10 7 -0.000000926 -0.000002043 -0.000000000 11 6 0.000000693 0.000001624 -0.000000247 12 6 -0.000000329 0.000002119 0.000000056 13 6 0.000000253 0.000001663 -0.000000037 14 6 0.000000595 0.000001125 0.000000000 15 6 -0.000000444 0.000000008 0.000000059 16 6 0.000000057 -0.000000510 -0.000000001 17 6 -0.000000408 -0.000000875 0.000000032 18 6 -0.000001350 -0.000000920 0.000000096 19 6 -0.000001569 -0.000000085 0.000000169 20 6 -0.000000911 0.000000432 0.000000087 21 6 -0.000000065 0.000000578 -0.000000005 22 6 0.000000421 0.000000094 -0.000000031 23 6 0.000001129 -0.000000693 -0.000000080 24 6 0.000000538 -0.000000535 -0.000000066 25 6 0.000000178 -0.000000928 0.000000013 26 6 0.000000625 -0.000001194 -0.000000089 27 6 0.000000346 -0.000001721 -0.000000141 28 6 -0.000000379 -0.000001459 -0.000000037 29 6 -0.000000800 -0.000001027 -0.000000039 30 6 -0.000000554 -0.000000814 0.000000054 31 6 -0.000000892 -0.000001495 0.000000425 32 1 0.000001061 0.000001440 -0.000000114 33 1 -0.000000731 0.000002404 0.000000046 34 1 0.000000597 -0.000000614 -0.000000050 35 1 -0.000001613 -0.000001350 0.000000153 36 1 -0.000000421 0.000000949 0.000000027 37 1 0.000001647 -0.000001070 -0.000000146 38 1 0.000001201 -0.000001262 -0.000000110 39 1 0.000000659 -0.000001783 -0.000000021 40 1 -0.000001454 -0.000001007 0.000000178 41 1 -0.000000921 -0.000000538 0.000000114 42 1 -0.000000304 0.000001870 0.000000017 43 1 0.000000665 0.000002027 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 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 0.000000292 RMS 0.000000066 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= -1.00D-11 DEPred=-5.34D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.28808978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00001 0.00001 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16544 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00001 0.00001 2.07615 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A31 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 0.00000 0.00000 -0.00000 -0.00000 2.11629 A41 2.05825 0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12873 -0.00000 0.00000 0.00001 0.00001 2.12874 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00001 0.00001 3.13212 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 0.00001 0.00001 3.12303 D5 -0.84908 0.00000 0.00000 0.00001 0.00001 -0.84907 D6 1.67929 -0.00000 0.00000 0.00001 0.00001 1.67929 D7 2.90133 -0.00000 0.00000 0.00000 0.00000 2.90133 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 0.00000 0.00000 -0.00001 -0.00001 3.11780 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11956 -0.00000 0.00000 0.00001 0.00001 -3.11955 D19 0.02015 -0.00000 0.00000 0.00001 0.00001 0.02017 D20 -0.84153 -0.00000 0.00000 -0.00002 -0.00002 -0.84155 D21 -2.99561 -0.00000 0.00000 -0.00002 -0.00002 -2.99564 D22 1.21467 -0.00000 0.00000 -0.00003 -0.00003 1.21465 D23 2.27153 -0.00000 0.00000 -0.00004 -0.00004 2.27149 D24 0.11745 -0.00000 0.00000 -0.00004 -0.00004 0.11741 D25 -1.95545 -0.00000 0.00000 -0.00004 -0.00004 -1.95549 D26 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D27 -3.13015 -0.00000 0.00000 -0.00001 -0.00001 -3.13015 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17761 -0.00000 0.00000 0.00000 0.00000 1.17762 D31 -1.30775 0.00000 0.00000 0.00001 0.00001 -1.30774 D32 -2.61352 0.00000 0.00000 0.00000 0.00000 -2.61352 D33 -2.99423 -0.00000 0.00000 0.00000 0.00000 -2.99422 D34 0.80360 -0.00000 0.00000 0.00001 0.00001 0.80361 D35 -0.50218 -0.00000 0.00000 0.00001 0.00001 -0.50217 D36 -0.89704 -0.00000 0.00000 0.00001 0.00001 -0.89704 D37 2.90078 -0.00000 0.00000 0.00001 0.00001 2.90080 D38 1.59501 -0.00000 0.00000 0.00001 0.00001 1.59501 D39 -0.03268 -0.00000 0.00000 -0.00001 -0.00001 -0.03269 D40 -2.58363 -0.00000 0.00000 -0.00001 -0.00001 -2.58364 D41 2.44275 0.00000 0.00000 -0.00002 -0.00002 2.44273 D42 -0.10820 0.00000 0.00000 -0.00001 -0.00001 -0.10821 D43 0.08113 -0.00000 0.00000 0.00001 0.00001 0.08115 D44 2.67808 -0.00000 0.00000 0.00001 0.00001 2.67809 D45 -2.39961 -0.00000 0.00000 0.00001 0.00001 -2.39960 D46 0.19734 -0.00000 0.00000 0.00001 0.00001 0.19734 D47 -2.87530 0.00000 0.00000 0.00000 0.00000 -2.87530 D48 0.28264 0.00000 0.00000 0.00000 0.00000 0.28264 D49 -0.25418 0.00000 0.00000 0.00000 0.00000 -0.25418 D50 2.90376 -0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 -0.00000 0.00000 0.00000 0.00000 2.30954 D52 -0.81571 -0.00000 0.00000 0.00000 0.00000 -0.81571 D53 0.02082 0.00000 0.00000 -0.00001 -0.00001 0.02082 D54 3.06522 0.00000 0.00000 -0.00000 -0.00000 3.06522 D55 -2.55057 -0.00000 0.00000 -0.00001 -0.00001 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17528 -0.00000 0.00000 -0.00001 -0.00001 1.17527 D58 -2.06351 -0.00000 0.00000 -0.00001 -0.00001 -2.06352 D59 -0.23612 -0.00000 0.00000 -0.00000 -0.00000 -0.23612 D60 -2.57334 -0.00000 0.00000 -0.00000 -0.00000 -2.57335 D61 2.28090 -0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 -0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 -0.00000 0.00000 0.00000 0.00000 2.79404 D74 -0.24743 -0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05160 -0.00000 0.00000 -0.00007 -0.00007 -0.05167 D76 3.07314 -0.00000 0.00000 -0.00006 -0.00006 3.07308 D77 1.28489 -0.00000 0.00000 -0.00006 -0.00006 1.28483 D78 -1.87355 -0.00000 0.00000 -0.00006 -0.00006 -1.87361 D79 -2.66941 -0.00000 0.00000 -0.00006 -0.00006 -2.66947 D80 0.45533 -0.00000 0.00000 -0.00006 -0.00006 0.45527 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00001 0.00001 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00001 -0.00001 -3.12201 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95248 -0.00000 0.00000 -0.00008 -0.00008 -2.95255 D86 0.18972 -0.00000 0.00000 -0.00008 -0.00008 0.18964 D87 0.19967 -0.00000 0.00000 -0.00008 -0.00008 0.19959 D88 -2.94132 -0.00000 0.00000 -0.00008 -0.00008 -2.94140 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12039 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00700 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000469 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-6.781566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726853 5.241264 7.313431 2 9 0 -1.081505 8.017090 3.886768 3 9 0 3.942183 9.708352 4.065604 4 8 0 3.113894 5.632795 4.849616 5 1 0 3.282272 5.418400 3.910362 6 7 0 5.206619 7.486701 0.927476 7 7 0 4.349767 6.049014 2.434294 8 7 0 4.957432 7.084200 3.062086 9 7 0 2.067073 7.504733 8.473856 10 7 0 -0.540143 9.410952 15.374051 11 6 0 4.523307 6.339391 1.157417 12 6 0 5.457242 7.928580 2.149232 13 6 0 4.960816 7.154201 4.513335 14 6 0 3.562561 6.916607 5.053950 15 6 0 2.450170 8.030536 4.955495 16 6 0 1.092318 7.559590 4.617106 17 6 0 0.152946 8.435518 4.211202 18 6 0 0.395457 9.854113 4.353690 19 6 0 1.685151 10.264572 4.333165 20 6 0 2.693312 9.394637 4.472566 21 6 0 3.119327 7.538012 6.306965 22 6 0 2.338047 6.871817 7.369171 23 6 0 1.066634 5.465559 8.879408 24 6 0 1.345856 6.720269 9.346060 25 6 0 0.942433 7.281847 10.650000 26 6 0 0.409182 6.470526 11.659514 27 6 0 0.024134 7.012959 12.874869 28 6 0 0.174735 8.386424 13.099364 29 6 0 0.713001 9.206845 12.101939 30 6 0 1.092439 8.653125 10.889303 31 6 0 -0.220532 8.953006 14.357376 32 1 0 4.144010 5.700280 0.373458 33 1 0 5.982895 8.833470 2.414362 34 1 0 0.856079 6.508015 4.713095 35 1 0 -0.443356 10.491780 4.627965 36 1 0 3.765151 8.310314 6.711893 37 1 0 0.508518 4.673588 9.356795 38 1 0 0.300883 5.402550 11.506807 39 1 0 -0.386449 6.377552 13.651118 40 1 0 0.830295 10.270046 12.278005 41 1 0 1.509647 9.282274 10.112343 42 1 0 5.360562 8.120305 4.807273 43 1 0 5.603785 6.364192 4.909215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228203 0.000000 3 F 5.950710 5.303753 0.000000 4 O 2.854394 4.920703 4.232128 0.000000 5 H 3.745876 5.079006 4.343187 0.978016 0.000000 6 N 7.611254 6.969880 4.047515 4.816602 4.108356 7 N 5.598046 5.956654 4.027164 2.744887 1.927693 8 N 5.648627 6.165967 2.987298 2.949657 2.510104 9 N 2.566248 5.587256 5.273013 4.211306 5.162845 10 N 9.354099 11.584196 12.168018 11.763936 12.726645 11 C 6.850004 6.455847 4.488335 4.014731 3.157072 12 C 6.914219 6.766246 3.022495 4.248998 3.759399 13 C 4.685977 6.135700 2.785994 2.416379 2.488794 14 C 3.358847 4.913322 2.985763 1.375219 1.905513 15 C 3.723318 3.689863 2.415176 2.490161 2.933931 16 C 3.612124 2.338420 3.611518 2.802386 3.143260 17 C 4.722740 1.343208 3.999953 4.126747 4.357314 18 C 5.640130 2.402933 3.561391 5.045332 5.310913 19 C 5.841006 3.592330 2.339906 4.874565 5.120053 20 C 5.123971 4.060793 1.350449 3.804013 4.058745 21 C 2.868276 4.871741 3.226634 2.398697 3.203594 22 C 1.742231 5.013194 4.640338 2.912949 3.868765 23 C 1.714200 6.004271 7.031556 4.523103 5.440836 24 C 2.542478 6.113730 6.599452 4.952430 5.915352 25 C 3.988983 7.097761 7.631559 6.409295 7.373602 26 C 4.704868 8.064092 8.979593 7.375091 8.331325 27 C 6.080111 9.111348 10.010964 8.709544 9.670598 28 C 6.765954 9.305185 9.876740 9.180385 10.144147 29 C 6.299487 8.492631 8.675356 8.434115 9.383784 30 C 4.982984 7.359760 7.469766 7.048864 7.997776 31 C 8.196737 10.547552 11.127413 10.608473 11.571654 32 H 7.363190 6.709468 5.453193 4.593657 3.651265 33 H 7.417461 7.262246 2.767043 4.940239 4.603704 34 H 3.020705 2.591207 4.492820 2.425361 2.778139 35 H 6.284064 2.660958 4.490318 6.026018 6.335175 36 H 3.733039 5.617596 2.998116 3.325857 4.055234 37 H 2.445799 6.605178 8.070663 5.293649 6.157279 38 H 4.432133 8.173849 9.336514 7.230784 8.160571 39 H 6.776686 9.925408 11.032378 9.501237 10.452838 40 H 7.123164 8.896271 8.800164 9.049856 9.978383 41 H 4.920452 6.860943 6.531602 6.602166 7.519062 42 H 5.270062 6.508319 2.254721 3.352167 3.524775 43 H 4.698066 6.962082 3.828317 2.595776 2.698454 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186473 1.354618 0.000000 9 N 8.173428 6.618619 6.149657 0.000000 10 N 15.666255 14.235560 13.682894 7.618657 0.000000 11 C 1.355030 1.320928 2.090686 7.805215 15.400834 12 C 1.323162 2.200120 1.340183 7.188446 14.596640 13 C 3.609621 2.432536 1.452940 4.917555 12.381786 14 C 4.478362 2.869671 2.437473 3.778641 11.382373 15 C 4.911080 3.727110 3.281297 3.578002 10.926749 16 C 5.526857 4.202081 4.193231 3.978401 11.036500 17 C 6.101042 5.144522 5.121485 4.764500 11.226800 18 C 6.363243 5.813728 5.491109 5.028882 11.068879 19 C 5.631698 5.336367 4.736901 4.990781 11.295210 20 C 4.746008 4.253421 3.528996 4.469255 11.370922 21 C 5.770470 4.327664 3.756836 2.409100 9.955485 22 C 7.078292 5.392313 5.045519 1.301667 8.877460 23 C 9.190088 7.256644 7.183282 2.307288 7.767126 24 C 9.293302 7.566147 7.257014 1.377054 6.865380 25 C 10.618508 8.979289 8.586950 2.459694 5.389599 26 C 11.799350 10.040447 9.745714 3.737192 4.831678 27 C 13.031607 11.342218 10.983315 4.876921 3.509229 28 C 13.201675 11.689231 11.194505 5.074806 2.595170 29 C 12.166352 10.800987 10.209787 4.230092 3.509808 30 C 10.840895 9.427553 8.869330 2.846594 4.832452 31 C 14.559060 13.095064 12.565322 6.476607 1.159954 32 H 2.151133 2.100237 3.131391 8.554891 16.147079 33 H 2.151098 3.228110 2.128630 7.335985 14.520229 34 H 5.849439 4.196364 4.458578 4.074712 11.136987 35 H 7.392316 6.893793 6.575111 5.478647 10.800737 36 H 6.017944 4.873717 4.030631 2.576226 9.735498 37 H 10.051824 8.035423 8.076339 3.350232 7.729792 38 H 11.846188 9.955997 9.789010 4.091136 5.632955 39 H 13.942873 12.180182 11.882088 5.839037 3.491939 40 H 12.479333 11.273972 10.588486 4.862935 3.493085 41 H 10.062478 8.801857 8.150146 2.480931 5.648342 42 H 3.934207 3.308018 2.069229 4.966874 12.171314 43 H 4.155961 2.792335 2.085202 5.149353 12.511730 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054526 3.612658 1.517838 0.000000 15 C 4.645779 4.114364 2.695703 1.577322 0.000000 16 C 5.022949 5.027834 3.891065 2.589664 1.476502 17 C 5.728822 5.713516 4.984844 3.826590 2.448514 18 C 6.293535 5.847135 5.306366 4.376055 2.812374 19 C 5.792024 4.945209 4.520713 3.905518 2.442020 20 C 4.865555 3.896988 3.187913 2.689654 1.467348 21 C 5.470439 4.785931 2.599135 1.467190 1.586450 22 C 6.606416 6.172025 3.887731 2.619482 2.679745 23 C 8.505370 8.404712 6.089233 4.792632 4.887778 24 C 8.791766 8.376028 6.050741 4.834722 4.713107 25 C 10.189211 9.647011 7.336371 6.189850 5.938114 26 C 11.279950 10.865280 8.500156 7.333230 7.179355 27 C 12.569604 12.058039 9.711129 8.584667 8.344915 28 C 12.872860 12.166343 9.906808 8.852481 8.463266 29 C 11.938311 11.099466 8.935557 7.939730 7.448028 30 C 10.575151 9.796188 7.606844 6.570261 6.118915 31 C 14.267933 13.502791 11.268860 10.247558 9.817280 32 H 1.080241 3.137399 4.463143 4.870784 5.412416 33 H 3.151307 1.079551 2.875810 4.061996 4.425179 34 H 5.110757 5.455465 4.160087 2.758292 2.217646 35 H 7.345391 6.894285 6.352767 5.386158 3.812806 36 H 5.942352 4.881268 2.756786 2.175371 2.211874 37 H 9.280260 9.329191 7.031038 5.733479 5.866051 38 H 11.216792 10.978756 8.584399 7.387169 7.378715 39 H 13.423850 12.994145 10.615814 9.476105 9.294764 40 H 12.359445 11.379067 9.330584 8.420083 7.826785 41 H 9.896131 8.990391 6.912897 5.949637 5.389296 42 H 4.146577 2.666700 1.086073 2.177740 2.915547 43 H 3.904362 3.175892 1.092815 2.119601 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639100 3.741277 4.074196 3.658808 2.644535 22 C 3.098182 4.146396 4.664855 4.599390 3.857611 23 C 4.748983 5.607819 6.339717 6.639383 6.124051 24 C 4.809547 5.543634 5.970594 6.148685 5.720038 25 C 6.041143 6.588806 6.823434 7.025004 6.759449 26 C 7.158788 7.707412 8.051330 8.348549 8.088257 27 C 8.344487 8.780626 8.990024 9.289385 9.132119 28 C 8.571716 8.888325 8.870718 9.091482 9.043306 29 C 7.673333 7.948102 7.781718 7.900488 7.884429 30 C 6.366810 6.747372 6.681496 6.777242 6.654859 31 C 9.926633 10.166225 10.063060 10.287694 10.314795 32 H 5.547829 6.175629 6.866457 6.523651 5.705741 33 H 5.512948 6.113535 6.001848 4.919396 3.920774 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477895 4.395129 4.393094 3.715356 2.709092 37 H 5.579828 6.384017 7.202894 7.607919 7.135638 38 H 7.262725 7.902318 8.425701 8.775910 8.434514 39 H 9.230241 9.676683 9.956908 10.306537 10.140689 40 H 8.130474 8.300459 7.947128 7.990701 8.072302 41 H 5.774031 6.114008 5.893259 5.864692 5.763747 42 H 4.309115 5.251088 5.278646 4.281507 2.974924 43 H 4.676285 5.872756 6.294032 5.558821 4.224348 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423813 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864816 3.588830 2.539552 1.475933 0.000000 26 C 6.093783 4.721080 3.028397 2.508346 1.400614 27 C 7.279647 5.973845 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209123 4.270233 2.794430 29 C 6.492852 5.521976 4.950452 3.765426 2.422061 30 C 5.133183 4.137140 3.768410 2.486313 1.400061 31 C 8.829835 7.727399 6.620212 5.705434 4.229645 32 H 6.295533 7.319426 9.048564 9.453974 10.879281 33 H 5.003059 6.456248 8.792569 8.603267 9.779546 34 H 2.953575 3.063221 4.299909 4.663614 5.987747 35 H 4.923057 5.324899 6.754090 6.299682 6.963403 36 H 1.085130 2.130238 4.480261 3.914086 4.953197 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288257 4.840332 2.737439 2.738098 2.162744 39 H 8.220324 6.865132 5.070740 4.653156 3.404466 40 H 6.953920 6.157754 5.889772 4.632821 3.404748 41 H 4.484911 3.744535 4.035306 2.679158 2.147676 42 H 2.758855 4.154232 6.485968 6.219209 7.372946 43 H 3.082871 4.119965 6.095549 6.159736 7.451638 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719907 2.453869 1.435216 2.454163 3.720397 32 H 11.912904 13.228067 13.598500 12.713185 11.340827 33 H 11.050911 12.175521 12.169793 11.034507 9.786404 34 H 6.960881 8.219590 8.621031 7.867602 6.542393 35 H 8.144936 8.962821 8.750952 7.671278 6.704004 36 H 6.255102 7.325340 7.327801 6.258752 4.971082 37 H 2.922562 4.252544 5.282366 5.303588 4.304214 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083921 2.157528 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736005 9.783783 8.717370 7.449285 43 H 8.518318 9.747053 10.032076 9.150722 7.832809 31 32 33 34 35 31 C 0.000000 32 H 15.005979 0.000000 33 H 13.458544 4.166973 0.000000 34 H 10.007459 5.504123 6.080802 0.000000 35 H 9.852864 7.880560 6.996194 4.191200 0.000000 36 H 8.645931 6.865244 4.864243 3.963102 5.178134 37 H 6.621990 9.745318 9.770916 5.004985 7.557728 38 H 4.582941 11.781754 11.257399 6.905420 8.589099 39 H 2.675685 14.045640 13.147805 9.024919 9.917026 40 H 2.676307 13.175041 11.220718 8.448752 7.758509 41 H 4.595894 10.705906 8.914611 6.105370 5.946051 42 H 11.092631 5.195694 2.573311 4.785261 6.272281 43 H 11.397034 4.810906 3.530631 4.753931 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591467 2.279705 0.000000 39 H 8.314096 4.705919 2.453798 0.000000 40 H 6.590564 6.321183 4.956565 4.303187 0.000000 41 H 4.194647 4.776306 4.296265 4.955353 2.475340 42 H 2.491791 7.491351 8.824415 10.690132 8.997586 43 H 3.227634 6.971431 8.519023 10.597356 9.609421 41 42 43 41 H 0.000000 42 H 6.657589 0.000000 43 H 7.235310 1.775805 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): 0.3258579 0.0643685 0.0619615 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 2863.8703793041 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 = 2863.8362313748 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000009 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.12D-15 for 3451 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 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 0.000001222 -0.000000455 -0.000000148 2 9 -0.000000200 -0.000001670 0.000000010 3 9 -0.000001114 0.000001110 0.000000057 4 8 0.000001394 0.000000618 -0.000000305 5 1 0.000001234 0.000001059 0.000000241 6 7 0.000000178 0.000002471 -0.000000094 7 7 0.000000614 0.000001152 0.000000027 8 7 0.000000109 0.000001773 -0.000000602 9 7 0.000000082 -0.000000014 0.000000003 10 7 -0.000001133 -0.000001732 0.000000303 11 6 0.000000750 0.000001583 0.000000547 12 6 0.000000048 0.000001989 -0.000000181 13 6 0.000000175 0.000001861 -0.000000114 14 6 -0.000000341 0.000000164 -0.000000108 15 6 0.000000325 0.000000743 -0.000000142 16 6 -0.000000159 -0.000000321 0.000000061 17 6 -0.000000564 -0.000001320 0.000000139 18 6 -0.000001183 -0.000000631 0.000000161 19 6 -0.000001623 0.000000044 -0.000000029 20 6 -0.000001258 0.000000092 0.000000378 21 6 0.000000316 0.000000575 -0.000000098 22 6 0.000000263 0.000000098 0.000000077 23 6 0.000001402 -0.000000819 -0.000000226 24 6 0.000000417 -0.000000550 -0.000000034 25 6 0.000000135 -0.000000770 -0.000000045 26 6 0.000000717 -0.000001362 -0.000000094 27 6 0.000000229 -0.000001176 0.000000322 28 6 -0.000000494 -0.000001397 0.000000044 29 6 -0.000000968 -0.000001010 0.000000317 30 6 -0.000000632 -0.000000885 0.000000038 31 6 -0.000000444 -0.000002234 -0.000000398 32 1 0.000001025 0.000001464 -0.000000029 33 1 -0.000000705 0.000002309 0.000000104 34 1 0.000000645 -0.000000575 -0.000000086 35 1 -0.000001631 -0.000001413 0.000000153 36 1 -0.000000396 0.000000787 0.000000071 37 1 0.000001636 -0.000000984 -0.000000168 38 1 0.000001288 -0.000001252 -0.000000094 39 1 0.000000753 -0.000001744 -0.000000130 40 1 -0.000001515 -0.000001104 0.000000103 41 1 -0.000000945 -0.000000530 0.000000064 42 1 -0.000000336 0.000001965 0.000000016 43 1 0.000000689 0.000002093 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002471 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000114 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= 6.00D-11 DEPred=-6.78D-11 R=-8.85D-01 Trust test=-8.85D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.31544475D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52522 0.47478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 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0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000212 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.594473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726888 5.241246 7.313442 2 9 0 -1.081507 8.017131 3.886831 3 9 0 3.942199 9.708343 4.065600 4 8 0 3.113886 5.632790 4.849606 5 1 0 3.282253 5.418403 3.910348 6 7 0 5.206615 7.486692 0.927461 7 7 0 4.349735 6.049020 2.434277 8 7 0 4.957423 7.084191 3.062070 9 7 0 2.067083 7.504727 8.473854 10 7 0 -0.540199 9.410967 15.374018 11 6 0 4.523278 6.339397 1.157401 12 6 0 5.457251 7.928562 2.149218 13 6 0 4.960817 7.154186 4.513320 14 6 0 3.562564 6.916597 5.053945 15 6 0 2.450184 8.030539 4.955508 16 6 0 1.092323 7.559607 4.617136 17 6 0 0.152953 8.435545 4.211249 18 6 0 0.395480 9.854138 4.353740 19 6 0 1.685177 10.264584 4.333198 20 6 0 2.693332 9.394640 4.472581 21 6 0 3.119349 7.537999 6.306968 22 6 0 2.338068 6.871806 7.369175 23 6 0 1.066663 5.465546 8.879416 24 6 0 1.345869 6.720261 9.346060 25 6 0 0.942433 7.281845 10.649993 26 6 0 0.409223 6.470517 11.659525 27 6 0 0.024160 7.012955 12.874873 28 6 0 0.174706 8.386429 13.099345 29 6 0 0.712931 9.206856 12.101902 30 6 0 1.092385 8.653132 10.889273 31 6 0 -0.220575 8.953015 14.357350 32 1 0 4.143965 5.700296 0.373441 33 1 0 5.982925 8.833439 2.414350 34 1 0 0.856075 6.508034 4.713123 35 1 0 -0.443323 10.491811 4.628029 36 1 0 3.765185 8.310291 6.711896 37 1 0 0.508549 4.673574 9.356804 38 1 0 0.300970 5.402534 11.506836 39 1 0 -0.386391 6.377544 13.651136 40 1 0 0.830182 10.270066 12.277951 41 1 0 1.509561 9.282285 10.112300 42 1 0 5.360570 8.120287 4.807259 43 1 0 5.603784 6.364172 4.909192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228220 0.000000 3 F 5.950717 5.303752 0.000000 4 O 2.854393 4.920705 4.232127 0.000000 5 H 3.745877 5.079009 4.343180 0.978015 0.000000 6 N 7.611260 6.969915 4.047517 4.816605 4.108358 7 N 5.598042 5.956657 4.027151 2.744883 1.927688 8 N 5.648625 6.165978 2.987294 2.949657 2.510103 9 N 2.566248 5.587214 5.273015 4.211308 5.162845 10 N 9.354098 11.584096 12.168018 11.763937 12.726643 11 C 6.850006 6.455866 4.488327 4.014730 3.157071 12 C 6.914223 6.766277 3.022503 4.249003 3.759401 13 C 4.685970 6.135702 2.785992 2.416379 2.488794 14 C 3.358844 4.913321 2.985765 1.375219 1.905511 15 C 3.723327 3.689863 2.415175 2.490163 2.933930 16 C 3.612138 2.338420 3.611517 2.802389 3.143262 17 C 4.722756 1.343208 3.999952 4.126749 4.357316 18 C 5.640147 2.402933 3.561391 5.045334 5.310913 19 C 5.841020 3.592330 2.339906 4.874567 5.120051 20 C 5.123981 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871737 3.226640 2.398698 3.203593 22 C 1.742231 5.013181 4.640343 2.912950 3.868765 23 C 1.714200 6.004259 7.031562 4.523103 5.440836 24 C 2.542478 6.113690 6.599456 4.952431 5.915351 25 C 3.988983 7.097700 7.631561 6.409297 7.373601 26 C 4.704868 8.064060 8.979595 7.375092 8.331325 27 C 6.080111 9.111299 10.010966 8.709545 9.670598 28 C 6.765953 9.305099 9.876741 9.180387 10.144145 29 C 6.299486 8.492518 8.675357 8.434117 9.383781 30 C 4.982984 7.359653 7.469767 7.048866 7.997773 31 C 8.196736 10.547457 11.127414 10.608474 11.571652 32 H 7.363192 6.709485 5.453182 4.593655 3.651263 33 H 7.417466 7.262283 2.767065 4.940244 4.603706 34 H 3.020717 2.591208 4.492819 2.425364 2.778143 35 H 6.284083 2.660958 4.490318 6.026020 6.335176 36 H 3.733034 5.617594 2.998127 3.325857 4.055232 37 H 2.445799 6.605169 8.070669 5.293649 6.157279 38 H 4.432134 8.173851 9.336516 7.230784 8.160572 39 H 6.776687 9.925376 11.032380 9.501238 10.452839 40 H 7.123163 8.896132 8.800164 9.049858 9.978379 41 H 4.920450 6.860810 6.531603 6.602168 7.519057 42 H 5.270055 6.508317 2.254718 3.352167 3.524773 43 H 4.698053 6.962084 3.828315 2.595778 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618616 6.149660 0.000000 10 N 15.666261 14.235556 13.682902 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805215 15.400830 12 C 1.323162 2.200120 1.340183 7.188456 14.596653 13 C 3.609621 2.432537 1.452941 4.917561 12.381802 14 C 4.478368 2.869667 2.437475 3.778642 11.382375 15 C 4.911094 3.727105 3.281300 3.577989 10.926726 16 C 5.526882 4.202080 4.193238 3.978372 11.036448 17 C 6.101073 5.144522 5.121494 4.764464 11.226724 18 C 6.363271 5.813725 5.491115 5.028850 11.068804 19 C 5.631718 5.336361 4.736904 4.990761 11.295162 20 C 4.746023 4.253413 3.528997 4.469244 11.370898 21 C 5.770477 4.327660 3.756836 2.409101 9.955486 22 C 7.078300 5.392309 5.045520 1.301667 8.877459 23 C 9.190094 7.256640 7.183282 2.307288 7.767124 24 C 9.293309 7.566143 7.257017 1.377054 6.865379 25 C 10.618515 8.979285 8.586955 2.459694 5.389598 26 C 11.799355 10.040443 9.745714 3.737190 4.831678 27 C 13.031613 11.342214 10.983317 4.876919 3.509229 28 C 13.201682 11.689227 11.194512 5.074806 2.595170 29 C 12.166359 10.800984 10.209798 4.230095 3.509806 30 C 10.840903 9.427549 8.869340 2.846598 4.832451 31 C 14.559067 13.095060 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147067 33 H 2.151098 3.228110 2.128630 7.336000 14.520252 34 H 5.849462 4.196366 4.458585 4.074682 11.136934 35 H 7.392344 6.893791 6.575117 5.478611 10.800643 36 H 6.017951 4.873713 4.030631 2.576234 9.735511 37 H 10.051830 8.035419 8.076338 3.350232 7.729788 38 H 11.846192 9.955992 9.789004 4.091131 5.632956 39 H 13.942878 12.180179 11.882088 5.839035 3.491939 40 H 12.479341 11.273970 10.588502 4.862939 3.493083 41 H 10.062486 8.801854 8.150160 2.480938 5.648341 42 H 3.934206 3.308018 2.069228 4.966880 12.171333 43 H 4.155957 2.792341 2.085203 5.149363 12.511758 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612665 1.517839 0.000000 15 C 4.645783 4.114379 2.695701 1.577322 0.000000 16 C 5.022961 5.027857 3.891066 2.589664 1.476502 17 C 5.728837 5.713544 4.984846 3.826590 2.448514 18 C 6.293546 5.847161 5.306365 4.376055 2.812374 19 C 5.792029 4.945231 4.520712 3.905518 2.442020 20 C 4.865556 3.897005 3.187911 2.689655 1.467348 21 C 5.470440 4.785939 2.599133 1.467190 1.586450 22 C 6.606417 6.172033 3.887732 2.619482 2.679743 23 C 8.505370 8.404718 6.089231 4.792630 4.887778 24 C 8.791765 8.376037 6.050745 4.834722 4.713097 25 C 10.189209 9.647021 7.336380 6.189851 5.938099 26 C 11.279949 10.865285 8.500156 7.333228 7.179348 27 C 12.569603 12.058047 9.711133 8.584667 8.344904 28 C 12.872857 12.166356 9.906821 8.852483 8.463247 29 C 11.938308 11.099484 8.935579 7.939735 7.448001 30 C 10.575147 9.796205 7.606864 6.570266 6.118890 31 C 14.267930 13.502804 11.268875 10.247560 9.817258 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062006 4.425200 34 H 5.110771 5.455486 4.160088 2.758290 2.217646 35 H 7.345403 6.894312 6.352766 5.386158 3.812806 36 H 5.942353 4.881275 2.756783 2.175371 2.211875 37 H 9.280261 9.329196 7.031036 5.733477 5.866053 38 H 11.216792 10.978756 8.584389 7.387164 7.378715 39 H 13.423850 12.994150 10.615813 9.476103 9.294757 40 H 12.359440 11.379088 9.330613 8.420090 7.826753 41 H 9.896126 8.990412 6.912927 5.949644 5.389262 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904362 3.175885 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098172 4.146384 4.664848 4.599388 3.857610 23 C 4.748977 5.607811 6.339714 6.639384 6.124053 24 C 4.809523 5.543603 5.970568 6.148670 5.720030 25 C 6.041108 6.588758 6.823391 7.024978 6.759436 26 C 7.158770 7.707387 8.051309 8.348537 8.088251 27 C 8.344461 8.780588 8.989990 9.289364 9.132109 28 C 8.571670 8.888258 8.870654 9.091442 9.043286 29 C 7.673271 7.948013 7.781630 7.900432 7.884402 30 C 6.366749 6.747287 6.681413 6.777190 6.654833 31 C 9.926583 10.166153 10.062990 10.287650 10.314773 32 H 5.547838 6.175641 6.866464 6.523652 5.705739 33 H 5.512976 6.113571 6.001884 4.919430 3.920802 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715360 2.709098 37 H 5.579824 6.384012 7.202894 7.607922 7.135641 38 H 7.262725 7.902320 8.425704 8.775913 8.434515 39 H 9.230224 9.676659 9.956887 10.306525 10.140682 40 H 8.130399 8.300348 7.947017 7.990629 8.072267 41 H 5.773953 6.113899 5.893149 5.864621 5.763711 42 H 4.309112 5.251085 5.278641 4.281502 2.974919 43 H 4.676286 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492857 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295532 7.319425 9.048563 9.453970 10.879275 33 H 5.003070 6.456259 8.792577 8.603279 9.779562 34 H 2.953570 3.063208 4.299898 4.663587 5.987710 35 H 4.923056 5.324890 6.754087 6.299652 6.963351 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953928 6.157757 5.889769 4.632821 3.404748 41 H 4.484920 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154232 6.485966 6.219213 7.372956 43 H 3.082867 4.119965 6.095546 6.159743 7.451652 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228063 13.598491 12.713172 11.340816 33 H 11.050919 12.175533 12.169813 11.034534 9.786430 34 H 6.960861 8.219562 8.620983 7.867540 6.542333 35 H 8.144911 8.962780 8.750873 7.671168 6.703903 36 H 6.255100 7.325342 7.327812 6.258773 4.971104 37 H 2.922566 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736009 9.783799 8.717397 7.449311 43 H 8.518320 9.747061 10.032100 9.150758 7.832843 31 32 33 34 35 31 C 0.000000 32 H 15.005969 0.000000 33 H 13.458565 4.166973 0.000000 34 H 10.007409 5.504134 6.080827 0.000000 35 H 9.852776 7.880568 6.996231 4.191200 0.000000 36 H 8.645944 6.865243 4.864254 3.963098 5.178135 37 H 6.621985 9.745318 9.770924 5.004977 7.557728 38 H 4.582941 11.781755 11.257399 6.905419 8.589103 39 H 2.675684 14.045639 13.147813 9.024901 9.917001 40 H 2.676306 13.175026 11.220752 8.448679 7.758369 41 H 4.595894 10.705891 8.914645 6.105295 5.945917 42 H 11.092649 5.195693 2.573310 4.785258 6.272275 43 H 11.397060 4.810908 3.530618 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591455 2.279717 0.000000 39 H 8.314093 4.705923 2.453799 0.000000 40 H 6.590593 6.321176 4.956566 4.303187 0.000000 41 H 4.194682 4.776298 4.296265 4.955353 2.475340 42 H 2.491787 7.491349 8.824402 10.690130 8.997622 43 H 3.227626 6.971428 8.519008 10.597357 9.609469 41 42 43 41 H 0.000000 42 H 6.657625 0.000000 43 H 7.235357 1.775805 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): 0.3258589 0.0643687 0.0619615 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 2863.8710093887 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 = 2863.8368614484 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.22D-15 for 3229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3229. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2357 1834. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001308 -0.000000257 -0.000000121 2 9 -0.000000247 -0.000001662 0.000000047 3 9 -0.000001203 0.000001132 0.000000092 4 8 0.000001107 0.000000649 -0.000000122 5 1 0.000001211 0.000000786 -0.000000102 6 7 0.000000075 0.000002052 -0.000000027 7 7 0.000000823 0.000001440 -0.000000078 8 7 0.000000223 0.000001780 -0.000000096 9 7 0.000000084 -0.000000122 -0.000000007 10 7 -0.000001009 -0.000001931 0.000000137 11 6 0.000000648 0.000001626 0.000000001 12 6 -0.000000159 0.000002070 0.000000024 13 6 0.000000251 0.000001709 -0.000000016 14 6 0.000000291 0.000000771 -0.000000089 15 6 -0.000000184 0.000000377 0.000000071 16 6 0.000000021 -0.000000505 0.000000021 17 6 -0.000000539 -0.000000986 0.000000014 18 6 -0.000001300 -0.000000846 0.000000114 19 6 -0.000001453 -0.000000204 0.000000138 20 6 -0.000001063 0.000000468 0.000000087 21 6 0.000000080 0.000000551 0.000000020 22 6 0.000000379 0.000000093 -0.000000064 23 6 0.000001210 -0.000000729 -0.000000100 24 6 0.000000459 -0.000000611 -0.000000046 25 6 0.000000192 -0.000000870 -0.000000022 26 6 0.000000648 -0.000001255 -0.000000014 27 6 0.000000345 -0.000001414 0.000000005 28 6 -0.000000447 -0.000001407 0.000000097 29 6 -0.000000924 -0.000001124 0.000000165 30 6 -0.000000602 -0.000000787 0.000000052 31 6 -0.000000683 -0.000001810 -0.000000080 32 1 0.000001039 0.000001451 -0.000000112 33 1 -0.000000721 0.000002377 0.000000043 34 1 0.000000597 -0.000000631 -0.000000054 35 1 -0.000001637 -0.000001342 0.000000175 36 1 -0.000000383 0.000000903 0.000000027 37 1 0.000001641 -0.000001047 -0.000000140 38 1 0.000001231 -0.000001292 -0.000000123 39 1 0.000000688 -0.000001779 -0.000000079 40 1 -0.000001462 -0.000001037 0.000000138 41 1 -0.000000918 -0.000000532 0.000000087 42 1 -0.000000310 0.000001910 0.000000011 43 1 0.000000695 0.000002034 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000146 RMS 0.000000024 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= -2.00D-11 DEPred=-4.59D-11 R= 4.35D-01 Trust test= 4.35D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.75065494D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000008 0.000004 NO Predicted change in Energy=-2.013064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726891 5.241246 7.313444 2 9 0 -1.081509 8.017120 3.886833 3 9 0 3.942194 9.708342 4.065595 4 8 0 3.113890 5.632789 4.849608 5 1 0 3.282252 5.418404 3.910349 6 7 0 5.206619 7.486696 0.927461 7 7 0 4.349727 6.049029 2.434275 8 7 0 4.957422 7.084195 3.062070 9 7 0 2.067086 7.504726 8.473855 10 7 0 -0.540202 9.410970 15.374016 11 6 0 4.523274 6.339406 1.157399 12 6 0 5.457258 7.928562 2.149218 13 6 0 4.960818 7.154188 4.513319 14 6 0 3.562566 6.916597 5.053945 15 6 0 2.450183 8.030536 4.955508 16 6 0 1.092323 7.559602 4.617137 17 6 0 0.152950 8.435537 4.211250 18 6 0 0.395475 9.854131 4.353739 19 6 0 1.685172 10.264579 4.333195 20 6 0 2.693329 9.394637 4.472579 21 6 0 3.119350 7.537999 6.306968 22 6 0 2.338070 6.871805 7.369176 23 6 0 1.066666 5.465545 8.879417 24 6 0 1.345872 6.720261 9.346061 25 6 0 0.942435 7.281845 10.649994 26 6 0 0.409212 6.470520 11.659521 27 6 0 0.024148 7.012958 12.874869 28 6 0 0.174705 8.386431 13.099344 29 6 0 0.712944 9.206855 12.101906 30 6 0 1.092398 8.653130 10.889278 31 6 0 -0.220577 8.953017 14.357349 32 1 0 4.143956 5.700308 0.373439 33 1 0 5.982938 8.833436 2.414351 34 1 0 0.856077 6.508028 4.713125 35 1 0 -0.443329 10.491803 4.628029 36 1 0 3.765184 8.310293 6.711896 37 1 0 0.508552 4.673573 9.356806 38 1 0 0.300949 5.402539 11.506830 39 1 0 -0.386413 6.377549 13.651128 40 1 0 0.830204 10.270063 12.277958 41 1 0 1.509584 9.282282 10.112308 42 1 0 5.360570 8.120290 4.807259 43 1 0 5.603786 6.364175 4.909191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228216 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079005 4.343177 0.978015 0.000000 6 N 7.611263 6.969920 4.047513 4.816609 4.108362 7 N 5.598042 5.956646 4.027140 2.744883 1.927689 8 N 5.648626 6.165977 2.987290 2.949658 2.510105 9 N 2.566248 5.587214 5.273018 4.211308 5.162844 10 N 9.354098 11.584093 12.168020 11.763937 12.726642 11 C 6.850007 6.455860 4.488317 4.014732 3.157073 12 C 6.914227 6.766285 3.022504 4.249006 3.759404 13 C 4.685971 6.135702 2.785992 2.416379 2.488795 14 C 3.358844 4.913321 2.985765 1.375219 1.905510 15 C 3.723326 3.689863 2.415176 2.490163 2.933927 16 C 3.612135 2.338420 3.611517 2.802389 3.143258 17 C 4.722753 1.343208 3.999952 4.126749 4.357311 18 C 5.640145 2.402934 3.561391 5.045334 5.310909 19 C 5.841018 3.592329 2.339906 4.874566 5.120046 20 C 5.123980 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871737 3.226642 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004255 7.031563 4.523103 5.440835 24 C 2.542478 6.113689 6.599458 4.952431 5.915350 25 C 3.988983 7.097698 7.631563 6.409297 7.373600 26 C 4.704868 8.064050 8.979597 7.375093 8.331325 27 C 6.080111 9.111290 10.010968 8.709546 9.670598 28 C 6.765953 9.305097 9.876743 9.180387 10.144145 29 C 6.299486 8.492524 8.675359 8.434117 9.383780 30 C 4.982984 7.359661 7.469770 7.048865 7.997772 31 C 8.196736 10.547455 11.127416 10.608474 11.571651 32 H 7.363192 6.709474 5.453169 4.593656 3.651265 33 H 7.417470 7.262298 2.767074 4.940248 4.603710 34 H 3.020713 2.591208 4.492819 2.425363 2.778139 35 H 6.284080 2.660958 4.490318 6.026020 6.335171 36 H 3.733035 5.617594 2.998130 3.325857 4.055232 37 H 2.445799 6.605165 8.070670 5.293649 6.157279 38 H 4.432134 8.173834 9.336519 7.230785 8.160573 39 H 6.776687 9.925362 11.032383 9.501239 10.452839 40 H 7.123163 8.896144 8.800166 9.049857 9.978377 41 H 4.920451 6.860826 6.531605 6.602167 7.519056 42 H 5.270055 6.508318 2.254720 3.352167 3.524775 43 H 4.698055 6.962084 3.828315 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618613 6.149660 0.000000 10 N 15.666261 14.235553 13.682901 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188459 14.596655 13 C 3.609621 2.432537 1.452941 4.917561 12.381802 14 C 4.478370 2.869664 2.437475 3.778642 11.382375 15 C 4.911096 3.727097 3.281298 3.577989 10.926725 16 C 5.526885 4.202071 4.193238 3.978373 11.036446 17 C 6.101076 5.144511 5.121493 4.764465 11.226722 18 C 6.363273 5.813713 5.491113 5.028851 11.068803 19 C 5.631718 5.336349 4.736901 4.990763 11.295161 20 C 4.746022 4.253403 3.528994 4.469245 11.370898 21 C 5.770479 4.327657 3.756836 2.409101 9.955486 22 C 7.078302 5.392307 5.045521 1.301667 8.877459 23 C 9.190096 7.256639 7.183282 2.307288 7.767124 24 C 9.293311 7.566141 7.257017 1.377054 6.865379 25 C 10.618516 8.979283 8.586955 2.459694 5.389598 26 C 11.799358 10.040442 9.745716 3.737191 4.831677 27 C 13.031615 11.342213 10.983319 4.876920 3.509229 28 C 13.201683 11.689224 11.194511 5.074806 2.595170 29 C 12.166359 10.800980 10.209796 4.230094 3.509806 30 C 10.840903 9.427545 8.869338 2.846597 4.832451 31 C 14.559067 13.095057 12.565330 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147064 33 H 2.151098 3.228110 2.128630 7.336004 14.520255 34 H 5.849466 4.196359 4.458585 4.074682 11.136932 35 H 7.392346 6.893779 6.575115 5.478612 10.800640 36 H 6.017951 4.873710 4.030630 2.576233 9.735511 37 H 10.051833 8.035418 8.076339 3.350232 7.729789 38 H 11.846196 9.955993 9.789008 4.091132 5.632956 39 H 13.942881 12.180178 11.882091 5.839036 3.491939 40 H 12.479340 11.273964 10.588498 4.862938 3.493083 41 H 10.062486 8.801848 8.150156 2.480935 5.648341 42 H 3.934206 3.308017 2.069228 4.966879 12.171332 43 H 4.155956 2.792345 2.085203 5.149363 12.511760 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612668 1.517839 0.000000 15 C 4.645779 4.114384 2.695701 1.577322 0.000000 16 C 5.022957 5.027864 3.891066 2.589664 1.476503 17 C 5.728831 5.713552 4.984846 3.826590 2.448515 18 C 6.293537 5.847168 5.306365 4.376055 2.812375 19 C 5.792020 4.945236 4.520711 3.905518 2.442020 20 C 4.865548 3.897010 3.187911 2.689654 1.467348 21 C 5.470438 4.785942 2.599133 1.467190 1.586449 22 C 6.606416 6.172036 3.887732 2.619482 2.679743 23 C 8.505371 8.404721 6.089232 4.792630 4.887777 24 C 8.791764 8.376039 6.050745 4.834722 4.713097 25 C 10.189208 9.647023 7.336380 6.189851 5.938099 26 C 11.279950 10.865289 8.500160 7.333229 7.179346 27 C 12.569602 12.058051 9.711136 8.584668 8.344902 28 C 12.872856 12.166358 9.906822 8.852483 8.463246 29 C 11.938305 11.099484 8.935576 7.939734 7.448002 30 C 10.575145 9.796205 7.606861 6.570265 6.118891 31 C 14.267928 13.502806 11.268875 10.247560 9.817258 32 H 1.080241 3.137399 4.463142 4.870782 5.412410 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110768 5.455492 4.160088 2.758290 2.217646 35 H 7.345394 6.894318 6.352765 5.386157 3.812806 36 H 5.942351 4.881276 2.756783 2.175372 2.211875 37 H 9.280262 9.329199 7.031037 5.733477 5.866051 38 H 11.216794 10.978762 8.584395 7.387167 7.378712 39 H 13.423850 12.994155 10.615818 9.476104 9.294754 40 H 12.359436 11.379087 9.330609 8.420089 7.826755 41 H 9.896123 8.990411 6.912921 5.949641 5.389266 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098172 4.146384 4.664848 4.599388 3.857611 23 C 4.748975 5.607808 6.339712 6.639383 6.124052 24 C 4.809522 5.543602 5.970567 6.148670 5.720031 25 C 6.041107 6.588757 6.823390 7.024978 6.759436 26 C 7.158765 7.707380 8.051302 8.348533 8.088250 27 C 8.344456 8.780582 8.989983 9.289361 9.132108 28 C 8.571669 8.888257 8.870653 9.091442 9.043286 29 C 7.673275 7.948018 7.781635 7.900435 7.884404 30 C 6.366753 6.747293 6.681419 6.777194 6.654835 31 C 9.926582 10.166151 10.062988 10.287649 10.314773 32 H 5.547830 6.175629 6.866451 6.523638 5.705728 33 H 5.512988 6.113585 6.001899 4.919443 3.920813 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715361 2.709099 37 H 5.579821 6.384009 7.202891 7.607920 7.135640 38 H 7.262717 7.902308 8.425693 8.775907 8.434513 39 H 9.230217 9.676649 9.956877 10.306519 10.140680 40 H 8.130405 8.300358 7.947027 7.990635 8.072270 41 H 5.773962 6.113912 5.893163 5.864630 5.763716 42 H 4.309113 5.251086 5.278641 4.281502 2.974920 43 H 4.676286 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409645 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492856 5.521977 4.950450 3.765426 2.422061 30 C 5.133187 4.137141 3.768408 2.486313 1.400061 31 C 8.829837 7.727398 6.620211 5.705433 4.229644 32 H 6.295530 7.319423 9.048563 9.453969 10.879273 33 H 5.003075 6.456263 8.792582 8.603284 9.779566 34 H 2.953570 3.063207 4.299896 4.663586 5.987709 35 H 4.923055 5.324890 6.754084 6.299650 6.963349 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288254 4.840329 2.737442 2.738097 2.162744 39 H 8.220322 6.865131 5.070741 4.653156 3.404466 40 H 6.953926 6.157756 5.889770 4.632821 3.404748 41 H 4.484917 3.744538 4.035303 2.679158 2.147676 42 H 2.758851 4.154231 6.485966 6.219213 7.372955 43 H 3.082867 4.119966 6.095547 6.159745 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228062 13.598488 12.713169 11.340812 33 H 11.050925 12.175538 12.169817 11.034537 9.786433 34 H 6.960855 8.219557 8.620982 7.867543 6.542336 35 H 8.144901 8.962771 8.750871 7.671173 6.703910 36 H 6.255102 7.325344 7.327812 6.258771 4.971101 37 H 2.922565 4.252545 5.282363 5.303584 4.304210 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736011 9.783798 8.717393 7.449306 43 H 8.518326 9.747067 10.032101 9.150756 7.832840 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458569 4.166973 0.000000 34 H 10.007407 5.504129 6.080837 0.000000 35 H 9.852773 7.880555 6.996246 4.191200 0.000000 36 H 8.645943 6.865240 4.864257 3.963098 5.178134 37 H 6.621986 9.745318 9.770928 5.004974 7.557725 38 H 4.582941 11.781755 11.257407 6.905410 8.589089 39 H 2.675684 14.045637 13.147819 9.024893 9.916987 40 H 2.676306 13.175021 11.220753 8.448684 7.758380 41 H 4.595894 10.705887 8.914645 6.105303 5.945934 42 H 11.092649 5.195692 2.573310 4.785259 6.272275 43 H 11.397061 4.810911 3.530613 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591460 2.279713 0.000000 39 H 8.314096 4.705922 2.453799 0.000000 40 H 6.590588 6.321178 4.956565 4.303187 0.000000 41 H 4.194675 4.776300 4.296265 4.955353 2.475340 42 H 2.491786 7.491349 8.824409 10.690135 8.997616 43 H 3.227628 6.971429 8.519018 10.597365 9.609463 41 42 43 41 H 0.000000 42 H 6.657617 0.000000 43 H 7.235349 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8711633213 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 = 2863.8370153772 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3222 1110. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 0.000001352 -0.000000264 -0.000000107 2 9 -0.000000249 -0.000001669 0.000000022 3 9 -0.000001229 0.000001116 0.000000145 4 8 0.000001100 0.000000653 -0.000000090 5 1 0.000001216 0.000000767 -0.000000128 6 7 0.000000031 0.000002049 -0.000000025 7 7 0.000000891 0.000001409 -0.000000073 8 7 0.000000246 0.000001773 -0.000000102 9 7 -0.000000011 -0.000000117 -0.000000014 10 7 -0.000000982 -0.000001971 0.000000055 11 6 0.000000701 0.000001590 -0.000000016 12 6 -0.000000247 0.000002124 0.000000044 13 6 0.000000211 0.000001695 -0.000000011 14 6 0.000000306 0.000000848 -0.000000057 15 6 -0.000000237 0.000000396 -0.000000023 16 6 0.000000002 -0.000000506 0.000000014 17 6 -0.000000481 -0.000000959 0.000000068 18 6 -0.000001288 -0.000000909 0.000000142 19 6 -0.000001471 -0.000000156 0.000000151 20 6 -0.000001049 0.000000454 0.000000040 21 6 0.000000137 0.000000475 0.000000058 22 6 0.000000359 0.000000101 -0.000000090 23 6 0.000001156 -0.000000699 -0.000000110 24 6 0.000000529 -0.000000606 -0.000000019 25 6 0.000000169 -0.000000880 -0.000000001 26 6 0.000000671 -0.000001236 -0.000000064 27 6 0.000000361 -0.000001587 -0.000000028 28 6 -0.000000402 -0.000001481 -0.000000022 29 6 -0.000000885 -0.000001030 -0.000000002 30 6 -0.000000615 -0.000000809 0.000000035 31 6 -0.000000788 -0.000001648 0.000000261 32 1 0.000001052 0.000001452 -0.000000108 33 1 -0.000000722 0.000002383 0.000000034 34 1 0.000000598 -0.000000616 -0.000000054 35 1 -0.000001636 -0.000001322 0.000000158 36 1 -0.000000372 0.000000889 0.000000002 37 1 0.000001648 -0.000001055 -0.000000137 38 1 0.000001296 -0.000001289 -0.000000086 39 1 0.000000739 -0.000001793 -0.000000027 40 1 -0.000001521 -0.000001002 0.000000135 41 1 -0.000000973 -0.000000527 0.000000089 42 1 -0.000000298 0.000001912 0.000000010 43 1 0.000000687 0.000002044 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 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 0.000000238 RMS 0.000000050 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= -4.77D-11 DEPred=-2.01D-12 R= 2.37D+01 Trust test= 2.37D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.97830465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A25 2.11318 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2.11008 A44 2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12874 0.00000 0.00000 -0.00001 -0.00001 2.12873 A47 1.92620 -0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 -0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10231 0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 -0.00000 0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 -0.00000 0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 -0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 3.12302 D5 -0.84908 0.00000 0.00000 0.00002 0.00002 -0.84906 D6 1.67929 -0.00000 0.00000 0.00002 0.00002 1.67930 D7 2.90133 0.00000 0.00000 0.00002 0.00002 2.90135 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11780 0.00000 0.00000 0.00000 0.00000 3.11781 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D18 -3.11955 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D19 0.02016 -0.00000 0.00000 -0.00000 -0.00000 0.02016 D20 -0.84153 -0.00000 0.00000 -0.00002 -0.00002 -0.84155 D21 -2.99562 -0.00000 0.00000 -0.00002 -0.00002 -2.99564 D22 1.21467 -0.00000 0.00000 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0.00000 0.00000 -2.58363 D41 2.44274 -0.00000 0.00000 0.00001 0.00001 2.44275 D42 -0.10820 -0.00000 0.00000 0.00001 0.00001 -0.10820 D43 0.08114 0.00000 0.00000 -0.00001 -0.00001 0.08113 D44 2.67809 0.00000 0.00000 -0.00000 -0.00000 2.67808 D45 -2.39961 0.00000 0.00000 -0.00001 -0.00001 -2.39962 D46 0.19734 -0.00000 0.00000 -0.00000 -0.00000 0.19733 D47 -2.87530 -0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 -0.00000 0.00000 -0.00000 -0.00000 0.28264 D49 -0.25418 0.00000 0.00000 -0.00000 -0.00000 -0.25418 D50 2.90376 0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 -0.00000 0.00000 -0.00000 -0.00000 2.30954 D52 -0.81571 -0.00000 0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 -0.00000 0.00000 -0.00000 -0.00000 -2.55057 D56 0.49383 0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17527 -0.00000 0.00000 0.00001 0.00001 1.17528 D58 -2.06352 0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 -0.00000 -0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 0.00000 0.00000 2.79403 D74 -0.24743 -0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05164 0.00000 0.00000 0.00005 0.00005 -0.05159 D76 3.07311 -0.00000 0.00000 0.00004 0.00004 3.07315 D77 1.28485 0.00000 0.00000 0.00005 0.00005 1.28490 D78 -1.87359 0.00000 0.00000 0.00004 0.00004 -1.87355 D79 -2.66944 0.00000 0.00000 0.00004 0.00004 -2.66940 D80 0.45530 0.00000 0.00000 0.00004 0.00004 0.45534 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00001 0.00001 -3.12199 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95253 0.00000 0.00000 0.00008 0.00008 -2.95245 D86 0.18967 0.00000 0.00000 0.00008 0.00008 0.18975 D87 0.19961 0.00000 0.00000 0.00009 0.00009 0.19970 D88 -2.94138 0.00000 0.00000 0.00009 0.00009 -2.94129 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00001 0.00001 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000419 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.296452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726929 5.241225 7.313453 2 9 0 -1.081506 8.017213 3.886916 3 9 0 3.942234 9.708334 4.065606 4 8 0 3.113867 5.632787 4.849587 5 1 0 3.282229 5.418404 3.910328 6 7 0 5.206590 7.486675 0.927439 7 7 0 4.349715 6.049002 2.434257 8 7 0 4.957411 7.084169 3.062049 9 7 0 2.067095 7.504718 8.473850 10 7 0 -0.540277 9.410981 15.373974 11 6 0 4.523252 6.339381 1.157381 12 6 0 5.457237 7.928540 2.149195 13 6 0 4.960818 7.154158 4.513299 14 6 0 3.562567 6.916584 5.053936 15 6 0 2.450206 8.030547 4.955526 16 6 0 1.092330 7.559643 4.617175 17 6 0 0.152968 8.435602 4.211316 18 6 0 0.395522 9.854189 4.353817 19 6 0 1.685227 10.264612 4.333254 20 6 0 2.693369 9.394649 4.472610 21 6 0 3.119381 7.537979 6.306972 22 6 0 2.338093 6.871790 7.369177 23 6 0 1.066693 5.465530 8.879421 24 6 0 1.345885 6.720252 9.346057 25 6 0 0.942431 7.281840 10.649983 26 6 0 0.409303 6.470499 11.659546 27 6 0 0.024221 7.012941 12.874887 28 6 0 0.174665 8.386434 13.099317 29 6 0 0.712809 9.206875 12.101842 30 6 0 1.092283 8.653146 10.889221 31 6 0 -0.220636 8.953023 14.357314 32 1 0 4.143931 5.700283 0.373423 33 1 0 5.982917 8.833414 2.414326 34 1 0 0.856067 6.508073 4.713155 35 1 0 -0.443264 10.491874 4.628129 36 1 0 3.765237 8.310253 6.711901 37 1 0 0.508579 4.673559 9.356813 38 1 0 0.301136 5.402503 11.506890 39 1 0 -0.386264 6.377520 13.651176 40 1 0 0.829982 10.270098 12.277859 41 1 0 1.509398 9.282309 10.112223 42 1 0 5.360585 8.120254 4.807238 43 1 0 5.603780 6.364135 4.909162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228247 0.000000 3 F 5.950727 5.303752 0.000000 4 O 2.854392 4.920708 4.232127 0.000000 5 H 3.745879 5.079029 4.343180 0.978015 0.000000 6 N 7.611259 6.969945 4.047525 4.816601 4.108350 7 N 5.598041 5.956697 4.027164 2.744882 1.927684 8 N 5.648619 6.165995 2.987299 2.949654 2.510097 9 N 2.566249 5.587155 5.273014 4.211310 5.162847 10 N 9.354095 11.583955 12.168012 11.763938 12.726642 11 C 6.850007 6.455911 4.488340 4.014726 3.157064 12 C 6.914219 6.766291 3.022504 4.248998 3.759393 13 C 4.685960 6.135706 2.785992 2.416379 2.488790 14 C 3.358841 4.913322 2.985768 1.375218 1.905511 15 C 3.723342 3.689864 2.415175 2.490165 2.933938 16 C 3.612160 2.338420 3.611516 2.802392 3.143277 17 C 4.722781 1.343208 3.999953 4.126752 4.357333 18 C 5.640171 2.402934 3.561391 5.045337 5.310927 19 C 5.841040 3.592330 2.339906 4.874568 5.120060 20 C 5.123995 4.060794 1.350449 3.804015 4.058748 21 C 2.868275 4.871732 3.226647 2.398699 3.203595 22 C 1.742232 5.013162 4.640348 2.912952 3.868768 23 C 1.714200 6.004244 7.031567 4.523103 5.440837 24 C 2.542478 6.113636 6.599456 4.952432 5.915352 25 C 3.988982 7.097616 7.631560 6.409298 7.373601 26 C 4.704868 8.064032 8.979593 7.375091 8.331326 27 C 6.080110 9.111246 10.010964 8.709545 9.670599 28 C 6.765950 9.304977 9.876736 9.180388 10.144145 29 C 6.299483 8.492341 8.675352 8.434120 9.383780 30 C 4.982981 7.359486 7.469763 7.048868 7.997773 31 C 8.196733 10.547325 11.127409 10.608475 11.571651 32 H 7.363196 6.709544 5.453198 4.593652 3.651258 33 H 7.417459 7.262284 2.767055 4.940239 4.603697 34 H 3.020738 2.591208 4.492818 2.425366 2.778160 35 H 6.284109 2.660958 4.490318 6.026023 6.335190 36 H 3.733028 5.617591 2.998138 3.325857 4.055231 37 H 2.445800 6.605161 8.070675 5.293649 6.157282 38 H 4.432134 8.173885 9.336513 7.230780 8.160572 39 H 6.776687 9.925357 11.032378 9.501238 10.452840 40 H 7.123160 8.895909 8.800158 9.049862 9.978378 41 H 4.920447 6.860590 6.531597 6.602171 7.519055 42 H 5.270046 6.508314 2.254714 3.352168 3.524770 43 H 4.698034 6.962090 3.828313 2.595783 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618621 6.149665 0.000000 10 N 15.666264 14.235561 13.682914 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805218 15.400830 12 C 1.323162 2.200120 1.340183 7.188459 14.596664 13 C 3.609621 2.432536 1.452941 4.917569 12.381824 14 C 4.478370 2.869672 2.437476 3.778644 11.382379 15 C 4.911103 3.727124 3.281305 3.577971 10.926695 16 C 5.526899 4.202109 4.193250 3.978332 11.036376 17 C 6.101099 5.144559 5.121510 4.764413 11.226616 18 C 6.363298 5.813760 5.491130 5.028801 11.068696 19 C 5.631741 5.336390 4.736916 4.990729 11.295090 20 C 4.746038 4.253436 3.529006 4.469226 11.370861 21 C 5.770481 4.327666 3.756837 2.409102 9.955489 22 C 7.078302 5.392313 5.045522 1.301668 8.877459 23 C 9.190093 7.256640 7.183280 2.307289 7.767120 24 C 9.293309 7.566145 7.257019 1.377054 6.865378 25 C 10.618516 8.979289 8.586960 2.459695 5.389597 26 C 11.799352 10.040442 9.745709 3.737184 4.831678 27 C 13.031611 11.342214 10.983316 4.876916 3.509229 28 C 13.201684 11.689231 11.194521 5.074806 2.595170 29 C 12.166365 10.800993 10.209818 4.230101 3.509806 30 C 10.840908 9.427558 8.869359 2.846606 4.832450 31 C 14.559070 13.095065 12.565341 6.476608 1.159954 32 H 2.151133 2.100236 3.131389 8.554890 16.147063 33 H 2.151098 3.228110 2.128630 7.336001 14.520266 34 H 5.849475 4.196391 4.458594 4.074643 11.136863 35 H 7.392373 6.893826 6.575132 5.478556 10.800506 36 H 6.017955 4.873716 4.030631 2.576244 9.735531 37 H 10.051829 8.035418 8.076336 3.350232 7.729780 38 H 11.846183 9.955985 9.788986 4.091119 5.632957 39 H 13.942874 12.180177 11.882081 5.839029 3.491939 40 H 12.479350 11.273982 10.588530 4.862948 3.493082 41 H 10.062495 8.801866 8.150189 2.480952 5.648340 42 H 3.934206 3.308018 2.069228 4.966891 12.171363 43 H 4.155956 2.792336 2.085202 5.149376 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481021 2.536747 0.000000 14 C 4.054531 3.612665 1.517839 0.000000 15 C 4.645801 4.114381 2.695699 1.577323 0.000000 16 C 5.022991 5.027864 3.891067 2.589663 1.476502 17 C 5.728878 5.713557 4.984849 3.826591 2.448515 18 C 6.293586 5.847174 5.306366 4.376056 2.812374 19 C 5.792063 4.945240 4.520712 3.905520 2.442020 20 C 4.865580 3.897011 3.187911 2.689656 1.467347 21 C 5.470446 4.785940 2.599129 1.467190 1.586450 22 C 6.606421 6.172033 3.887732 2.619482 2.679739 23 C 8.505370 8.404716 6.089229 4.792628 4.887779 24 C 8.791766 8.376037 6.050750 4.834722 4.713085 25 C 10.189210 9.647025 7.336391 6.189852 5.938079 26 C 11.279949 10.865280 8.500149 7.333223 7.179340 27 C 12.569603 12.058045 9.711132 8.584664 8.344891 28 C 12.872858 12.166363 9.906840 8.852485 8.463219 29 C 11.938309 11.099500 8.935615 7.939744 7.447961 30 C 10.575149 9.796220 7.606899 6.570274 6.118850 31 C 14.267930 13.502814 11.268896 10.247563 9.817229 32 H 1.080241 3.137398 4.463141 4.870788 5.412440 33 H 3.151307 1.079551 2.875808 4.062003 4.425193 34 H 5.110795 5.455491 4.160090 2.758288 2.217645 35 H 7.345445 6.894324 6.352766 5.386158 3.812806 36 H 5.942358 4.881276 2.756778 2.175371 2.211876 37 H 9.280261 9.329194 7.031033 5.733476 5.866056 38 H 11.216789 10.978739 8.584361 7.387151 7.378719 39 H 13.423849 12.994143 10.615803 9.476096 9.294751 40 H 12.359442 11.379113 9.330664 8.420104 7.826703 41 H 9.896127 8.990436 6.912979 5.949658 5.389207 42 H 4.146576 2.666700 1.086073 2.177740 2.915535 43 H 3.904358 3.175886 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439563 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658810 2.644540 22 C 3.098158 4.146368 4.664835 4.599381 3.857608 23 C 4.748970 5.607801 6.339708 6.639384 6.124054 24 C 4.809490 5.543559 5.970529 6.148646 5.720018 25 C 6.041061 6.588691 6.823327 7.024937 6.759414 26 C 7.158754 7.707365 8.051287 8.348523 8.088242 27 C 8.344432 8.780547 8.989949 9.289338 9.132094 28 C 8.571606 8.888164 8.870561 9.091381 9.043254 29 C 7.673177 7.947873 7.781489 7.900340 7.884355 30 C 6.366656 6.747152 6.681279 6.777102 6.654788 31 C 9.926515 10.166051 10.062887 10.287583 10.314739 32 H 5.547875 6.175692 6.866516 6.523694 5.705769 33 H 5.512973 6.113570 6.001881 4.919425 3.920795 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709103 37 H 5.579822 6.384008 7.202893 7.607925 7.135645 38 H 7.262742 7.902345 8.425727 8.775926 8.434519 39 H 9.230213 9.676644 9.956872 10.306515 10.140675 40 H 8.130281 8.300172 7.946834 7.990509 8.072208 41 H 5.773827 6.113716 5.892962 5.864497 5.763649 42 H 4.309108 5.251081 5.278634 4.281494 2.974912 43 H 4.676289 5.872761 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093774 4.721073 3.028402 2.508345 1.400613 27 C 7.279642 5.973840 4.409646 3.779564 2.421903 28 C 7.451656 6.309442 5.209118 4.270231 2.794428 29 C 6.492867 5.521982 4.950443 3.765425 2.422061 30 C 5.133199 4.137146 3.768401 2.486312 1.400061 31 C 8.829840 7.727398 6.620206 5.705432 4.229643 32 H 6.295541 7.319430 9.048564 9.453971 10.879274 33 H 5.003067 6.456257 8.792574 8.603279 9.779566 34 H 2.953565 3.063192 4.299888 4.663553 5.987662 35 H 4.923052 5.324876 6.754080 6.299606 6.963274 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288236 4.840317 2.737452 2.738094 2.162743 39 H 8.220313 6.865125 5.070745 4.653155 3.404466 40 H 6.953942 6.157763 5.889761 4.632821 3.404748 41 H 4.484938 3.744547 4.035293 2.679157 2.147676 42 H 2.758849 4.154233 6.485966 6.219221 7.372970 43 H 3.082860 4.119964 6.095541 6.159751 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912903 13.228064 13.598487 12.713166 11.340810 33 H 11.050911 12.175529 12.169823 11.034558 9.786452 34 H 6.960845 8.219533 8.620920 7.867449 6.542242 35 H 8.144885 8.962730 8.750756 7.670991 6.703737 36 H 6.255092 7.325340 7.327830 6.258810 4.971143 37 H 2.922573 4.252547 5.282355 5.303569 4.304195 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872497 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736010 9.783823 8.717443 7.449356 43 H 8.518310 9.747062 10.032130 9.150815 7.832898 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458578 4.166973 0.000000 34 H 10.007341 5.504166 6.080823 0.000000 35 H 9.852647 7.880623 6.996228 4.191200 0.000000 36 H 8.645963 6.865250 4.864252 3.963093 5.178132 37 H 6.621977 9.745319 9.770920 5.004972 7.557727 38 H 4.582942 11.781759 11.257376 6.905438 8.589132 39 H 2.675683 14.045642 13.147801 9.024891 9.916982 40 H 2.676306 13.175017 11.220788 8.448565 7.758138 41 H 4.595894 10.705882 8.914678 6.105175 5.945689 42 H 11.092677 5.195693 2.573309 4.785254 6.272267 43 H 11.397094 4.810903 3.530621 4.753937 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591428 2.279743 0.000000 39 H 8.314082 4.705931 2.453801 0.000000 40 H 6.590645 6.321159 4.956566 4.303187 0.000000 41 H 4.194746 4.776281 4.296264 4.955353 2.475341 42 H 2.491782 7.491348 8.824372 10.690119 8.997687 43 H 3.227613 6.971422 8.518967 10.597341 9.609547 41 42 43 41 H 0.000000 42 H 6.657694 0.000000 43 H 7.235437 1.775805 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): 0.3258601 0.0643691 0.0619615 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 2863.8717289992 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 = 2863.8375810460 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000052 0.000048 -0.000030 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2130 391. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001335 -0.000000125 -0.000000112 2 9 -0.000000226 -0.000001643 0.000000075 3 9 -0.000001312 0.000001190 0.000000116 4 8 0.000000957 0.000000669 -0.000000010 5 1 0.000001185 0.000000637 -0.000000299 6 7 0.000000008 0.000001674 0.000000107 7 7 0.000000910 0.000001711 -0.000000181 8 7 0.000000276 0.000001746 0.000000305 9 7 0.000000043 -0.000000196 -0.000000017 10 7 -0.000000943 -0.000002055 0.000000064 11 6 0.000000589 0.000001683 -0.000000474 12 6 -0.000000226 0.000002145 0.000000094 13 6 0.000000328 0.000001575 0.000000018 14 6 0.000000797 0.000001213 -0.000000015 15 6 -0.000000519 -0.000000001 0.000000227 16 6 0.000000085 -0.000000557 -0.000000075 17 6 -0.000000526 -0.000000878 -0.000000027 18 6 -0.000001245 -0.000000935 0.000000106 19 6 -0.000001378 -0.000000358 0.000000249 20 6 -0.000000902 0.000000702 -0.000000152 21 6 -0.000000265 0.000000697 -0.000000069 22 6 0.000000589 -0.000000031 -0.000000050 23 6 0.000001188 -0.000000650 -0.000000004 24 6 0.000000456 -0.000000650 -0.000000032 25 6 0.000000264 -0.000000906 -0.000000020 26 6 0.000000609 -0.000001114 -0.000000001 27 6 0.000000424 -0.000001530 -0.000000195 28 6 -0.000000426 -0.000001427 0.000000163 29 6 -0.000000902 -0.000001242 0.000000081 30 6 -0.000000562 -0.000000789 0.000000091 31 6 -0.000000825 -0.000001545 0.000000054 32 1 0.000001006 0.000001437 -0.000000158 33 1 -0.000000704 0.000002431 0.000000036 34 1 0.000000554 -0.000000695 -0.000000013 35 1 -0.000001683 -0.000001304 0.000000164 36 1 -0.000000438 0.000001000 0.000000060 37 1 0.000001637 -0.000001099 -0.000000135 38 1 0.000001190 -0.000001328 -0.000000136 39 1 0.000000667 -0.000001785 -0.000000033 40 1 -0.000001475 -0.000000995 0.000000163 41 1 -0.000000927 -0.000000533 0.000000086 42 1 -0.000000301 0.000001878 0.000000019 43 1 0.000000686 0.000001980 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 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 0.000000257 RMS 0.000000076 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= 2.96D-11 DEPred=-5.30D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.18190191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58141 0.41859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 -0.00000 0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 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-3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.533524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726918 5.241232 7.313451 2 9 0 -1.081507 8.017175 3.886885 3 9 0 3.942219 9.708335 4.065600 4 8 0 3.113876 5.632787 4.849596 5 1 0 3.282235 5.418404 3.910336 6 7 0 5.206602 7.486686 0.927447 7 7 0 4.349714 6.049017 2.434262 8 7 0 4.957414 7.084180 3.062056 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540253 9.410978 15.373989 11 6 0 4.523255 6.339396 1.157386 12 6 0 5.457248 7.928548 2.149205 13 6 0 4.960818 7.154168 4.513306 14 6 0 3.562567 6.916588 5.053940 15 6 0 2.450198 8.030542 4.955520 16 6 0 1.092328 7.559626 4.617161 17 6 0 0.152961 8.435575 4.211290 18 6 0 0.395504 9.854165 4.353786 19 6 0 1.685206 10.264598 4.333230 20 6 0 2.693354 9.394643 4.472597 21 6 0 3.119369 7.537986 6.306971 22 6 0 2.338086 6.871796 7.369178 23 6 0 1.066686 5.465535 8.879422 24 6 0 1.345882 6.720255 9.346060 25 6 0 0.942434 7.281842 10.649988 26 6 0 0.409268 6.470508 11.659537 27 6 0 0.024191 7.012949 12.874879 28 6 0 0.174679 8.386434 13.099327 29 6 0 0.712861 9.206868 12.101867 30 6 0 1.092328 8.653140 10.889243 31 6 0 -0.220617 8.953023 14.357326 32 1 0 4.143932 5.700302 0.373426 33 1 0 5.982932 8.833419 2.414338 34 1 0 0.856071 6.508055 4.713146 35 1 0 -0.443288 10.491846 4.628090 36 1 0 3.765218 8.310269 6.711899 37 1 0 0.508573 4.673563 9.356812 38 1 0 0.301063 5.402517 11.506867 39 1 0 -0.386325 6.377533 13.651157 40 1 0 0.830067 10.270085 12.277897 41 1 0 1.509472 9.282298 10.112257 42 1 0 5.360581 8.120265 4.807247 43 1 0 5.603782 6.364148 4.909171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228237 0.000000 3 F 5.950723 5.303752 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745877 5.079016 4.343178 0.978015 0.000000 6 N 7.611262 6.969936 4.047517 4.816606 4.108357 7 N 5.598041 5.956670 4.027149 2.744882 1.927687 8 N 5.648621 6.165987 2.987292 2.949656 2.510102 9 N 2.566249 5.587178 5.273016 4.211309 5.162845 10 N 9.354096 11.584006 12.168016 11.763938 12.726641 11 C 6.850008 6.455886 4.488325 4.014730 3.157070 12 C 6.914222 6.766292 3.022503 4.249003 3.759400 13 C 4.685963 6.135705 2.785992 2.416379 2.488793 14 C 3.358842 4.913322 2.985766 1.375218 1.905511 15 C 3.723336 3.689864 2.415176 2.490164 2.933933 16 C 3.612151 2.338420 3.611517 2.802390 3.143267 17 C 4.722771 1.343208 3.999952 4.126750 4.357322 18 C 5.640163 2.402934 3.561391 5.045335 5.310917 19 C 5.841033 3.592329 2.339906 4.874566 5.120052 20 C 5.123990 4.060794 1.350449 3.804014 4.058743 21 C 2.868276 4.871734 3.226645 2.398699 3.203594 22 C 1.742231 5.013170 4.640347 2.912951 3.868766 23 C 1.714200 6.004250 7.031566 4.523102 5.440836 24 C 2.542478 6.113657 6.599458 4.952431 5.915351 25 C 3.988982 7.097648 7.631562 6.409297 7.373600 26 C 4.704868 8.064037 8.979596 7.375092 8.331325 27 C 6.080110 9.111261 10.010966 8.709545 9.670598 28 C 6.765951 9.305022 9.876740 9.180387 10.144144 29 C 6.299484 8.492411 8.675356 8.434118 9.383779 30 C 4.982982 7.359553 7.469767 7.048867 7.997772 31 C 8.196734 10.547372 11.127413 10.608475 11.571651 32 H 7.363196 6.709509 5.453180 4.593655 3.651262 33 H 7.417465 7.262296 2.767066 4.940244 4.603705 34 H 3.020729 2.591208 4.492819 2.425365 2.778149 35 H 6.284099 2.660959 4.490318 6.026021 6.335180 36 H 3.733031 5.617592 2.998135 3.325857 4.055232 37 H 2.445800 6.605164 8.070674 5.293648 6.157280 38 H 4.432134 8.173864 9.336516 7.230782 8.160571 39 H 6.776687 9.925356 11.032381 9.501238 10.452839 40 H 7.123161 8.895998 8.800163 9.049860 9.978377 41 H 4.920448 6.860682 6.531601 6.602169 7.519055 42 H 5.270048 6.508317 2.254719 3.352167 3.524773 43 H 4.698040 6.962087 3.828315 2.595780 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618617 6.149663 0.000000 10 N 15.666263 14.235557 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400828 12 C 1.323162 2.200120 1.340183 7.188459 14.596661 13 C 3.609621 2.432537 1.452941 4.917566 12.381817 14 C 4.478370 2.869668 2.437475 3.778643 11.382378 15 C 4.911101 3.727109 3.281302 3.577978 10.926706 16 C 5.526894 4.202089 4.193244 3.978348 11.036402 17 C 6.101090 5.144533 5.121502 4.764433 11.226655 18 C 6.363287 5.813734 5.491121 5.028821 11.068736 19 C 5.631730 5.336366 4.736907 4.990743 11.295118 20 C 4.746030 4.253416 3.528999 4.469234 11.370876 21 C 5.770480 4.327661 3.756836 2.409101 9.955488 22 C 7.078302 5.392309 5.045521 1.301668 8.877459 23 C 9.190095 7.256639 7.183280 2.307288 7.767122 24 C 9.293310 7.566143 7.257018 1.377054 6.865379 25 C 10.618516 8.979285 8.586958 2.459695 5.389598 26 C 11.799355 10.040441 9.745712 3.737187 4.831678 27 C 13.031613 11.342213 10.983317 4.876917 3.509229 28 C 13.201683 11.689227 11.194517 5.074806 2.595170 29 C 12.166362 10.800986 10.209809 4.230098 3.509806 30 C 10.840906 9.427551 8.869351 2.846602 4.832451 31 C 14.559069 13.095061 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147061 33 H 2.151098 3.228110 2.128630 7.336004 14.520264 34 H 5.849474 4.196375 4.458591 4.074657 11.136887 35 H 7.392361 6.893800 6.575123 5.478578 10.800556 36 H 6.017953 4.873712 4.030630 2.576241 9.735524 37 H 10.051832 8.035418 8.076336 3.350232 7.729783 38 H 11.846189 9.955988 9.788995 4.091124 5.632956 39 H 13.942877 12.180177 11.882085 5.839032 3.491938 40 H 12.479346 11.273973 10.588517 4.862944 3.493083 41 H 10.062490 8.801857 8.150175 2.480945 5.648341 42 H 3.934206 3.308017 2.069228 4.966886 12.171353 43 H 4.155955 2.792341 2.085203 5.149372 12.511785 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054529 3.612667 1.517839 0.000000 15 C 4.645789 4.114384 2.695700 1.577322 0.000000 16 C 5.022974 5.027867 3.891067 2.589663 1.476503 17 C 5.728854 5.713557 4.984848 3.826590 2.448515 18 C 6.293560 5.847173 5.306366 4.376055 2.812374 19 C 5.792038 4.945239 4.520711 3.905518 2.442020 20 C 4.865562 3.897011 3.187911 2.689655 1.467348 21 C 5.470442 4.785941 2.599131 1.467190 1.586450 22 C 6.606418 6.172035 3.887732 2.619482 2.679740 23 C 8.505371 8.404718 6.089229 4.792629 4.887778 24 C 8.791765 8.376039 6.050748 4.834722 4.713089 25 C 10.189209 9.647025 7.336387 6.189852 5.938087 26 C 11.279949 10.865284 8.500154 7.333225 7.179342 27 C 12.569602 12.058048 9.711134 8.584666 8.344894 28 C 12.872856 12.166362 9.906834 8.852484 8.463229 29 C 11.938306 11.099495 8.935601 7.939740 7.447976 30 C 10.575146 9.796215 7.606885 6.570271 6.118865 31 C 14.267928 13.502811 11.268889 10.247562 9.817239 32 H 1.080241 3.137399 4.463142 4.870785 5.412424 33 H 3.151307 1.079551 2.875808 4.062008 4.425204 34 H 5.110784 5.455495 4.160090 2.758289 2.217646 35 H 7.345418 6.894323 6.352766 5.386157 3.812805 36 H 5.942354 4.881276 2.756780 2.175371 2.211875 37 H 9.280262 9.329197 7.031034 5.733476 5.866054 38 H 11.216791 10.978749 8.584375 7.387157 7.378716 39 H 13.423849 12.994148 10.615809 9.476100 9.294752 40 H 12.359438 11.379103 9.330643 8.420098 7.826722 41 H 9.896124 8.990426 6.912957 5.949651 5.389229 42 H 4.146576 2.666699 1.086073 2.177740 2.915539 43 H 3.904362 3.175883 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658809 2.644540 22 C 3.098164 4.146376 4.664841 4.599384 3.857610 23 C 4.748973 5.607806 6.339711 6.639385 6.124055 24 C 4.809503 5.543576 5.970545 6.148656 5.720024 25 C 6.041079 6.588717 6.823352 7.024954 6.759424 26 C 7.158757 7.707370 8.051293 8.348527 8.088246 27 C 8.344440 8.780559 8.989962 9.289347 9.132100 28 C 8.571629 8.888199 8.870596 9.091405 9.043267 29 C 7.673214 7.947929 7.781546 7.900378 7.884375 30 C 6.366693 6.747207 6.681334 6.777139 6.654807 31 C 9.926539 10.166088 10.062925 10.287609 10.314753 32 H 5.547852 6.175660 6.866481 6.523662 5.705745 33 H 5.512984 6.113581 6.001894 4.919437 3.920807 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393095 3.715362 2.709102 37 H 5.579823 6.384010 7.202895 7.607924 7.135644 38 H 7.262731 7.902329 8.425714 8.775919 8.434517 39 H 9.230213 9.676644 9.956874 10.306516 10.140677 40 H 8.130328 8.300243 7.946909 7.990559 8.072233 41 H 5.773879 6.113793 5.893041 5.864550 5.763676 42 H 4.309111 5.251085 5.278639 4.281499 2.974917 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295535 7.319427 9.048564 9.453970 10.879273 33 H 5.003072 6.456261 8.792578 8.603283 9.779568 34 H 2.953566 3.063198 4.299891 4.663565 5.987679 35 H 4.923053 5.324882 6.754083 6.299624 6.963304 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953936 6.157760 5.889764 4.632821 3.404748 41 H 4.484930 3.744543 4.035297 2.679157 2.147676 42 H 2.758850 4.154232 6.485965 6.219217 7.372965 43 H 3.082864 4.119965 6.095543 6.159749 7.451665 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912902 13.228062 13.598486 12.713165 11.340809 33 H 11.050918 12.175534 12.169823 11.034551 9.786446 34 H 6.960847 8.219540 8.620941 7.867483 6.542277 35 H 8.144891 8.962745 8.750799 7.671062 6.703805 36 H 6.255097 7.325343 7.327824 6.258795 4.971127 37 H 2.922569 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736011 9.783814 8.717424 7.449337 43 H 8.518317 9.747066 10.032121 9.150794 7.832877 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458577 4.166973 0.000000 34 H 10.007364 5.504149 6.080834 0.000000 35 H 9.852694 7.880587 6.996241 4.191200 0.000000 36 H 8.645956 6.865245 4.864255 3.963095 5.178133 37 H 6.621981 9.745319 9.770924 5.004973 7.557729 38 H 4.582941 11.781758 11.257389 6.905425 8.589115 39 H 2.675683 14.045640 13.147810 9.024889 9.916983 40 H 2.676306 13.175015 11.220776 8.448609 7.758231 41 H 4.595894 10.705881 8.914667 6.105223 5.945785 42 H 11.092667 5.195692 2.573310 4.785257 6.272272 43 H 11.397084 4.810908 3.530616 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279730 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590624 6.321167 4.956566 4.303187 0.000000 41 H 4.194718 4.776288 4.296265 4.955353 2.475341 42 H 2.491784 7.491347 8.824386 10.690126 8.997661 43 H 3.227621 6.971423 8.518988 10.597352 9.609517 41 42 43 41 H 0.000000 42 H 6.657664 0.000000 43 H 7.235405 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716216590 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 = 2863.8374737051 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000026 -0.000022 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 3.66D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3244 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 1525. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001334 -0.000000300 -0.000000098 2 9 -0.000000230 -0.000001660 0.000000041 3 9 -0.000001263 0.000001129 0.000000119 4 8 0.000001080 0.000000642 -0.000000111 5 1 0.000001189 0.000000779 -0.000000106 6 7 0.000000026 0.000002008 -0.000000124 7 7 0.000000918 0.000001617 -0.000000104 8 7 0.000000266 0.000001662 -0.000000025 9 7 -0.000000005 -0.000000127 0.000000074 10 7 -0.000000978 -0.000001991 0.000000025 11 6 0.000000624 0.000001538 -0.000000064 12 6 -0.000000216 0.000002105 0.000000149 13 6 0.000000245 0.000001691 -0.000000075 14 6 0.000000462 0.000000947 -0.000000016 15 6 -0.000000281 0.000000226 -0.000000073 16 6 0.000000008 -0.000000469 -0.000000015 17 6 -0.000000506 -0.000000972 0.000000069 18 6 -0.000001268 -0.000000912 0.000000125 19 6 -0.000001477 -0.000000103 0.000000160 20 6 -0.000000983 0.000000415 0.000000088 21 6 -0.000000007 0.000000598 -0.000000039 22 6 0.000000417 0.000000025 -0.000000036 23 6 0.000001188 -0.000000671 -0.000000106 24 6 0.000000534 -0.000000585 -0.000000049 25 6 0.000000189 -0.000000878 -0.000000008 26 6 0.000000663 -0.000001194 -0.000000090 27 6 0.000000354 -0.000001672 -0.000000062 28 6 -0.000000398 -0.000001505 -0.000000061 29 6 -0.000000849 -0.000001005 -0.000000063 30 6 -0.000000578 -0.000000843 0.000000056 31 6 -0.000000837 -0.000001569 0.000000389 32 1 0.000001035 0.000001453 -0.000000125 33 1 -0.000000697 0.000002390 0.000000045 34 1 0.000000595 -0.000000637 -0.000000046 35 1 -0.000001651 -0.000001341 0.000000157 36 1 -0.000000422 0.000000926 0.000000048 37 1 0.000001655 -0.000001059 -0.000000156 38 1 0.000001278 -0.000001280 -0.000000079 39 1 0.000000733 -0.000001781 -0.000000012 40 1 -0.000001535 -0.000000998 0.000000149 41 1 -0.000000982 -0.000000530 0.000000097 42 1 -0.000000298 0.000001894 0.000000027 43 1 0.000000665 0.000002039 -0.000000072 ------------------------------------------------------------------- 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 0.000000272 RMS 0.000000048 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= -4.27D-11 DEPred=-2.53D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.43232528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49150 0.50850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.529658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241224 7.313457 2 9 0 -1.081506 8.017195 3.886914 3 9 0 3.942229 9.708331 4.065600 4 8 0 3.113872 5.632785 4.849591 5 1 0 3.282225 5.418405 3.910330 6 7 0 5.206597 7.486684 0.927441 7 7 0 4.349698 6.049020 2.434253 8 7 0 4.957410 7.084175 3.062049 9 7 0 2.067099 7.504718 8.473852 10 7 0 -0.540282 9.410985 15.373972 11 6 0 4.523239 6.339401 1.157378 12 6 0 5.457250 7.928541 2.149199 13 6 0 4.960819 7.154159 4.513299 14 6 0 3.562570 6.916583 5.053938 15 6 0 2.450205 8.030543 4.955526 16 6 0 1.092331 7.559634 4.617174 17 6 0 0.152966 8.435588 4.211312 18 6 0 0.395516 9.854177 4.353810 19 6 0 1.685220 10.264603 4.333246 20 6 0 2.693365 9.394643 4.472604 21 6 0 3.119380 7.537980 6.306972 22 6 0 2.338097 6.871790 7.369180 23 6 0 1.066700 5.465528 8.879426 24 6 0 1.345889 6.720251 9.346060 25 6 0 0.942435 7.281841 10.649985 26 6 0 0.409289 6.470504 11.659542 27 6 0 0.024204 7.012947 12.874882 28 6 0 0.174664 8.386437 13.099317 29 6 0 0.712827 9.206873 12.101849 30 6 0 1.092303 8.653144 10.889229 31 6 0 -0.220640 8.953028 14.357313 32 1 0 4.143908 5.700312 0.373417 33 1 0 5.982943 8.833407 2.414333 34 1 0 0.856070 6.508063 4.713158 35 1 0 -0.443271 10.491860 4.628121 36 1 0 3.765234 8.310258 6.711900 37 1 0 0.508588 4.673557 9.356818 38 1 0 0.301106 5.402510 11.506882 39 1 0 -0.386296 6.377529 13.651166 40 1 0 0.830012 10.270095 12.277870 41 1 0 1.509431 9.282304 10.112236 42 1 0 5.360587 8.120254 4.807241 43 1 0 5.603782 6.364135 4.909159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950726 5.303752 0.000000 4 O 2.854391 4.920707 4.232126 0.000000 5 H 3.745877 5.079017 4.343176 0.978015 0.000000 6 N 7.611264 6.969947 4.047516 4.816607 4.108359 7 N 5.598040 5.956670 4.027143 2.744882 1.927686 8 N 5.648620 6.165990 2.987290 2.949656 2.510102 9 N 2.566249 5.587159 5.273017 4.211310 5.162845 10 N 9.354095 11.583958 12.168015 11.763938 12.726640 11 C 6.850009 6.455891 4.488320 4.014731 3.157070 12 C 6.914223 6.766302 3.022505 4.249004 3.759401 13 C 4.685959 6.135706 2.785992 2.416379 2.488794 14 C 3.358841 4.913322 2.985767 1.375218 1.905511 15 C 3.723340 3.689864 2.415176 2.490165 2.933932 16 C 3.612158 2.338420 3.611516 2.802390 3.143267 17 C 4.722780 1.343208 3.999952 4.126751 4.357322 18 C 5.640170 2.402934 3.561391 5.045335 5.310917 19 C 5.841039 3.592329 2.339906 4.874566 5.120051 20 C 5.123995 4.060794 1.350449 3.804014 4.058741 21 C 2.868275 4.871733 3.226647 2.398699 3.203594 22 C 1.742231 5.013164 4.640349 2.912951 3.868766 23 C 1.714200 6.004246 7.031568 4.523102 5.440835 24 C 2.542478 6.113640 6.599459 4.952432 5.915350 25 C 3.988982 7.097621 7.631562 6.409297 7.373599 26 C 4.704868 8.064024 8.979596 7.375092 8.331325 27 C 6.080110 9.111239 10.010966 8.709545 9.670597 28 C 6.765950 9.304981 9.876739 9.180387 10.144143 29 C 6.299483 8.492357 8.675355 8.434119 9.383778 30 C 4.982981 7.359504 7.469766 7.048867 7.997770 31 C 8.196734 10.547328 11.127412 10.608475 11.571650 32 H 7.363197 6.709513 5.453174 4.593655 3.651263 33 H 7.417466 7.262309 2.767072 4.940246 4.603707 34 H 3.020735 2.591208 4.492818 2.425365 2.778150 35 H 6.284108 2.660959 4.490318 6.026021 6.335180 36 H 3.733029 5.617591 2.998139 3.325857 4.055232 37 H 2.445800 6.605162 8.070676 5.293648 6.157279 38 H 4.432134 8.173867 9.336516 7.230781 8.160571 39 H 6.776687 9.925343 11.032381 9.501238 10.452839 40 H 7.123160 8.895932 8.800161 9.049861 9.978375 41 H 4.920447 6.860619 6.531600 6.602170 7.519052 42 H 5.270044 6.508317 2.254720 3.352167 3.524773 43 H 4.698034 6.962088 3.828315 2.595780 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618615 6.149664 0.000000 10 N 15.666264 14.235556 13.682914 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596666 13 C 3.609621 2.432537 1.452941 4.917569 12.381826 14 C 4.478372 2.869666 2.437475 3.778644 11.382379 15 C 4.911105 3.727107 3.281302 3.577972 10.926695 16 C 5.526902 4.202088 4.193246 3.978335 11.036378 17 C 6.101100 5.144532 5.121504 4.764418 11.226619 18 C 6.363295 5.813731 5.491123 5.028807 11.068700 19 C 5.631735 5.336362 4.736907 4.990733 11.295095 20 C 4.746033 4.253412 3.528998 4.469229 11.370865 21 C 5.770482 4.327659 3.756836 2.409102 9.955490 22 C 7.078304 5.392308 5.045521 1.301668 8.877460 23 C 9.190097 7.256637 7.183280 2.307289 7.767121 24 C 9.293312 7.566141 7.257019 1.377054 6.865378 25 C 10.618517 8.979284 8.586959 2.459695 5.389598 26 C 11.799356 10.040440 9.745711 3.737185 4.831678 27 C 13.031614 11.342212 10.983318 4.876917 3.509229 28 C 13.201684 11.689226 11.194520 5.074807 2.595170 29 C 12.166364 10.800985 10.209814 4.230100 3.509806 30 C 10.840907 9.427550 8.869355 2.846604 4.832451 31 C 14.559070 13.095060 12.565341 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147055 33 H 2.151098 3.228110 2.128630 7.336009 14.520273 34 H 5.849482 4.196375 4.458593 4.074644 11.136863 35 H 7.392369 6.893797 6.575124 5.478561 10.800511 36 H 6.017954 4.873711 4.030630 2.576244 9.735531 37 H 10.051834 8.035416 8.076336 3.350232 7.729781 38 H 11.846189 9.955986 9.788992 4.091122 5.632957 39 H 13.942878 12.180176 11.882084 5.839030 3.491939 40 H 12.479347 11.273972 10.588524 4.862946 3.493083 41 H 10.062492 8.801855 8.150182 2.480949 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171363 43 H 4.155954 2.792344 2.085203 5.149378 12.511800 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054529 3.612669 1.517839 0.000000 15 C 4.645789 4.114389 2.695700 1.577322 0.000000 16 C 5.022977 5.027874 3.891067 2.589663 1.476503 17 C 5.728857 5.713566 4.984848 3.826590 2.448515 18 C 6.293562 5.847181 5.306366 4.376055 2.812374 19 C 5.792038 4.945246 4.520711 3.905518 2.442019 20 C 4.865560 3.897015 3.187911 2.689655 1.467348 21 C 5.470442 4.785943 2.599130 1.467190 1.586449 22 C 6.606419 6.172037 3.887732 2.619482 2.679739 23 C 8.505371 8.404720 6.089228 4.792628 4.887778 24 C 8.791764 8.376041 6.050750 4.834722 4.713085 25 C 10.189207 9.647028 7.336391 6.189852 5.938080 26 C 11.279948 10.865285 8.500153 7.333224 7.179338 27 C 12.569601 12.058050 9.711136 8.584665 8.344889 28 C 12.872854 12.166366 9.906840 8.852485 8.463219 29 C 11.938303 11.099501 8.935612 7.939742 7.447964 30 C 10.575143 9.796221 7.606895 6.570273 6.118853 31 C 14.267926 13.502816 11.268897 10.247564 9.817229 32 H 1.080241 3.137399 4.463142 4.870785 5.412423 33 H 3.151307 1.079551 2.875807 4.062011 4.425210 34 H 5.110788 5.455502 4.160090 2.758289 2.217646 35 H 7.345421 6.894332 6.352766 5.386157 3.812805 36 H 5.942354 4.881277 2.756780 2.175371 2.211876 37 H 9.280262 9.329198 7.031033 5.733476 5.866055 38 H 11.216791 10.978747 8.584370 7.387154 7.378716 39 H 13.423849 12.994149 10.615809 9.476099 9.294748 40 H 12.359434 11.379111 9.330658 8.420101 7.826707 41 H 9.896120 8.990434 6.912971 5.949655 5.389213 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904362 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098160 4.146371 4.664837 4.599383 3.857610 23 C 4.748970 5.607803 6.339710 6.639385 6.124056 24 C 4.809492 5.543563 5.970533 6.148649 5.720021 25 C 6.041063 6.588696 6.823332 7.024941 6.759417 26 C 7.158750 7.707360 8.051283 8.348521 8.088243 27 C 8.344429 8.780543 8.989946 9.289337 9.132095 28 C 8.571608 8.888167 8.870566 9.091385 9.043257 29 C 7.673185 7.947886 7.781504 7.900350 7.884361 30 C 6.366666 6.747167 6.681295 6.777113 6.654795 31 C 9.926517 10.166054 10.062892 10.287587 10.314742 32 H 5.547853 6.175662 6.866481 6.523660 5.705742 33 H 5.512993 6.113593 6.001906 4.919448 3.920815 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709103 37 H 5.579822 6.384009 7.202895 7.607926 7.135646 38 H 7.262733 7.902332 8.425716 8.775920 8.434518 39 H 9.230206 9.676634 9.956864 10.306510 10.140674 40 H 8.130293 8.300191 7.946855 7.990523 8.072216 41 H 5.773843 6.113741 5.892989 5.864515 5.763659 42 H 4.309111 5.251085 5.278638 4.281499 2.974916 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400060 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295535 7.319427 9.048564 9.453968 10.879270 33 H 5.003075 6.456264 8.792581 8.603286 9.779573 34 H 2.953565 3.063193 4.299887 4.663553 5.987662 35 H 4.923052 5.324878 6.754082 6.299610 6.963280 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737450 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653155 3.404466 40 H 6.953940 6.157762 5.889762 4.632820 3.404748 41 H 4.484934 3.744545 4.035295 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219220 7.372969 43 H 3.082863 4.119965 6.095541 6.159753 7.451673 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912901 13.228060 13.598481 12.713158 11.340803 33 H 11.050920 12.175538 12.169830 11.034562 9.786456 34 H 6.960839 8.219527 8.620920 7.867454 6.542249 35 H 8.144879 8.962725 8.750761 7.671008 6.703756 36 H 6.255096 7.325344 7.327830 6.258806 4.971138 37 H 2.922571 4.252546 5.282356 5.303571 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613424 9.736013 9.783823 8.717438 7.449350 43 H 8.518318 9.747070 10.032134 9.150813 7.832895 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007341 5.504153 6.080842 0.000000 35 H 9.852652 7.880587 6.996253 4.191200 0.000000 36 H 8.645963 6.865244 4.864258 3.963093 5.178132 37 H 6.621978 9.745320 9.770926 5.004970 7.557729 38 H 4.582942 11.781759 11.257387 6.905426 8.589118 39 H 2.675683 14.045639 13.147812 9.024881 9.916971 40 H 2.676306 13.175007 11.220790 8.448575 7.758163 41 H 4.595894 10.705873 8.914680 6.105189 5.945721 42 H 11.092677 5.195692 2.573309 4.785257 6.272271 43 H 11.397099 4.810909 3.530613 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591436 2.279736 0.000000 39 H 8.314087 4.705929 2.453801 0.000000 40 H 6.590638 6.321163 4.956566 4.303187 0.000000 41 H 4.194735 4.776284 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824380 10.690125 8.997679 43 H 3.227619 6.971422 8.518981 10.597353 9.609542 41 42 43 41 H 0.000000 42 H 6.657683 0.000000 43 H 7.235428 1.775805 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): 0.3258604 0.0643690 0.0619615 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 2863.8720139354 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 = 2863.8378659715 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000001 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 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2785 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2837 89. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001348 -0.000000245 -0.000000107 2 9 -0.000000281 -0.000001664 0.000000025 3 9 -0.000001074 0.000001189 0.000000060 4 8 0.000001031 0.000000607 -0.000000061 5 1 0.000001195 0.000000763 -0.000000174 6 7 -0.000000003 0.000001937 0.000000123 7 7 0.000000784 0.000001428 -0.000000114 8 7 0.000000437 0.000001839 0.000000109 9 7 0.000000098 -0.000000160 -0.000000081 10 7 -0.000000983 -0.000001970 0.000000118 11 6 0.000000733 0.000001688 -0.000000284 12 6 -0.000000267 0.000002117 -0.000000150 13 6 0.000000228 0.000001666 -0.000000007 14 6 0.000000529 0.000001102 0.000000052 15 6 -0.000000441 -0.000000021 0.000000018 16 6 0.000000056 -0.000000490 -0.000000005 17 6 -0.000000405 -0.000000967 0.000000061 18 6 -0.000001286 -0.000000849 0.000000130 19 6 -0.000001636 -0.000000043 0.000000129 20 6 -0.000001019 0.000000356 0.000000164 21 6 -0.000000092 0.000000596 -0.000000002 22 6 0.000000430 0.000000096 -0.000000025 23 6 0.000001133 -0.000000756 -0.000000125 24 6 0.000000555 -0.000000552 -0.000000055 25 6 0.000000172 -0.000000911 0.000000006 26 6 0.000000598 -0.000001233 -0.000000023 27 6 0.000000346 -0.000001495 -0.000000051 28 6 -0.000000430 -0.000001396 0.000000106 29 6 -0.000000904 -0.000001119 0.000000141 30 6 -0.000000544 -0.000000750 0.000000088 31 6 -0.000000732 -0.000001729 -0.000000026 32 1 0.000001034 0.000001446 -0.000000086 33 1 -0.000000715 0.000002329 0.000000061 34 1 0.000000608 -0.000000570 -0.000000054 35 1 -0.000001619 -0.000001364 0.000000143 36 1 -0.000000441 0.000000924 0.000000025 37 1 0.000001653 -0.000001072 -0.000000141 38 1 0.000001223 -0.000001275 -0.000000110 39 1 0.000000690 -0.000001781 -0.000000058 40 1 -0.000001466 -0.000001038 0.000000144 41 1 -0.000000920 -0.000000536 0.000000089 42 1 -0.000000293 0.000001888 0.000000023 43 1 0.000000672 0.000002014 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 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 0.000000137 RMS 0.000000039 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= 4.09D-12 DEPred=-1.53D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.56246339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000265 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.906023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726902 5.241240 7.313448 2 9 0 -1.081507 8.017139 3.886848 3 9 0 3.942205 9.708338 4.065599 4 8 0 3.113884 5.632788 4.849604 5 1 0 3.282243 5.418404 3.910344 6 7 0 5.206613 7.486696 0.927457 7 7 0 4.349718 6.049028 2.434269 8 7 0 4.957419 7.084190 3.062065 9 7 0 2.067088 7.504724 8.473854 10 7 0 -0.540222 9.410974 15.374006 11 6 0 4.523263 6.339408 1.157393 12 6 0 5.457256 7.928558 2.149216 13 6 0 4.960818 7.154178 4.513316 14 6 0 3.562566 6.916593 5.053944 15 6 0 2.450188 8.030537 4.955512 16 6 0 1.092325 7.559609 4.617144 17 6 0 0.152955 8.435550 4.211262 18 6 0 0.395486 9.854142 4.353753 19 6 0 1.685185 10.264584 4.333206 20 6 0 2.693339 9.394638 4.472585 21 6 0 3.119356 7.537994 6.306969 22 6 0 2.338076 6.871801 7.369177 23 6 0 1.066675 5.465541 8.879421 24 6 0 1.345876 6.720258 9.346062 25 6 0 0.942435 7.281844 10.649993 26 6 0 0.409234 6.470516 11.659528 27 6 0 0.024165 7.012955 12.874874 28 6 0 0.174695 8.386433 13.099338 29 6 0 0.712913 9.206860 12.101892 30 6 0 1.092373 8.653134 10.889265 31 6 0 -0.220593 8.953021 14.357340 32 1 0 4.143941 5.700315 0.373432 33 1 0 5.982940 8.833429 2.414350 34 1 0 0.856075 6.508037 4.713132 35 1 0 -0.443314 10.491817 4.628047 36 1 0 3.765195 8.310284 6.711897 37 1 0 0.508563 4.673568 9.356811 38 1 0 0.300993 5.402531 11.506845 39 1 0 -0.386379 6.377544 13.651140 40 1 0 0.830153 10.270072 12.277935 41 1 0 1.509543 9.282288 10.112289 42 1 0 5.360577 8.120277 4.807257 43 1 0 5.603784 6.364160 4.909182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228228 0.000000 3 F 5.950719 5.303752 0.000000 4 O 2.854392 4.920704 4.232126 0.000000 5 H 3.745876 5.079005 4.343177 0.978015 0.000000 6 N 7.611264 6.969922 4.047512 4.816609 4.108363 7 N 5.598042 5.956647 4.027140 2.744884 1.927690 8 N 5.648624 6.165978 2.987289 2.949658 2.510106 9 N 2.566248 5.587203 5.273015 4.211308 5.162844 10 N 9.354097 11.584065 12.168017 11.763937 12.726641 11 C 6.850009 6.455862 4.488316 4.014733 3.157074 12 C 6.914226 6.766286 3.022503 4.249006 3.759405 13 C 4.685967 6.135703 2.785993 2.416379 2.488795 14 C 3.358844 4.913322 2.985765 1.375219 1.905511 15 C 3.723330 3.689863 2.415176 2.490163 2.933928 16 C 3.612143 2.338420 3.611517 2.802388 3.143258 17 C 4.722763 1.343208 3.999952 4.126749 4.357312 18 C 5.640153 2.402933 3.561391 5.045333 5.310909 19 C 5.841025 3.592329 2.339906 4.874565 5.120046 20 C 5.123984 4.060794 1.350449 3.804013 4.058739 21 C 2.868276 4.871736 3.226641 2.398698 3.203593 22 C 1.742231 5.013178 4.640344 2.912950 3.868765 23 C 1.714200 6.004258 7.031563 4.523103 5.440835 24 C 2.542478 6.113682 6.599456 4.952431 5.915350 25 C 3.988983 7.097685 7.631561 6.409297 7.373600 26 C 4.704868 8.064050 8.979595 7.375092 8.331325 27 C 6.080110 9.111284 10.010966 8.709545 9.670598 28 C 6.765952 9.305073 9.876740 9.180387 10.144144 29 C 6.299485 8.492486 8.675356 8.434117 9.383779 30 C 4.982983 7.359625 7.469767 7.048866 7.997772 31 C 8.196735 10.547428 11.127413 10.608474 11.571651 32 H 7.363196 6.709476 5.453169 4.593658 3.651266 33 H 7.417469 7.262299 2.767073 4.940248 4.603711 34 H 3.020721 2.591208 4.492819 2.425363 2.778140 35 H 6.284089 2.660958 4.490318 6.026019 6.335171 36 H 3.733033 5.617593 2.998129 3.325857 4.055233 37 H 2.445799 6.605171 8.070671 5.293649 6.157279 38 H 4.432134 8.173851 9.336516 7.230784 8.160572 39 H 6.776687 9.925365 11.032380 9.501239 10.452839 40 H 7.123162 8.896094 8.800163 9.049858 9.978377 41 H 4.920450 6.860777 6.531602 6.602168 7.519055 42 H 5.270051 6.508320 2.254722 3.352167 3.524775 43 H 4.698048 6.962084 3.828316 2.595776 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618614 6.149660 0.000000 10 N 15.666261 14.235554 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188458 14.596657 13 C 3.609621 2.432537 1.452941 4.917563 12.381808 14 C 4.478370 2.869665 2.437475 3.778643 11.382376 15 C 4.911096 3.727098 3.281298 3.577985 10.926718 16 C 5.526886 4.202072 4.193238 3.978365 11.036432 17 C 6.101077 5.144512 5.121494 4.764456 11.226701 18 C 6.363273 5.813713 5.491113 5.028842 11.068781 19 C 5.631717 5.336348 4.736900 4.990756 11.295147 20 C 4.746022 4.253402 3.528994 4.469241 11.370891 21 C 5.770478 4.327657 3.756836 2.409101 9.955487 22 C 7.078301 5.392307 5.045520 1.301667 8.877460 23 C 9.190097 7.256639 7.183282 2.307288 7.767123 24 C 9.293310 7.566141 7.257017 1.377054 6.865379 25 C 10.618515 8.979283 8.586955 2.459694 5.389598 26 C 11.799356 10.040442 9.745714 3.737189 4.831677 27 C 13.031613 11.342213 10.983318 4.876919 3.509229 28 C 13.201682 11.689225 11.194513 5.074806 2.595170 29 C 12.166359 10.800981 10.209800 4.230096 3.509807 30 C 10.840902 9.427546 8.869342 2.846599 4.832452 31 C 14.559067 13.095058 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147062 33 H 2.151098 3.228110 2.128630 7.336004 14.520258 34 H 5.849469 4.196361 4.458587 4.074674 11.136917 35 H 7.392346 6.893779 6.575115 5.478602 10.800613 36 H 6.017950 4.873710 4.030629 2.576236 9.735516 37 H 10.051834 8.035419 8.076338 3.350232 7.729787 38 H 11.846193 9.955992 9.789003 4.091129 5.632956 39 H 13.942879 12.180178 11.882088 5.839034 3.491938 40 H 12.479340 11.273966 10.588504 4.862940 3.493084 41 H 10.062485 8.801850 8.150162 2.480939 5.648341 42 H 3.934205 3.308017 2.069228 4.966882 12.171340 43 H 4.155956 2.792345 2.085203 5.149368 12.511771 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612668 1.517839 0.000000 15 C 4.645779 4.114384 2.695701 1.577322 0.000000 16 C 5.022958 5.027864 3.891066 2.589664 1.476502 17 C 5.728832 5.713552 4.984846 3.826590 2.448514 18 C 6.293537 5.847168 5.306366 4.376055 2.812374 19 C 5.792019 4.945235 4.520712 3.905518 2.442020 20 C 4.865547 3.897009 3.187912 2.689654 1.467348 21 C 5.470438 4.785941 2.599133 1.467190 1.586449 22 C 6.606417 6.172035 3.887732 2.619482 2.679742 23 C 8.505372 8.404720 6.089230 4.792630 4.887778 24 C 8.791765 8.376039 6.050746 4.834722 4.713095 25 C 10.189208 9.647023 7.336382 6.189851 5.938095 26 C 11.279950 10.865287 8.500157 7.333228 7.179345 27 C 12.569602 12.058049 9.711135 8.584667 8.344900 28 C 12.872855 12.166358 9.906826 8.852483 8.463240 29 C 11.938304 11.099487 8.935585 7.939736 7.447993 30 C 10.575144 9.796208 7.606870 6.570267 6.118882 31 C 14.267927 13.502807 11.268881 10.247561 9.817251 32 H 1.080241 3.137399 4.463143 4.870783 5.412411 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110772 5.455494 4.160089 2.758291 2.217646 35 H 7.345394 6.894318 6.352766 5.386157 3.812805 36 H 5.942350 4.881275 2.756783 2.175371 2.211875 37 H 9.280264 9.329199 7.031035 5.733477 5.866053 38 H 11.216794 10.978756 8.584387 7.387163 7.378714 39 H 13.423850 12.994152 10.615814 9.476103 9.294754 40 H 12.359435 11.379091 9.330622 8.420092 7.826743 41 H 9.896121 8.990415 6.912934 5.949645 5.389253 42 H 4.146576 2.666699 1.086073 2.177740 2.915544 43 H 3.904364 3.175882 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098170 4.146383 4.664846 4.599387 3.857611 23 C 4.748977 5.607811 6.339715 6.639386 6.124054 24 C 4.809517 5.543596 5.970562 6.148666 5.720029 25 C 6.041099 6.588746 6.823379 7.024971 6.759432 26 C 7.158764 7.707380 8.051302 8.348533 8.088249 27 C 8.344452 8.780577 8.989978 9.289357 9.132105 28 C 8.571656 8.888239 8.870635 9.091430 9.043279 29 C 7.673254 7.947988 7.781605 7.900416 7.884393 30 C 6.366734 6.747265 6.681391 6.777175 6.654825 31 C 9.926568 10.166131 10.062968 10.287636 10.314766 32 H 5.547831 6.175631 6.866451 6.523638 5.705728 33 H 5.512988 6.113585 6.001898 4.919443 3.920812 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395128 4.393094 3.715360 2.709099 37 H 5.579825 6.384014 7.202897 7.607924 7.135643 38 H 7.262725 7.902320 8.425704 8.775913 8.434515 39 H 9.230218 9.676651 9.956879 10.306520 10.140680 40 H 8.130378 8.300318 7.946986 7.990608 8.072257 41 H 5.773934 6.113871 5.893121 5.864602 5.763702 42 H 4.309114 5.251088 5.278643 4.281505 2.974922 43 H 4.676286 5.872757 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492858 5.521978 4.950448 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295530 7.319425 9.048565 9.453969 10.879273 33 H 5.003074 6.456263 8.792581 8.603283 9.779566 34 H 2.953569 3.063205 4.299896 4.663580 5.987700 35 H 4.923055 5.324889 6.754088 6.299645 6.963337 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288250 4.840327 2.737444 2.738096 2.162744 39 H 8.220320 6.865130 5.070742 4.653156 3.404466 40 H 6.953929 6.157758 5.889768 4.632821 3.404748 41 H 4.484921 3.744540 4.035301 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219214 7.372958 43 H 3.082868 4.119966 6.095545 6.159747 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228062 13.598486 12.713166 11.340810 33 H 11.050922 12.175536 12.169819 11.034541 9.786437 34 H 6.960854 8.219552 8.620968 7.867522 6.542316 35 H 8.144902 8.962766 8.750849 7.671136 6.703875 36 H 6.255100 7.325343 7.327817 6.258780 4.971110 37 H 2.922566 4.252545 5.282361 5.303580 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736010 9.783804 8.717404 7.449317 43 H 8.518323 9.747067 10.032110 9.150772 7.832855 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458571 4.166973 0.000000 34 H 10.007392 5.504133 6.080838 0.000000 35 H 9.852748 7.880555 6.996245 4.191200 0.000000 36 H 8.645948 6.865240 4.864255 3.963097 5.178133 37 H 6.621984 9.745321 9.770927 5.004977 7.557731 38 H 4.582941 11.781758 11.257400 6.905418 8.589103 39 H 2.675684 14.045639 13.147815 9.024893 9.916990 40 H 2.676306 13.175017 11.220761 8.448658 7.758329 41 H 4.595894 10.705883 8.914652 6.105275 5.945883 42 H 11.092656 5.195693 2.573310 4.785260 6.272277 43 H 11.397072 4.810911 3.530614 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591454 2.279719 0.000000 39 H 8.314094 4.705924 2.453799 0.000000 40 H 6.590601 6.321174 4.956566 4.303187 0.000000 41 H 4.194691 4.776296 4.296265 4.955353 2.475340 42 H 2.491786 7.491347 8.824399 10.690130 8.997632 43 H 3.227628 6.971426 8.519007 10.597361 9.609486 41 42 43 41 H 0.000000 42 H 6.657635 0.000000 43 H 7.235371 1.775806 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): 0.3258594 0.0643688 0.0619615 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 2863.8713685168 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 = 2863.8372205648 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000021 -0.000022 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 3.44D-15 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3059 2918. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001303 -0.000000354 -0.000000137 2 9 -0.000000236 -0.000001674 0.000000019 3 9 -0.000001234 0.000001096 0.000000114 4 8 0.000001198 0.000000604 -0.000000196 5 1 0.000001211 0.000000922 0.000000064 6 7 0.000000050 0.000002206 -0.000000090 7 7 0.000000757 0.000001318 -0.000000053 8 7 0.000000275 0.000001748 -0.000000214 9 7 0.000000065 -0.000000082 0.000000055 10 7 -0.000001058 -0.000001853 0.000000190 11 6 0.000000764 0.000001629 0.000000187 12 6 -0.000000166 0.000002037 -0.000000135 13 6 0.000000166 0.000001777 -0.000000063 14 6 0.000000100 0.000000609 -0.000000044 15 6 0.000000011 0.000000510 -0.000000126 16 6 -0.000000107 -0.000000380 0.000000019 17 6 -0.000000504 -0.000001142 0.000000112 18 6 -0.000001259 -0.000000768 0.000000100 19 6 -0.000001476 -0.000000064 0.000000089 20 6 -0.000001097 0.000000276 0.000000220 21 6 0.000000148 0.000000549 -0.000000023 22 6 0.000000339 0.000000061 -0.000000023 23 6 0.000001269 -0.000000736 -0.000000167 24 6 0.000000463 -0.000000559 -0.000000030 25 6 0.000000165 -0.000000819 -0.000000036 26 6 0.000000660 -0.000001295 -0.000000089 27 6 0.000000286 -0.000001436 0.000000132 28 6 -0.000000449 -0.000001449 0.000000009 29 6 -0.000000892 -0.000000999 0.000000112 30 6 -0.000000586 -0.000000846 0.000000052 31 6 -0.000000632 -0.000001911 -0.000000034 32 1 0.000001037 0.000001460 -0.000000057 33 1 -0.000000691 0.000002345 0.000000091 34 1 0.000000622 -0.000000621 -0.000000073 35 1 -0.000001642 -0.000001370 0.000000169 36 1 -0.000000414 0.000000854 0.000000037 37 1 0.000001648 -0.000001023 -0.000000161 38 1 0.000001277 -0.000001261 -0.000000088 39 1 0.000000739 -0.000001766 -0.000000083 40 1 -0.000001511 -0.000001053 0.000000122 41 1 -0.000000962 -0.000000535 0.000000090 42 1 -0.000000310 0.000001931 0.000000020 43 1 0.000000671 0.000002067 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 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 0.000000202 RMS 0.000000052 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= 4.59D-11 DEPred=-1.91D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.11238805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 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-2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 0.00000 0.00000 0.00003 0.00003 -0.05160 D76 3.07312 0.00000 0.00000 0.00003 0.00003 3.07314 D77 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.575597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726932 5.241225 7.313456 2 9 0 -1.081507 8.017187 3.886906 3 9 0 3.942224 9.708331 4.065599 4 8 0 3.113874 5.632785 4.849593 5 1 0 3.282226 5.418406 3.910331 6 7 0 5.206603 7.486684 0.927443 7 7 0 4.349697 6.049023 2.434255 8 7 0 4.957411 7.084177 3.062051 9 7 0 2.067096 7.504719 8.473852 10 7 0 -0.540274 9.410984 15.373977 11 6 0 4.523242 6.339403 1.157380 12 6 0 5.457256 7.928541 2.149201 13 6 0 4.960819 7.154163 4.513301 14 6 0 3.562569 6.916585 5.053938 15 6 0 2.450202 8.030542 4.955524 16 6 0 1.092329 7.559630 4.617171 17 6 0 0.152963 8.435583 4.211306 18 6 0 0.395511 9.854172 4.353803 19 6 0 1.685214 10.264601 4.333241 20 6 0 2.693360 9.394643 4.472602 21 6 0 3.119377 7.537982 6.306972 22 6 0 2.338094 6.871792 7.369179 23 6 0 1.066698 5.465529 8.879425 24 6 0 1.345887 6.720252 9.346060 25 6 0 0.942434 7.281841 10.649986 26 6 0 0.409281 6.470505 11.659540 27 6 0 0.024199 7.012948 12.874881 28 6 0 0.174668 8.386436 13.099320 29 6 0 0.712838 9.206872 12.101854 30 6 0 1.092311 8.653142 10.889233 31 6 0 -0.220633 8.953027 14.357316 32 1 0 4.143910 5.700315 0.373419 33 1 0 5.982952 8.833404 2.414335 34 1 0 0.856070 6.508060 4.713156 35 1 0 -0.443278 10.491855 4.628111 36 1 0 3.765229 8.310261 6.711900 37 1 0 0.508587 4.673557 9.356817 38 1 0 0.301092 5.402512 11.506877 39 1 0 -0.386306 6.377531 13.651163 40 1 0 0.830030 10.270092 12.277878 41 1 0 1.509445 9.282302 10.112243 42 1 0 5.360585 8.120258 4.807242 43 1 0 5.603782 6.364140 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228245 0.000000 3 F 5.950725 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745877 5.079014 4.343174 0.978015 0.000000 6 N 7.611266 6.969949 4.047517 4.816609 4.108360 7 N 5.598038 5.956664 4.027139 2.744881 1.927686 8 N 5.648620 6.165990 2.987289 2.949657 2.510103 9 N 2.566249 5.587164 5.273017 4.211310 5.162844 10 N 9.354096 11.583971 12.168016 11.763938 12.726639 11 C 6.850008 6.455888 4.488318 4.014731 3.157071 12 C 6.914225 6.766306 3.022508 4.249006 3.759403 13 C 4.685960 6.135706 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723339 3.689864 2.415175 2.490165 2.933930 16 C 3.612157 2.338420 3.611516 2.802391 3.143265 17 C 4.722778 1.343208 3.999952 4.126751 4.357319 18 C 5.640170 2.402934 3.561391 5.045335 5.310914 19 C 5.841038 3.592329 2.339906 4.874567 5.120049 20 C 5.123994 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871733 3.226646 2.398699 3.203593 22 C 1.742231 5.013165 4.640348 2.912951 3.868765 23 C 1.714200 6.004247 7.031568 4.523102 5.440835 24 C 2.542478 6.113644 6.599459 4.952431 5.915350 25 C 3.988982 7.097628 7.631563 6.409297 7.373599 26 C 4.704868 8.064026 8.979596 7.375092 8.331324 27 C 6.080110 9.111244 10.010967 8.709545 9.670597 28 C 6.765951 9.304992 9.876740 9.180387 10.144142 29 C 6.299484 8.492373 8.675356 8.434119 9.383777 30 C 4.982982 7.359518 7.469767 7.048867 7.997770 31 C 8.196734 10.547340 11.127413 10.608475 11.571649 32 H 7.363196 6.709506 5.453170 4.593655 3.651262 33 H 7.417469 7.262318 2.767081 4.940248 4.603709 34 H 3.020734 2.591208 4.492818 2.425366 2.778148 35 H 6.284107 2.660958 4.490318 6.026022 6.335177 36 H 3.733029 5.617591 2.998139 3.325857 4.055231 37 H 2.445800 6.605164 8.070676 5.293648 6.157279 38 H 4.432134 8.173864 9.336517 7.230781 8.160571 39 H 6.776687 9.925345 11.032381 9.501238 10.452839 40 H 7.123161 8.895952 8.800163 9.049860 9.978375 41 H 4.920448 6.860638 6.531601 6.602169 7.519052 42 H 5.270045 6.508317 2.254719 3.352167 3.524773 43 H 4.698035 6.962088 3.828314 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149664 0.000000 10 N 15.666266 14.235554 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596667 13 C 3.609621 2.432537 1.452941 4.917568 12.381823 14 C 4.478374 2.869664 2.437476 3.778644 11.382378 15 C 4.911106 3.727102 3.281302 3.577973 10.926698 16 C 5.526904 4.202083 4.193246 3.978338 11.036384 17 C 6.101102 5.144526 5.121504 4.764421 11.226629 18 C 6.363297 5.813725 5.491122 5.028810 11.068710 19 C 5.631737 5.336357 4.736907 4.990736 11.295101 20 C 4.746035 4.253407 3.528998 4.469230 11.370868 21 C 5.770483 4.327657 3.756836 2.409102 9.955489 22 C 7.078305 5.392306 5.045521 1.301667 8.877459 23 C 9.190099 7.256636 7.183280 2.307289 7.767121 24 C 9.293313 7.566140 7.257019 1.377054 6.865378 25 C 10.618519 8.979282 8.586959 2.459695 5.389598 26 C 11.799358 10.040439 9.745712 3.737186 4.831678 27 C 13.031616 11.342210 10.983318 4.876917 3.509229 28 C 13.201686 11.689224 11.194520 5.074807 2.595170 29 C 12.166365 10.800982 10.209813 4.230099 3.509806 30 C 10.840909 9.427548 8.869354 2.846603 4.832451 31 C 14.559071 13.095058 12.565340 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147055 33 H 2.151098 3.228110 2.128630 7.336012 14.520275 34 H 5.849484 4.196371 4.458593 4.074647 11.136869 35 H 7.392371 6.893791 6.575124 5.478566 10.800524 36 H 6.017955 4.873709 4.030630 2.576243 9.735529 37 H 10.051835 8.035415 8.076336 3.350232 7.729782 38 H 11.846191 9.955986 9.788994 4.091123 5.632957 39 H 13.942880 12.180175 11.882085 5.839031 3.491939 40 H 12.479349 11.273970 10.588522 4.862945 3.493082 41 H 10.062493 8.801853 8.150179 2.480947 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171359 43 H 4.155954 2.792346 2.085203 5.149376 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645787 4.114392 2.695700 1.577322 0.000000 16 C 5.022974 5.027878 3.891067 2.589663 1.476503 17 C 5.728854 5.713571 4.984848 3.826590 2.448515 18 C 6.293558 5.847186 5.306366 4.376055 2.812374 19 C 5.792035 4.945250 4.520711 3.905518 2.442020 20 C 4.865558 3.897020 3.187910 2.689655 1.467348 21 C 5.470441 4.785945 2.599130 1.467190 1.586450 22 C 6.606418 6.172039 3.887732 2.619482 2.679740 23 C 8.505371 8.404722 6.089228 4.792628 4.887779 24 C 8.791764 8.376043 6.050749 4.834722 4.713086 25 C 10.189207 9.647030 7.336390 6.189852 5.938082 26 C 11.279948 10.865288 8.500154 7.333225 7.179339 27 C 12.569601 12.058052 9.711136 8.584665 8.344891 28 C 12.872854 12.166368 9.906838 8.852485 8.463222 29 C 11.938303 11.099502 8.935608 7.939742 7.447968 30 C 10.575143 9.796222 7.606892 6.570272 6.118857 31 C 14.267925 13.502817 11.268895 10.247563 9.817232 32 H 1.080241 3.137399 4.463142 4.870783 5.412420 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110786 5.455505 4.160090 2.758289 2.217646 35 H 7.345417 6.894336 6.352765 5.386157 3.812805 36 H 5.942353 4.881279 2.756780 2.175371 2.211876 37 H 9.280262 9.329200 7.031033 5.733476 5.866055 38 H 11.216791 10.978750 8.584372 7.387155 7.378716 39 H 13.423849 12.994151 10.615809 9.476099 9.294749 40 H 12.359434 11.379112 9.330653 8.420100 7.826712 41 H 9.896120 8.990435 6.912966 5.949653 5.389218 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904363 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658810 2.644540 22 C 3.098161 4.146372 4.664838 4.599384 3.857610 23 C 4.748971 5.607804 6.339711 6.639386 6.124055 24 C 4.809495 5.543566 5.970537 6.148651 5.720022 25 C 6.041067 6.588701 6.823338 7.024945 6.759419 26 C 7.158751 7.707362 8.051286 8.348523 8.088244 27 C 8.344431 8.780546 8.989950 9.289340 9.132096 28 C 8.571613 8.888176 8.870575 9.091391 9.043260 29 C 7.673194 7.947899 7.781517 7.900359 7.884366 30 C 6.366674 6.747179 6.681307 6.777122 6.654799 31 C 9.926523 10.166063 10.062902 10.287593 10.314745 32 H 5.547849 6.175656 6.866475 6.523655 5.705738 33 H 5.513001 6.113602 6.001916 4.919458 3.920824 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709103 37 H 5.579823 6.384010 7.202896 7.607926 7.135646 38 H 7.262731 7.902330 8.425715 8.775919 8.434517 39 H 9.230207 9.676636 9.956866 10.306512 10.140675 40 H 8.130304 8.300206 7.946872 7.990534 8.072221 41 H 5.773854 6.113757 5.893006 5.864527 5.763664 42 H 4.309111 5.251085 5.278638 4.281498 2.974916 43 H 4.676287 5.872759 6.294032 5.558818 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319425 9.048563 9.453967 10.879269 33 H 5.003079 6.456268 8.792584 8.603290 9.779576 34 H 2.953565 3.063194 4.299888 4.663556 5.987667 35 H 4.923053 5.324879 6.754084 6.299615 6.963287 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840321 2.737449 2.738095 2.162743 39 H 8.220316 6.865127 5.070744 4.653156 3.404466 40 H 6.953938 6.157762 5.889763 4.632821 3.404748 41 H 4.484932 3.744545 4.035296 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219219 7.372968 43 H 3.082863 4.119965 6.095541 6.159752 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713158 11.340802 33 H 11.050924 12.175541 12.169833 11.034564 9.786458 34 H 6.960840 8.219530 8.620925 7.867463 6.542257 35 H 8.144882 8.962731 8.750773 7.671025 6.703771 36 H 6.255097 7.325343 7.327828 6.258803 4.971134 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613424 9.736012 9.783820 8.717433 7.449345 43 H 8.518319 9.747069 10.032130 9.150807 7.832889 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458587 4.166973 0.000000 34 H 10.007347 5.504149 6.080848 0.000000 35 H 9.852665 7.880580 6.996263 4.191200 0.000000 36 H 8.645961 6.865242 4.864261 3.963094 5.178132 37 H 6.621979 9.745319 9.770929 5.004971 7.557731 38 H 4.582941 11.781758 11.257392 6.905425 8.589116 39 H 2.675683 14.045638 13.147815 9.024883 9.916974 40 H 2.676306 13.175007 11.220791 8.448585 7.758185 41 H 4.595894 10.705873 8.914682 6.105199 5.945742 42 H 11.092674 5.195692 2.573310 4.785257 6.272271 43 H 11.397094 4.810910 3.530609 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591438 2.279734 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590633 6.321164 4.956566 4.303187 0.000000 41 H 4.194730 4.776286 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824382 10.690125 8.997673 43 H 3.227619 6.971421 8.518984 10.597353 9.609534 41 42 43 41 H 0.000000 42 H 6.657676 0.000000 43 H 7.235420 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8718829898 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 = 2863.8377350301 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000017 0.000019 -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 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3244 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3339 2663. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000000204 -0.000000100 2 9 -0.000000248 -0.000001648 0.000000059 3 9 -0.000001183 0.000001188 0.000000090 4 8 0.000000975 0.000000651 -0.000000044 5 1 0.000001200 0.000000676 -0.000000252 6 7 0.000000028 0.000001861 0.000000014 7 7 0.000000919 0.000001601 -0.000000141 8 7 0.000000322 0.000001765 0.000000157 9 7 0.000000055 -0.000000161 0.000000018 10 7 -0.000000939 -0.000002043 0.000000029 11 6 0.000000615 0.000001614 -0.000000265 12 6 -0.000000283 0.000002127 0.000000099 13 6 0.000000286 0.000001631 -0.000000022 14 6 0.000000634 0.000001132 -0.000000045 15 6 -0.000000463 0.000000026 0.000000136 16 6 0.000000103 -0.000000559 -0.000000010 17 6 -0.000000516 -0.000000881 -0.000000027 18 6 -0.000001308 -0.000000907 0.000000129 19 6 -0.000001488 -0.000000215 0.000000189 20 6 -0.000000955 0.000000554 -0.000000010 21 6 -0.000000099 0.000000610 0.000000016 22 6 0.000000473 0.000000046 -0.000000070 23 6 0.000001156 -0.000000683 -0.000000054 24 6 0.000000494 -0.000000623 -0.000000054 25 6 0.000000214 -0.000000929 -0.000000003 26 6 0.000000637 -0.000001182 -0.000000035 27 6 0.000000394 -0.000001601 -0.000000154 28 6 -0.000000411 -0.000001427 0.000000079 29 6 -0.000000877 -0.000001130 0.000000047 30 6 -0.000000578 -0.000000786 0.000000056 31 6 -0.000000841 -0.000001544 0.000000208 32 1 0.000001033 0.000001436 -0.000000149 33 1 -0.000000715 0.000002398 0.000000029 34 1 0.000000580 -0.000000640 -0.000000036 35 1 -0.000001636 -0.000001326 0.000000158 36 1 -0.000000409 0.000000976 0.000000034 37 1 0.000001649 -0.000001071 -0.000000141 38 1 0.000001201 -0.000001290 -0.000000124 39 1 0.000000661 -0.000001790 -0.000000032 40 1 -0.000001457 -0.000001002 0.000000166 41 1 -0.000000917 -0.000000532 0.000000095 42 1 -0.000000302 0.000001870 0.000000018 43 1 0.000000678 0.000002006 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000158 RMS 0.000000047 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= -4.41D-11 DEPred=-1.58D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.08831611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 0.00000 0.00000 0.00000 0.00000 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000253 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.832192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726902 5.241241 7.313448 2 9 0 -1.081508 8.017135 3.886848 3 9 0 3.942202 9.708338 4.065595 4 8 0 3.113885 5.632788 4.849605 5 1 0 3.282244 5.418404 3.910345 6 7 0 5.206615 7.486695 0.927458 7 7 0 4.349717 6.049030 2.434269 8 7 0 4.957420 7.084191 3.062066 9 7 0 2.067088 7.504725 8.473855 10 7 0 -0.540221 9.410973 15.374007 11 6 0 4.523264 6.339409 1.157394 12 6 0 5.457258 7.928558 2.149216 13 6 0 4.960818 7.154181 4.513316 14 6 0 3.562566 6.916594 5.053944 15 6 0 2.450187 8.030537 4.955511 16 6 0 1.092324 7.559607 4.617143 17 6 0 0.152954 8.435547 4.211261 18 6 0 0.395483 9.854140 4.353752 19 6 0 1.685182 10.264583 4.333204 20 6 0 2.693336 9.394637 4.472583 21 6 0 3.119355 7.537996 6.306969 22 6 0 2.338076 6.871802 7.369177 23 6 0 1.066675 5.465541 8.879420 24 6 0 1.345877 6.720259 9.346062 25 6 0 0.942436 7.281844 10.649993 26 6 0 0.409229 6.470517 11.659526 27 6 0 0.024160 7.012956 12.874872 28 6 0 0.174697 8.386433 13.099339 29 6 0 0.712920 9.206859 12.101895 30 6 0 1.092379 8.653133 10.889268 31 6 0 -0.220592 8.953020 14.357341 32 1 0 4.143941 5.700315 0.373433 33 1 0 5.982944 8.833427 2.414350 34 1 0 0.856075 6.508035 4.713132 35 1 0 -0.443317 10.491814 4.628046 36 1 0 3.765193 8.310287 6.711896 37 1 0 0.508563 4.673569 9.356810 38 1 0 0.300982 5.402533 11.506841 39 1 0 -0.386389 6.377545 13.651136 40 1 0 0.830164 10.270070 12.277940 41 1 0 1.509554 9.282286 10.112294 42 1 0 5.360575 8.120280 4.807257 43 1 0 5.603784 6.364163 4.909184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228225 0.000000 3 F 5.950719 5.303751 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745875 5.079004 4.343176 0.978015 0.000000 6 N 7.611264 6.969925 4.047511 4.816610 4.108364 7 N 5.598041 5.956646 4.027137 2.744883 1.927690 8 N 5.648624 6.165979 2.987288 2.949658 2.510107 9 N 2.566248 5.587205 5.273018 4.211308 5.162844 10 N 9.354097 11.584067 12.168020 11.763937 12.726641 11 C 6.850008 6.455861 4.488313 4.014733 3.157075 12 C 6.914226 6.766290 3.022503 4.249007 3.759406 13 C 4.685967 6.135704 2.785992 2.416379 2.488796 14 C 3.358843 4.913322 2.985765 1.375219 1.905511 15 C 3.723329 3.689863 2.415176 2.490163 2.933927 16 C 3.612141 2.338420 3.611517 2.802388 3.143257 17 C 4.722760 1.343208 3.999952 4.126749 4.357311 18 C 5.640151 2.402934 3.561391 5.045333 5.310908 19 C 5.841023 3.592329 2.339906 4.874565 5.120045 20 C 5.123984 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871736 3.226642 2.398698 3.203592 22 C 1.742231 5.013178 4.640346 2.912950 3.868764 23 C 1.714200 6.004257 7.031564 4.523102 5.440834 24 C 2.542478 6.113682 6.599458 4.952431 5.915349 25 C 3.988983 7.097686 7.631564 6.409296 7.373599 26 C 4.704868 8.064047 8.979597 7.375092 8.331324 27 C 6.080110 9.111282 10.010968 8.709545 9.670597 28 C 6.765952 9.305075 9.876743 9.180386 10.144143 29 C 6.299485 8.492492 8.675359 8.434117 9.383779 30 C 4.982983 7.359631 7.469770 7.048865 7.997771 31 C 8.196735 10.547431 11.127416 10.608474 11.571650 32 H 7.363194 6.709475 5.453165 4.593658 3.651266 33 H 7.417470 7.262305 2.767076 4.940249 4.603712 34 H 3.020720 2.591208 4.492819 2.425363 2.778139 35 H 6.284087 2.660958 4.490318 6.026019 6.335170 36 H 3.733033 5.617593 2.998131 3.325858 4.055233 37 H 2.445799 6.605169 8.070671 5.293648 6.157278 38 H 4.432134 8.173844 9.336518 7.230784 8.160571 39 H 6.776687 9.925360 11.032383 9.501238 10.452838 40 H 7.123162 8.896102 8.800166 9.049858 9.978376 41 H 4.920450 6.860787 6.531605 6.602167 7.519055 42 H 5.270051 6.508320 2.254723 3.352167 3.524776 43 H 4.698048 6.962085 3.828316 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149660 0.000000 10 N 15.666262 14.235553 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188459 14.596658 13 C 3.609621 2.432537 1.452941 4.917563 12.381808 14 C 4.478371 2.869664 2.437475 3.778643 11.382376 15 C 4.911097 3.727096 3.281298 3.577986 10.926720 16 C 5.526888 4.202070 4.193239 3.978367 11.036434 17 C 6.101080 5.144510 5.121494 4.764457 11.226703 18 C 6.363275 5.813711 5.491114 5.028843 11.068784 19 C 5.631719 5.336346 4.736900 4.990757 11.295150 20 C 4.746022 4.253399 3.528994 4.469243 11.370893 21 C 5.770479 4.327656 3.756836 2.409101 9.955487 22 C 7.078302 5.392306 5.045520 1.301667 8.877460 23 C 9.190097 7.256638 7.183282 2.307288 7.767123 24 C 9.293311 7.566140 7.257017 1.377054 6.865379 25 C 10.618516 8.979282 8.586955 2.459694 5.389598 26 C 11.799357 10.040441 9.745715 3.737190 4.831677 27 C 13.031614 11.342212 10.983318 4.876919 3.509229 28 C 13.201683 11.689224 11.194513 5.074806 2.595170 29 C 12.166360 10.800980 10.209800 4.230096 3.509807 30 C 10.840903 9.427545 8.869341 2.846598 4.832452 31 C 14.559068 13.095057 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147061 33 H 2.151098 3.228110 2.128630 7.336006 14.520260 34 H 5.849470 4.196359 4.458587 4.074676 11.136919 35 H 7.392349 6.893777 6.575116 5.478602 10.800615 36 H 6.017950 4.873709 4.030630 2.576236 9.735516 37 H 10.051834 8.035417 8.076338 3.350232 7.729787 38 H 11.846194 9.955992 9.789004 4.091130 5.632956 39 H 13.942880 12.180177 11.882089 5.839035 3.491938 40 H 12.479341 11.273965 10.588503 4.862939 3.493084 41 H 10.062486 8.801849 8.150161 2.480938 5.648341 42 H 3.934206 3.308017 2.069228 4.966881 12.171340 43 H 4.155956 2.792346 2.085203 5.149367 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645778 4.114386 2.695701 1.577322 0.000000 16 C 5.022957 5.027867 3.891066 2.589664 1.476503 17 C 5.728831 5.713555 4.984847 3.826590 2.448515 18 C 6.293537 5.847171 5.306366 4.376055 2.812374 19 C 5.792018 4.945238 4.520712 3.905517 2.442020 20 C 4.865545 3.897010 3.187912 2.689654 1.467348 21 C 5.470438 4.785942 2.599133 1.467190 1.586449 22 C 6.606416 6.172036 3.887731 2.619482 2.679742 23 C 8.505371 8.404721 6.089230 4.792630 4.887778 24 C 8.791764 8.376040 6.050746 4.834722 4.713095 25 C 10.189208 9.647024 7.336382 6.189851 5.938096 26 C 11.279949 10.865288 8.500158 7.333228 7.179345 27 C 12.569602 12.058050 9.711135 8.584667 8.344900 28 C 12.872855 12.166360 9.906826 8.852483 8.463241 29 C 11.938304 11.099488 8.935584 7.939736 7.447995 30 C 10.575144 9.796208 7.606868 6.570266 6.118884 31 C 14.267927 13.502808 11.268880 10.247561 9.817253 32 H 1.080241 3.137399 4.463143 4.870782 5.412409 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110770 5.455496 4.160089 2.758291 2.217646 35 H 7.345394 6.894322 6.352766 5.386157 3.812805 36 H 5.942350 4.881276 2.756783 2.175372 2.211875 37 H 9.280263 9.329199 7.031035 5.733477 5.866053 38 H 11.216793 10.978758 8.584389 7.387164 7.378714 39 H 13.423849 12.994153 10.615816 9.476103 9.294754 40 H 12.359435 11.379092 9.330619 8.420091 7.826746 41 H 9.896121 8.990415 6.912931 5.949644 5.389256 42 H 4.146576 2.666699 1.086073 2.177740 2.915543 43 H 3.904365 3.175882 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644538 22 C 3.098171 4.146383 4.664846 4.599387 3.857611 23 C 4.748976 5.607810 6.339714 6.639385 6.124054 24 C 4.809518 5.543597 5.970563 6.148667 5.720030 25 C 6.041101 6.588747 6.823380 7.024972 6.759434 26 C 7.158763 7.707378 8.051300 8.348532 8.088250 27 C 8.344452 8.780576 8.989977 9.289357 9.132106 28 C 8.571658 8.888241 8.870637 9.091432 9.043282 29 C 7.673258 7.947993 7.781611 7.900420 7.884397 30 C 6.366738 6.747270 6.681396 6.777180 6.654829 31 C 9.926570 10.166133 10.062970 10.287638 10.314768 32 H 5.547829 6.175629 6.866449 6.523635 5.705725 33 H 5.512992 6.113590 6.001904 4.919448 3.920816 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715359 2.709099 37 H 5.579824 6.384013 7.202895 7.607923 7.135643 38 H 7.262722 7.902315 8.425700 8.775911 8.434515 39 H 9.230216 9.676648 9.956877 10.306519 10.140680 40 H 8.130384 8.300326 7.946994 7.990614 8.072261 41 H 5.773940 6.113880 5.893130 5.864609 5.763706 42 H 4.309114 5.251088 5.278643 4.281504 2.974922 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486312 1.400061 31 C 8.829838 7.727399 6.620210 5.705433 4.229644 32 H 6.295530 7.319424 9.048564 9.453968 10.879272 33 H 5.003076 6.456264 8.792582 8.603285 9.779568 34 H 2.953569 3.063206 4.299896 4.663581 5.987701 35 H 4.923054 5.324888 6.754086 6.299644 6.963338 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953929 6.157757 5.889768 4.632821 3.404748 41 H 4.484920 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219214 7.372957 43 H 3.082868 4.119965 6.095545 6.159746 7.451657 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598486 12.713165 11.340809 33 H 11.050925 12.175539 12.169821 11.034543 9.786438 34 H 6.960853 8.219552 8.620970 7.867526 6.542320 35 H 8.144899 8.962763 8.750850 7.671142 6.703881 36 H 6.255102 7.325344 7.327816 6.258778 4.971108 37 H 2.922566 4.252545 5.282362 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736011 9.783803 8.717402 7.449315 43 H 8.518324 9.747067 10.032109 9.150769 7.832852 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458574 4.166973 0.000000 34 H 10.007395 5.504131 6.080842 0.000000 35 H 9.852750 7.880553 6.996251 4.191200 0.000000 36 H 8.645948 6.865240 4.864257 3.963097 5.178132 37 H 6.621984 9.745319 9.770928 5.004976 7.557729 38 H 4.582941 11.781756 11.257403 6.905415 8.589097 39 H 2.675684 14.045637 13.147818 9.024892 9.916986 40 H 2.676306 13.175017 11.220762 8.448663 7.758338 41 H 4.595894 10.705883 8.914653 6.105281 5.945893 42 H 11.092655 5.195692 2.573310 4.785260 6.272277 43 H 11.397070 4.810912 3.530613 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591456 2.279717 0.000000 39 H 8.314095 4.705923 2.453799 0.000000 40 H 6.590599 6.321175 4.956566 4.303187 0.000000 41 H 4.194687 4.776297 4.296265 4.955353 2.475340 42 H 2.491786 7.491347 8.824402 10.690132 8.997629 43 H 3.227629 6.971425 8.519009 10.597362 9.609481 41 42 43 41 H 0.000000 42 H 6.657631 0.000000 43 H 7.235366 1.775806 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): 0.3258594 0.0643688 0.0619615 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 2863.8713579197 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 = 2863.8372099686 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000021 -0.000022 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 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3244 1217. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001303 -0.000000361 -0.000000128 2 9 -0.000000220 -0.000001669 0.000000014 3 9 -0.000001211 0.000001095 0.000000117 4 8 0.000001206 0.000000624 -0.000000177 5 1 0.000001219 0.000000900 0.000000037 6 7 0.000000067 0.000002214 -0.000000080 7 7 0.000000783 0.000001346 -0.000000039 8 7 0.000000246 0.000001743 -0.000000264 9 7 0.000000029 -0.000000092 0.000000009 10 7 -0.000001052 -0.000001861 0.000000179 11 6 0.000000725 0.000001576 0.000000179 12 6 -0.000000150 0.000002060 -0.000000051 13 6 0.000000175 0.000001764 -0.000000081 14 6 0.000000098 0.000000627 -0.000000044 15 6 -0.000000021 0.000000502 -0.000000129 16 6 -0.000000097 -0.000000399 0.000000018 17 6 -0.000000504 -0.000001109 0.000000120 18 6 -0.000001230 -0.000000805 0.000000129 19 6 -0.000001527 -0.000000064 0.000000081 20 6 -0.000001111 0.000000301 0.000000209 21 6 0.000000184 0.000000520 0.000000001 22 6 0.000000320 0.000000099 -0.000000015 23 6 0.000001243 -0.000000739 -0.000000175 24 6 0.000000512 -0.000000555 -0.000000030 25 6 0.000000153 -0.000000825 -0.000000028 26 6 0.000000653 -0.000001277 -0.000000077 27 6 0.000000285 -0.000001428 0.000000117 28 6 -0.000000439 -0.000001452 0.000000000 29 6 -0.000000896 -0.000001019 0.000000119 30 6 -0.000000586 -0.000000840 0.000000063 31 6 -0.000000637 -0.000001902 -0.000000032 32 1 0.000001041 0.000001462 -0.000000067 33 1 -0.000000702 0.000002343 0.000000071 34 1 0.000000621 -0.000000605 -0.000000068 35 1 -0.000001639 -0.000001364 0.000000157 36 1 -0.000000403 0.000000843 0.000000029 37 1 0.000001645 -0.000001032 -0.000000155 38 1 0.000001285 -0.000001269 -0.000000084 39 1 0.000000744 -0.000001766 -0.000000075 40 1 -0.000001514 -0.000001050 0.000000124 41 1 -0.000000962 -0.000000534 0.000000089 42 1 -0.000000307 0.000001932 0.000000021 43 1 0.000000673 0.000002065 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 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 0.000000170 RMS 0.000000050 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= -1.82D-11 DEPred=-1.83D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.30421872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 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-2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 0.00000 0.00000 0.00003 0.00003 -0.05159 D76 3.07311 0.00000 0.00000 0.00003 0.00003 3.07314 D77 1.28486 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000255 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.877884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726933 5.241225 7.313456 2 9 0 -1.081508 8.017188 3.886908 3 9 0 3.942224 9.708331 4.065598 4 8 0 3.113874 5.632785 4.849593 5 1 0 3.282226 5.418406 3.910331 6 7 0 5.206604 7.486683 0.927442 7 7 0 4.349696 6.049024 2.434255 8 7 0 4.957411 7.084177 3.062051 9 7 0 2.067096 7.504719 8.473852 10 7 0 -0.540275 9.410984 15.373976 11 6 0 4.523242 6.339403 1.157380 12 6 0 5.457257 7.928540 2.149200 13 6 0 4.960819 7.154163 4.513301 14 6 0 3.562569 6.916585 5.053938 15 6 0 2.450202 8.030542 4.955524 16 6 0 1.092329 7.559631 4.617171 17 6 0 0.152963 8.435583 4.211308 18 6 0 0.395511 9.854173 4.353804 19 6 0 1.685214 10.264601 4.333241 20 6 0 2.693360 9.394643 4.472602 21 6 0 3.119377 7.537982 6.306972 22 6 0 2.338094 6.871792 7.369179 23 6 0 1.066698 5.465529 8.879425 24 6 0 1.345888 6.720252 9.346060 25 6 0 0.942434 7.281841 10.649986 26 6 0 0.409282 6.470505 11.659540 27 6 0 0.024199 7.012948 12.874881 28 6 0 0.174668 8.386436 13.099319 29 6 0 0.712838 9.206872 12.101854 30 6 0 1.092311 8.653142 10.889233 31 6 0 -0.220634 8.953027 14.357316 32 1 0 4.143909 5.700315 0.373419 33 1 0 5.982954 8.833403 2.414335 34 1 0 0.856070 6.508060 4.713156 35 1 0 -0.443278 10.491855 4.628113 36 1 0 3.765229 8.310261 6.711900 37 1 0 0.508588 4.673557 9.356817 38 1 0 0.301092 5.402512 11.506877 39 1 0 -0.386306 6.377530 13.651162 40 1 0 0.830029 10.270092 12.277878 41 1 0 1.509445 9.282302 10.112242 42 1 0 5.360584 8.120259 4.807242 43 1 0 5.603782 6.364140 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228244 0.000000 3 F 5.950726 5.303751 0.000000 4 O 2.854391 4.920708 4.232125 0.000000 5 H 3.745877 5.079015 4.343174 0.978015 0.000000 6 N 7.611266 6.969952 4.047517 4.816609 4.108360 7 N 5.598038 5.956664 4.027138 2.744881 1.927685 8 N 5.648621 6.165991 2.987289 2.949657 2.510103 9 N 2.566249 5.587162 5.273017 4.211310 5.162844 10 N 9.354096 11.583969 12.168017 11.763938 12.726640 11 C 6.850009 6.455889 4.488317 4.014731 3.157071 12 C 6.914226 6.766308 3.022509 4.249006 3.759403 13 C 4.685960 6.135706 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723339 3.689864 2.415175 2.490165 2.933930 16 C 3.612157 2.338420 3.611516 2.802391 3.143265 17 C 4.722778 1.343208 3.999952 4.126752 4.357319 18 C 5.640169 2.402934 3.561391 5.045336 5.310915 19 C 5.841038 3.592329 2.339906 4.874567 5.120049 20 C 5.123994 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871733 3.226647 2.398699 3.203593 22 C 1.742231 5.013165 4.640349 2.912951 3.868765 23 C 1.714200 6.004247 7.031568 4.523102 5.440835 24 C 2.542478 6.113643 6.599459 4.952431 5.915350 25 C 3.988983 7.097626 7.631563 6.409297 7.373599 26 C 4.704868 8.064025 8.979597 7.375092 8.331325 27 C 6.080110 9.111242 10.010967 8.709545 9.670597 28 C 6.765951 9.304990 9.876741 9.180387 10.144142 29 C 6.299484 8.492371 8.675356 8.434119 9.383777 30 C 4.982982 7.359517 7.469768 7.048867 7.997770 31 C 8.196734 10.547338 11.127414 10.608475 11.571649 32 H 7.363196 6.709508 5.453169 4.593655 3.651262 33 H 7.417469 7.262320 2.767083 4.940249 4.603709 34 H 3.020734 2.591208 4.492818 2.425366 2.778148 35 H 6.284107 2.660958 4.490318 6.026022 6.335177 36 H 3.733029 5.617591 2.998139 3.325857 4.055231 37 H 2.445800 6.605163 8.070676 5.293648 6.157279 38 H 4.432134 8.173863 9.336517 7.230781 8.160571 39 H 6.776687 9.925344 11.032382 9.501238 10.452839 40 H 7.123161 8.895950 8.800163 9.049860 9.978375 41 H 4.920448 6.860637 6.531602 6.602169 7.519052 42 H 5.270045 6.508317 2.254719 3.352167 3.524773 43 H 4.698034 6.962088 3.828314 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618613 6.149664 0.000000 10 N 15.666266 14.235554 13.682913 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188465 14.596668 13 C 3.609621 2.432537 1.452941 4.917569 12.381823 14 C 4.478374 2.869664 2.437476 3.778644 11.382378 15 C 4.911107 3.727102 3.281302 3.577973 10.926698 16 C 5.526906 4.202083 4.193247 3.978337 11.036383 17 C 6.101104 5.144527 5.121505 4.764420 11.226627 18 C 6.363299 5.813726 5.491123 5.028809 11.068708 19 C 5.631739 5.336357 4.736908 4.990735 11.295100 20 C 4.746036 4.253407 3.528999 4.469230 11.370868 21 C 5.770484 4.327657 3.756837 2.409102 9.955489 22 C 7.078306 5.392306 5.045521 1.301668 8.877459 23 C 9.190099 7.256636 7.183280 2.307289 7.767121 24 C 9.293314 7.566139 7.257019 1.377054 6.865378 25 C 10.618520 8.979282 8.586959 2.459695 5.389598 26 C 11.799358 10.040439 9.745712 3.737186 4.831678 27 C 13.031616 11.342210 10.983318 4.876917 3.509229 28 C 13.201687 11.689224 11.194520 5.074807 2.595170 29 C 12.166366 10.800982 10.209813 4.230099 3.509806 30 C 10.840909 9.427548 8.869354 2.846603 4.832451 31 C 14.559072 13.095058 12.565340 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147054 33 H 2.151098 3.228110 2.128630 7.336013 14.520276 34 H 5.849485 4.196371 4.458594 4.074647 11.136869 35 H 7.392374 6.893792 6.575125 5.478564 10.800522 36 H 6.017956 4.873709 4.030630 2.576243 9.735529 37 H 10.051836 8.035415 8.076336 3.350232 7.729782 38 H 11.846192 9.955985 9.788994 4.091123 5.632957 39 H 13.942881 12.180174 11.882085 5.839031 3.491939 40 H 12.479349 11.273969 10.588522 4.862945 3.493082 41 H 10.062494 8.801853 8.150180 2.480947 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171359 43 H 4.155953 2.792346 2.085203 5.149376 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645788 4.114393 2.695700 1.577322 0.000000 16 C 5.022975 5.027879 3.891067 2.589664 1.476503 17 C 5.728855 5.713573 4.984848 3.826590 2.448515 18 C 6.293560 5.847188 5.306366 4.376055 2.812374 19 C 5.792035 4.945252 4.520711 3.905518 2.442020 20 C 4.865558 3.897021 3.187910 2.689655 1.467348 21 C 5.470441 4.785946 2.599130 1.467190 1.586450 22 C 6.606418 6.172040 3.887732 2.619482 2.679740 23 C 8.505371 8.404722 6.089228 4.792628 4.887779 24 C 8.791764 8.376044 6.050749 4.834722 4.713086 25 C 10.189207 9.647030 7.336390 6.189852 5.938082 26 C 11.279948 10.865288 8.500154 7.333225 7.179339 27 C 12.569601 12.058053 9.711136 8.584666 8.344891 28 C 12.872854 12.166368 9.906838 8.852485 8.463222 29 C 11.938303 11.099503 8.935608 7.939742 7.447968 30 C 10.575143 9.796223 7.606892 6.570272 6.118857 31 C 14.267926 13.502818 11.268895 10.247563 9.817232 32 H 1.080241 3.137399 4.463142 4.870783 5.412420 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110786 5.455506 4.160090 2.758289 2.217646 35 H 7.345418 6.894338 6.352765 5.386157 3.812805 36 H 5.942353 4.881280 2.756780 2.175371 2.211876 37 H 9.280262 9.329201 7.031033 5.733476 5.866055 38 H 11.216791 10.978751 8.584372 7.387156 7.378716 39 H 13.423849 12.994152 10.615810 9.476099 9.294749 40 H 12.359434 11.379113 9.330653 8.420100 7.826712 41 H 9.896120 8.990435 6.912966 5.949653 5.389218 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904364 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098160 4.146371 4.664838 4.599383 3.857610 23 C 4.748971 5.607803 6.339711 6.639386 6.124056 24 C 4.809495 5.543565 5.970536 6.148651 5.720022 25 C 6.041067 6.588700 6.823336 7.024944 6.759419 26 C 7.158750 7.707360 8.051284 8.348522 8.088244 27 C 8.344431 8.780545 8.989949 9.289339 9.132096 28 C 8.571613 8.888174 8.870573 9.091391 9.043260 29 C 7.673193 7.947897 7.781515 7.900358 7.884365 30 C 6.366673 6.747177 6.681305 6.777121 6.654799 31 C 9.926522 10.166062 10.062900 10.287593 10.314745 32 H 5.547849 6.175657 6.866476 6.523656 5.705738 33 H 5.513003 6.113605 6.001918 4.919461 3.920826 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709103 37 H 5.579822 6.384010 7.202896 7.607926 7.135646 38 H 7.262731 7.902329 8.425714 8.775919 8.434517 39 H 9.230207 9.676634 9.956865 10.306511 10.140675 40 H 8.130303 8.300205 7.946870 7.990533 8.072221 41 H 5.773854 6.113755 5.893004 5.864526 5.763664 42 H 4.309111 5.251085 5.278638 4.281498 2.974916 43 H 4.676288 5.872760 6.294031 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521981 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319425 9.048563 9.453967 10.879269 33 H 5.003080 6.456269 8.792584 8.603290 9.779577 34 H 2.953565 3.063194 4.299888 4.663556 5.987666 35 H 4.923052 5.324878 6.754083 6.299613 6.963285 36 H 1.085130 2.130241 4.480261 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840321 2.737449 2.738095 2.162743 39 H 8.220316 6.865127 5.070744 4.653156 3.404466 40 H 6.953938 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219219 7.372968 43 H 3.082863 4.119965 6.095541 6.159752 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713158 11.340802 33 H 11.050925 12.175542 12.169834 11.034565 9.786459 34 H 6.960840 8.219530 8.620925 7.867462 6.542257 35 H 8.144881 8.962729 8.750771 7.671023 6.703769 36 H 6.255097 7.325344 7.327828 6.258803 4.971134 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613424 9.736012 9.783820 8.717433 7.449345 43 H 8.518318 9.747069 10.032130 9.150807 7.832889 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458588 4.166973 0.000000 34 H 10.007346 5.504149 6.080850 0.000000 35 H 9.852662 7.880582 6.996265 4.191200 0.000000 36 H 8.645961 6.865242 4.864262 3.963094 5.178132 37 H 6.621979 9.745319 9.770930 5.004971 7.557730 38 H 4.582941 11.781758 11.257393 6.905425 8.589115 39 H 2.675683 14.045638 13.147816 9.024882 9.916972 40 H 2.676306 13.175007 11.220793 8.448585 7.758182 41 H 4.595894 10.705873 8.914683 6.105199 5.945740 42 H 11.092674 5.195692 2.573310 4.785257 6.272270 43 H 11.397094 4.810911 3.530608 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591438 2.279734 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590633 6.321164 4.956566 4.303187 0.000000 41 H 4.194730 4.776286 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824382 10.690125 8.997673 43 H 3.227619 6.971421 8.518984 10.597353 9.609534 41 42 43 41 H 0.000000 42 H 6.657676 0.000000 43 H 7.235420 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8718653194 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 = 2863.8377173604 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000021 0.000022 -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 3.22D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001331 -0.000000178 -0.000000114 2 9 -0.000000285 -0.000001658 0.000000054 3 9 -0.000001154 0.000001204 0.000000079 4 8 0.000000963 0.000000656 -0.000000028 5 1 0.000001198 0.000000658 -0.000000279 6 7 0.000000020 0.000001835 0.000000022 7 7 0.000000928 0.000001601 -0.000000127 8 7 0.000000307 0.000001782 0.000000188 9 7 0.000000082 -0.000000195 -0.000000020 10 7 -0.000000930 -0.000002055 0.000000016 11 6 0.000000617 0.000001632 -0.000000316 12 6 -0.000000282 0.000002119 0.000000110 13 6 0.000000291 0.000001622 -0.000000005 14 6 0.000000649 0.000001170 -0.000000036 15 6 -0.000000510 -0.000000024 0.000000173 16 6 0.000000119 -0.000000565 -0.000000013 17 6 -0.000000444 -0.000000861 -0.000000021 18 6 -0.000001330 -0.000000909 0.000000114 19 6 -0.000001526 -0.000000192 0.000000198 20 6 -0.000000938 0.000000534 -0.000000015 21 6 -0.000000126 0.000000609 -0.000000003 22 6 0.000000488 0.000000070 -0.000000047 23 6 0.000001151 -0.000000704 -0.000000034 24 6 0.000000484 -0.000000592 -0.000000074 25 6 0.000000212 -0.000000941 0.000000011 26 6 0.000000634 -0.000001180 -0.000000030 27 6 0.000000400 -0.000001607 -0.000000170 28 6 -0.000000408 -0.000001418 0.000000087 29 6 -0.000000878 -0.000001139 0.000000052 30 6 -0.000000579 -0.000000773 0.000000054 31 6 -0.000000852 -0.000001528 0.000000218 32 1 0.000001035 0.000001438 -0.000000148 33 1 -0.000000721 0.000002403 0.000000024 34 1 0.000000580 -0.000000625 -0.000000035 35 1 -0.000001624 -0.000001331 0.000000163 36 1 -0.000000408 0.000000974 0.000000033 37 1 0.000001643 -0.000001080 -0.000000134 38 1 0.000001195 -0.000001293 -0.000000129 39 1 0.000000656 -0.000001791 -0.000000030 40 1 -0.000001454 -0.000001002 0.000000166 41 1 -0.000000913 -0.000000532 0.000000092 42 1 -0.000000304 0.000001866 0.000000014 43 1 0.000000685 0.000002002 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 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 0.000000182 RMS 0.000000054 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= 3.41D-11 DEPred=-1.88D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.97327888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 0.00000 0.00000 0.00000 0.00000 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1.28486 D78 -1.87355 -0.00000 0.00000 -0.00003 -0.00003 -1.87358 D79 -2.66941 -0.00000 0.00000 -0.00003 -0.00003 -2.66944 D80 0.45533 -0.00000 0.00000 -0.00003 -0.00003 0.45530 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00001 -0.00001 -3.12200 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95247 -0.00000 0.00000 -0.00005 -0.00005 -2.95252 D86 0.18973 -0.00000 0.00000 -0.00005 -0.00005 0.18967 D87 0.19967 -0.00000 0.00000 -0.00006 -0.00006 0.19962 D88 -2.94131 -0.00000 0.00000 -0.00005 -0.00005 -2.94137 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00700 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000287 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.357255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726898 5.241243 7.313446 2 9 0 -1.081508 8.017128 3.886841 3 9 0 3.942199 9.708339 4.065594 4 8 0 3.113887 5.632789 4.849607 5 1 0 3.282246 5.418404 3.910347 6 7 0 5.206617 7.486697 0.927459 7 7 0 4.349720 6.049031 2.434271 8 7 0 4.957421 7.084192 3.062068 9 7 0 2.067087 7.504725 8.473855 10 7 0 -0.540214 9.410972 15.374011 11 6 0 4.523267 6.339409 1.157396 12 6 0 5.457259 7.928560 2.149218 13 6 0 4.960818 7.154183 4.513318 14 6 0 3.562566 6.916596 5.053945 15 6 0 2.450185 8.030536 4.955509 16 6 0 1.092323 7.559604 4.617140 17 6 0 0.152952 8.435542 4.211255 18 6 0 0.395480 9.854135 4.353746 19 6 0 1.685177 10.264580 4.333200 20 6 0 2.693333 9.394637 4.472581 21 6 0 3.119352 7.537997 6.306968 22 6 0 2.338074 6.871804 7.369177 23 6 0 1.066672 5.465543 8.879420 24 6 0 1.345875 6.720260 9.346062 25 6 0 0.942436 7.281844 10.649994 26 6 0 0.409222 6.470518 11.659524 27 6 0 0.024155 7.012957 12.874870 28 6 0 0.174700 8.386432 13.099341 29 6 0 0.712930 9.206858 12.101900 30 6 0 1.092388 8.653132 10.889272 31 6 0 -0.220587 8.953019 14.357344 32 1 0 4.143945 5.700315 0.373435 33 1 0 5.982944 8.833430 2.414351 34 1 0 0.856076 6.508031 4.713128 35 1 0 -0.443322 10.491809 4.628039 36 1 0 3.765189 8.310290 6.711896 37 1 0 0.508560 4.673570 9.356809 38 1 0 0.300968 5.402536 11.506836 39 1 0 -0.386400 6.377547 13.651133 40 1 0 0.830181 10.270067 12.277948 41 1 0 1.509568 9.282284 10.112301 42 1 0 5.360574 8.120283 4.807258 43 1 0 5.603785 6.364167 4.909187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745875 5.079003 4.343176 0.978015 0.000000 6 N 7.611264 6.969923 4.047511 4.816610 4.108364 7 N 5.598041 5.956644 4.027136 2.744883 1.927690 8 N 5.648625 6.165978 2.987288 2.949658 2.510107 9 N 2.566248 5.587210 5.273018 4.211308 5.162844 10 N 9.354097 11.584078 12.168021 11.763937 12.726641 11 C 6.850008 6.455859 4.488312 4.014733 3.157075 12 C 6.914226 6.766289 3.022503 4.249007 3.759407 13 C 4.685968 6.135703 2.785993 2.416379 2.488796 14 C 3.358844 4.913322 2.985764 1.375219 1.905511 15 C 3.723328 3.689863 2.415176 2.490162 2.933926 16 C 3.612140 2.338420 3.611517 2.802388 3.143256 17 C 4.722758 1.343208 3.999952 4.126749 4.357310 18 C 5.640149 2.402933 3.561391 5.045333 5.310907 19 C 5.841021 3.592329 2.339906 4.874565 5.120045 20 C 5.123982 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871736 3.226642 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004257 7.031564 4.523102 5.440834 24 C 2.542478 6.113686 6.599458 4.952431 5.915349 25 C 3.988983 7.097692 7.631564 6.409296 7.373599 26 C 4.704868 8.064049 8.979598 7.375092 8.331324 27 C 6.080110 9.111286 10.010969 8.709545 9.670597 28 C 6.765952 9.305085 9.876744 9.180386 10.144144 29 C 6.299485 8.492506 8.675360 8.434116 9.383779 30 C 4.982983 7.359645 7.469770 7.048865 7.997771 31 C 8.196736 10.547441 11.127417 10.608474 11.571650 32 H 7.363194 6.709472 5.453164 4.593658 3.651266 33 H 7.417470 7.262304 2.767076 4.940249 4.603713 34 H 3.020718 2.591208 4.492819 2.425363 2.778137 35 H 6.284084 2.660958 4.490318 6.026019 6.335169 36 H 3.733034 5.617593 2.998130 3.325858 4.055233 37 H 2.445799 6.605169 8.070671 5.293648 6.157278 38 H 4.432134 8.173840 9.336519 7.230784 8.160571 39 H 6.776687 9.925361 11.032383 9.501238 10.452838 40 H 7.123163 8.896121 8.800167 9.049857 9.978377 41 H 4.920450 6.860805 6.531606 6.602167 7.519055 42 H 5.270052 6.508320 2.254723 3.352167 3.524776 43 H 4.698050 6.962084 3.828316 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618612 6.149660 0.000000 10 N 15.666262 14.235553 13.682903 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188459 14.596657 13 C 3.609621 2.432537 1.452941 4.917562 12.381806 14 C 4.478370 2.869663 2.437475 3.778643 11.382376 15 C 4.911096 3.727095 3.281298 3.577988 10.926723 16 C 5.526886 4.202068 4.193238 3.978370 11.036440 17 C 6.101078 5.144508 5.121494 4.764461 11.226712 18 C 6.363274 5.813710 5.491113 5.028847 11.068792 19 C 5.631718 5.336345 4.736900 4.990760 11.295155 20 C 4.746021 4.253399 3.528993 4.469245 11.370896 21 C 5.770479 4.327656 3.756836 2.409101 9.955487 22 C 7.078302 5.392306 5.045520 1.301667 8.877460 23 C 9.190097 7.256638 7.183282 2.307288 7.767124 24 C 9.293311 7.566140 7.257017 1.377054 6.865379 25 C 10.618516 8.979282 8.586955 2.459694 5.389599 26 C 11.799357 10.040442 9.745715 3.737190 4.831678 27 C 13.031614 11.342212 10.983318 4.876920 3.509229 28 C 13.201683 11.689224 11.194512 5.074806 2.595170 29 C 12.166359 10.800979 10.209798 4.230095 3.509807 30 C 10.840903 9.427545 8.869340 2.846598 4.832452 31 C 14.559068 13.095057 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131391 8.554884 16.147062 33 H 2.151098 3.228110 2.128630 7.336005 14.520259 34 H 5.849469 4.196358 4.458586 4.074679 11.136925 35 H 7.392347 6.893775 6.575115 5.478606 10.800626 36 H 6.017950 4.873709 4.030630 2.576235 9.735514 37 H 10.051834 8.035418 8.076338 3.350232 7.729788 38 H 11.846195 9.955992 9.789006 4.091131 5.632956 39 H 13.942880 12.180178 11.882090 5.839035 3.491938 40 H 12.479340 11.273964 10.588501 4.862939 3.493084 41 H 10.062486 8.801848 8.150158 2.480937 5.648342 42 H 3.934206 3.308017 2.069228 4.966880 12.171337 43 H 4.155956 2.792346 2.085203 5.149365 12.511766 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612668 1.517839 0.000000 15 C 4.645777 4.114385 2.695701 1.577322 0.000000 16 C 5.022955 5.027866 3.891066 2.589664 1.476503 17 C 5.728829 5.713554 4.984847 3.826590 2.448514 18 C 6.293535 5.847170 5.306366 4.376055 2.812374 19 C 5.792016 4.945237 4.520712 3.905517 2.442020 20 C 4.865544 3.897010 3.187912 2.689654 1.467348 21 C 5.470438 4.785942 2.599133 1.467190 1.586449 22 C 6.606416 6.172036 3.887731 2.619482 2.679743 23 C 8.505371 8.404721 6.089230 4.792630 4.887778 24 C 8.791764 8.376039 6.050745 4.834722 4.713096 25 C 10.189208 9.647024 7.336381 6.189851 5.938098 26 C 11.279949 10.865289 8.500158 7.333229 7.179346 27 C 12.569602 12.058050 9.711135 8.584668 8.344901 28 C 12.872855 12.166359 9.906824 8.852483 8.463244 29 C 11.938304 11.099486 8.935581 7.939735 7.447999 30 C 10.575144 9.796207 7.606865 6.570266 6.118888 31 C 14.267927 13.502807 11.268878 10.247561 9.817255 32 H 1.080241 3.137399 4.463143 4.870782 5.412408 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110769 5.455495 4.160089 2.758291 2.217646 35 H 7.345392 6.894321 6.352766 5.386157 3.812805 36 H 5.942350 4.881276 2.756784 2.175372 2.211875 37 H 9.280263 9.329199 7.031035 5.733477 5.866053 38 H 11.216793 10.978760 8.584391 7.387165 7.378713 39 H 13.423850 12.994154 10.615816 9.476104 9.294754 40 H 12.359435 11.379090 9.330615 8.420090 7.826750 41 H 9.896121 8.990413 6.912927 5.949643 5.389261 42 H 4.146576 2.666699 1.086073 2.177740 2.915544 43 H 3.904365 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644538 22 C 3.098172 4.146384 4.664847 4.599387 3.857611 23 C 4.748977 5.607810 6.339713 6.639384 6.124054 24 C 4.809521 5.543600 5.970565 6.148668 5.720031 25 C 6.041105 6.588753 6.823385 7.024975 6.759435 26 C 7.158765 7.707380 8.051301 8.348533 8.088250 27 C 8.344454 8.780579 8.989980 9.289359 9.132107 28 C 8.571663 8.888248 8.870644 9.091436 9.043284 29 C 7.673266 7.948004 7.781622 7.900427 7.884400 30 C 6.366746 6.747281 6.681407 6.777186 6.654832 31 C 9.926576 10.166142 10.062978 10.287643 10.314771 32 H 5.547827 6.175626 6.866447 6.523634 5.705724 33 H 5.512992 6.113590 6.001904 4.919448 3.920816 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715359 2.709098 37 H 5.579824 6.384013 7.202894 7.607922 7.135642 38 H 7.262720 7.902312 8.425697 8.775909 8.434514 39 H 9.230217 9.676649 9.956877 10.306519 10.140680 40 H 8.130394 8.300340 7.947008 7.990624 8.072266 41 H 5.773951 6.113895 5.893145 5.864618 5.763711 42 H 4.309115 5.251089 5.278644 4.281505 2.974922 43 H 4.676286 5.872757 6.294032 5.558819 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028398 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492857 5.521978 4.950449 3.765426 2.422061 30 C 5.133188 4.137141 3.768407 2.486313 1.400061 31 C 8.829837 7.727399 6.620210 5.705433 4.229645 32 H 6.295529 7.319423 9.048564 9.453968 10.879272 33 H 5.003076 6.456264 8.792582 8.603284 9.779568 34 H 2.953570 3.063207 4.299897 4.663584 5.987705 35 H 4.923053 5.324888 6.754085 6.299647 6.963343 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288252 4.840328 2.737442 2.738097 2.162744 39 H 8.220322 6.865130 5.070741 4.653156 3.404466 40 H 6.953927 6.157757 5.889769 4.632821 3.404748 41 H 4.484919 3.744538 4.035303 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372956 43 H 3.082868 4.119965 6.095545 6.159745 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598486 12.713166 11.340810 33 H 11.050925 12.175539 12.169820 11.034541 9.786436 34 H 6.960855 8.219554 8.620976 7.867534 6.542328 35 H 8.144900 8.962766 8.750859 7.671155 6.703893 36 H 6.255102 7.325344 7.327815 6.258775 4.971105 37 H 2.922565 4.252544 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736011 9.783801 8.717398 7.449311 43 H 8.518324 9.747067 10.032106 9.150763 7.832847 31 32 33 34 35 31 C 0.000000 32 H 15.005964 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007401 5.504128 6.080841 0.000000 35 H 9.852759 7.880551 6.996251 4.191200 0.000000 36 H 8.645947 6.865239 4.864257 3.963098 5.178131 37 H 6.621985 9.745319 9.770928 5.004976 7.557728 38 H 4.582941 11.781756 11.257405 6.905413 8.589093 39 H 2.675684 14.045637 13.147819 9.024893 9.916986 40 H 2.676307 13.175018 11.220759 8.448673 7.758356 41 H 4.595894 10.705884 8.914650 6.105292 5.945911 42 H 11.092653 5.195692 2.573310 4.785260 6.272277 43 H 11.397067 4.810912 3.530613 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591458 2.279715 0.000000 39 H 8.314096 4.705922 2.453799 0.000000 40 H 6.590594 6.321176 4.956566 4.303187 0.000000 41 H 4.194682 4.776299 4.296265 4.955353 2.475340 42 H 2.491787 7.491347 8.824404 10.690133 8.997624 43 H 3.227629 6.971426 8.519013 10.597363 9.609474 41 42 43 41 H 0.000000 42 H 6.657625 0.000000 43 H 7.235359 1.775806 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): 0.3258593 0.0643687 0.0619615 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 2863.8712900675 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 = 2863.8371421179 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000024 -0.000025 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 3.77D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3448 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1177 221. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001303 -0.000000367 -0.000000130 2 9 -0.000000212 -0.000001668 0.000000010 3 9 -0.000001245 0.000001079 0.000000130 4 8 0.000001228 0.000000621 -0.000000192 5 1 0.000001221 0.000000920 0.000000067 6 7 0.000000065 0.000002231 -0.000000071 7 7 0.000000763 0.000001305 -0.000000039 8 7 0.000000230 0.000001741 -0.000000295 9 7 0.000000009 -0.000000072 0.000000013 10 7 -0.000001062 -0.000001846 0.000000193 11 6 0.000000746 0.000001597 0.000000217 12 6 -0.000000129 0.000002063 -0.000000095 13 6 0.000000172 0.000001774 -0.000000072 14 6 0.000000050 0.000000559 -0.000000052 15 6 0.000000037 0.000000584 -0.000000144 16 6 -0.000000116 -0.000000389 0.000000021 17 6 -0.000000533 -0.000001135 0.000000129 18 6 -0.000001223 -0.000000797 0.000000134 19 6 -0.000001483 -0.000000080 0.000000075 20 6 -0.000001120 0.000000303 0.000000211 21 6 0.000000211 0.000000515 -0.000000002 22 6 0.000000309 0.000000088 -0.000000028 23 6 0.000001248 -0.000000732 -0.000000185 24 6 0.000000514 -0.000000572 -0.000000004 25 6 0.000000154 -0.000000811 -0.000000035 26 6 0.000000656 -0.000001283 -0.000000080 27 6 0.000000278 -0.000001412 0.000000140 28 6 -0.000000442 -0.000001460 -0.000000008 29 6 -0.000000897 -0.000001012 0.000000120 30 6 -0.000000590 -0.000000849 0.000000062 31 6 -0.000000621 -0.000001929 -0.000000049 32 1 0.000001041 0.000001462 -0.000000058 33 1 -0.000000702 0.000002343 0.000000077 34 1 0.000000620 -0.000000615 -0.000000069 35 1 -0.000001650 -0.000001358 0.000000156 36 1 -0.000000399 0.000000834 0.000000030 37 1 0.000001644 -0.000001025 -0.000000157 38 1 0.000001291 -0.000001270 -0.000000082 39 1 0.000000751 -0.000001764 -0.000000079 40 1 -0.000001519 -0.000001051 0.000000121 41 1 -0.000000966 -0.000000533 0.000000089 42 1 -0.000000306 0.000001941 0.000000020 43 1 0.000000675 0.000002068 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 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 0.000000203 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= -1.73D-11 DEPred=-2.36D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.72177509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 -0.00000 -0.00000 2.11317 A26 2.02374 -0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16544 A28 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 -0.00000 0.00000 -0.00001 -0.00001 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A32 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08338 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08430 -0.00000 0.00000 -0.00000 -0.00000 2.08430 A37 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 0.00000 0.00000 0.00000 0.00000 2.16551 A40 2.11629 -0.00000 0.00000 -0.00000 -0.00000 2.11629 A41 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A43 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12874 0.00000 0.00000 -0.00001 -0.00001 2.12873 A47 1.92620 -0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 0.00000 0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 0.00000 0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A63 2.07307 -0.00000 0.00000 0.00000 0.00000 2.07307 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A66 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A71 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10772 0.00000 0.00000 -0.00000 -0.00000 2.10772 A74 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A75 2.09544 -0.00000 0.00000 0.00000 0.00000 2.09544 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D2 3.13211 -0.00000 0.00000 -0.00001 -0.00001 3.13211 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12303 0.00000 0.00000 -0.00000 -0.00000 3.12302 D5 -0.84908 0.00000 0.00000 0.00000 0.00000 -0.84908 D6 1.67928 -0.00000 0.00000 0.00001 0.00001 1.67929 D7 2.90132 0.00000 0.00000 0.00001 0.00001 2.90133 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D12 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11780 0.00000 0.00000 0.00000 0.00000 3.11781 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D18 -3.11955 0.00000 0.00000 -0.00000 -0.00000 -3.11956 D19 0.02016 0.00000 0.00000 -0.00000 -0.00000 0.02016 D20 -0.84153 0.00000 0.00000 0.00000 0.00000 -0.84153 D21 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99561 D22 1.21467 -0.00000 0.00000 0.00000 0.00000 1.21467 D23 2.27153 0.00000 0.00000 0.00001 0.00001 2.27154 D24 0.11744 0.00000 0.00000 0.00001 0.00001 0.11745 D25 -1.95546 0.00000 0.00000 0.00001 0.00001 -1.95545 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 0.00000 0.00000 -3.13479 D30 1.17762 -0.00000 0.00000 -0.00001 -0.00001 1.17761 D31 -1.30774 -0.00000 0.00000 -0.00001 -0.00001 -1.30775 D32 -2.61352 -0.00000 0.00000 -0.00001 -0.00001 -2.61353 D33 -2.99422 0.00000 0.00000 -0.00001 -0.00001 -2.99423 D34 0.80361 -0.00000 0.00000 -0.00001 -0.00001 0.80360 D35 -0.50217 0.00000 0.00000 -0.00001 -0.00001 -0.50218 D36 -0.89704 -0.00000 0.00000 -0.00001 -0.00001 -0.89705 D37 2.90079 -0.00000 0.00000 -0.00001 -0.00001 2.90078 D38 1.59501 -0.00000 0.00000 -0.00001 -0.00001 1.59500 D39 -0.03269 0.00000 0.00000 0.00001 0.00001 -0.03268 D40 -2.58363 -0.00000 0.00000 0.00000 0.00000 -2.58363 D41 2.44274 -0.00000 0.00000 0.00001 0.00001 2.44275 D42 -0.10820 -0.00000 0.00000 0.00001 0.00001 -0.10819 D43 0.08114 -0.00000 0.00000 -0.00001 -0.00001 0.08113 D44 2.67809 -0.00000 0.00000 -0.00000 -0.00000 2.67808 D45 -2.39961 -0.00000 0.00000 -0.00001 -0.00001 -2.39962 D46 0.19734 -0.00000 0.00000 -0.00000 -0.00000 0.19733 D47 -2.87530 -0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 -0.00000 0.00000 -0.00000 -0.00000 0.28264 D49 -0.25419 0.00000 0.00000 -0.00000 -0.00000 -0.25419 D50 2.90376 0.00000 0.00000 -0.00000 -0.00000 2.90376 D51 2.30954 0.00000 0.00000 -0.00000 -0.00000 2.30954 D52 -0.81571 0.00000 0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 -0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17527 0.00000 0.00000 0.00001 0.00001 1.17528 D58 -2.06351 -0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 0.00000 0.00000 0.00004 0.00004 -0.05159 D76 3.07311 0.00000 0.00000 0.00004 0.00004 3.07315 D77 1.28486 0.00000 0.00000 0.00004 0.00004 1.28490 D78 -1.87358 0.00000 0.00000 0.00003 0.00003 -1.87355 D79 -2.66944 0.00000 0.00000 0.00004 0.00004 -2.66940 D80 0.45530 0.00000 0.00000 0.00003 0.00003 0.45533 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00001 0.00001 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95252 0.00000 0.00000 0.00006 0.00006 -2.95247 D86 0.18967 0.00000 0.00000 0.00006 0.00006 0.18973 D87 0.19962 0.00000 0.00000 0.00006 0.00006 0.19968 D88 -2.94137 0.00000 0.00000 0.00006 0.00006 -2.94131 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000309 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.752870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726936 5.241223 7.313457 2 9 0 -1.081508 8.017193 3.886914 3 9 0 3.942226 9.708330 4.065597 4 8 0 3.113873 5.632785 4.849592 5 1 0 3.282225 5.418407 3.910330 6 7 0 5.206604 7.486682 0.927441 7 7 0 4.349694 6.049023 2.434254 8 7 0 4.957411 7.084176 3.062049 9 7 0 2.067097 7.504718 8.473851 10 7 0 -0.540280 9.410985 15.373973 11 6 0 4.523240 6.339402 1.157378 12 6 0 5.457257 7.928538 2.149199 13 6 0 4.960819 7.154162 4.513299 14 6 0 3.562569 6.916584 5.053937 15 6 0 2.450204 8.030543 4.955525 16 6 0 1.092329 7.559633 4.617174 17 6 0 0.152964 8.435587 4.211312 18 6 0 0.395514 9.854176 4.353809 19 6 0 1.685217 10.264602 4.333245 20 6 0 2.693362 9.394643 4.472603 21 6 0 3.119379 7.537981 6.306972 22 6 0 2.338096 6.871791 7.369179 23 6 0 1.066700 5.465528 8.879426 24 6 0 1.345889 6.720251 9.346060 25 6 0 0.942434 7.281841 10.649985 26 6 0 0.409286 6.470504 11.659542 27 6 0 0.024203 7.012947 12.874881 28 6 0 0.174665 8.386436 13.099318 29 6 0 0.712830 9.206873 12.101850 30 6 0 1.092305 8.653143 10.889230 31 6 0 -0.220637 8.953027 14.357314 32 1 0 4.143907 5.700314 0.373418 33 1 0 5.982955 8.833401 2.414333 34 1 0 0.856069 6.508062 4.713158 35 1 0 -0.443275 10.491859 4.628120 36 1 0 3.765232 8.310259 6.711900 37 1 0 0.508590 4.673556 9.356818 38 1 0 0.301102 5.402511 11.506880 39 1 0 -0.386299 6.377529 13.651165 40 1 0 0.830017 10.270094 12.277872 41 1 0 1.509435 9.282303 10.112238 42 1 0 5.360585 8.120257 4.807240 43 1 0 5.603782 6.364138 4.909161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228246 0.000000 3 F 5.950726 5.303751 0.000000 4 O 2.854391 4.920708 4.232125 0.000000 5 H 3.745877 5.079016 4.343173 0.978015 0.000000 6 N 7.611266 6.969955 4.047518 4.816609 4.108360 7 N 5.598038 5.956666 4.027138 2.744880 1.927685 8 N 5.648620 6.165992 2.987289 2.949657 2.510103 9 N 2.566249 5.587158 5.273018 4.211310 5.162844 10 N 9.354096 11.583959 12.168017 11.763938 12.726639 11 C 6.850009 6.455892 4.488317 4.014731 3.157070 12 C 6.914226 6.766311 3.022509 4.249006 3.759403 13 C 4.685959 6.135706 2.785991 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723340 3.689864 2.415175 2.490165 2.933930 16 C 3.612158 2.338420 3.611516 2.802391 3.143266 17 C 4.722780 1.343208 3.999952 4.126752 4.357320 18 C 5.640171 2.402934 3.561391 5.045336 5.310915 19 C 5.841040 3.592329 2.339906 4.874567 5.120049 20 C 5.123995 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871732 3.226647 2.398699 3.203593 22 C 1.742232 5.013163 4.640349 2.912951 3.868765 23 C 1.714200 6.004245 7.031569 4.523102 5.440835 24 C 2.542478 6.113639 6.599460 4.952431 5.915350 25 C 3.988982 7.097620 7.631564 6.409297 7.373599 26 C 4.704868 8.064022 8.979597 7.375092 8.331325 27 C 6.080110 9.111238 10.010968 8.709545 9.670597 28 C 6.765951 9.304982 9.876741 9.180387 10.144142 29 C 6.299484 8.492359 8.675357 8.434119 9.383777 30 C 4.982982 7.359506 7.469768 7.048867 7.997770 31 C 8.196734 10.547329 11.127414 10.608475 11.571649 32 H 7.363196 6.709511 5.453169 4.593655 3.651262 33 H 7.417469 7.262323 2.767084 4.940249 4.603709 34 H 3.020735 2.591208 4.492817 2.425366 2.778149 35 H 6.284108 2.660959 4.490318 6.026022 6.335178 36 H 3.733029 5.617591 2.998141 3.325857 4.055231 37 H 2.445800 6.605162 8.070677 5.293648 6.157279 38 H 4.432134 8.173864 9.336517 7.230781 8.160572 39 H 6.776687 9.925341 11.032382 9.501238 10.452839 40 H 7.123161 8.895936 8.800164 9.049861 9.978374 41 H 4.920448 6.860623 6.531602 6.602170 7.519052 42 H 5.270044 6.508317 2.254718 3.352167 3.524773 43 H 4.698033 6.962089 3.828314 2.595780 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618613 6.149664 0.000000 10 N 15.666267 14.235554 13.682913 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188466 14.596669 13 C 3.609621 2.432537 1.452941 4.917569 12.381824 14 C 4.478374 2.869664 2.437476 3.778644 11.382379 15 C 4.911108 3.727103 3.281303 3.577972 10.926696 16 C 5.526908 4.202084 4.193248 3.978335 11.036378 17 C 6.101107 5.144528 5.121507 4.764416 11.226620 18 C 6.363302 5.813727 5.491124 5.028806 11.068701 19 C 5.631741 5.336358 4.736908 4.990733 11.295096 20 C 4.746038 4.253408 3.528999 4.469229 11.370865 21 C 5.770485 4.327657 3.756837 2.409102 9.955489 22 C 7.078306 5.392306 5.045522 1.301668 8.877459 23 C 9.190099 7.256636 7.183280 2.307289 7.767121 24 C 9.293314 7.566139 7.257019 1.377054 6.865378 25 C 10.618520 8.979282 8.586960 2.459695 5.389598 26 C 11.799358 10.040438 9.745712 3.737186 4.831678 27 C 13.031617 11.342210 10.983319 4.876917 3.509229 28 C 13.201687 11.689224 11.194521 5.074807 2.595170 29 C 12.166367 10.800982 10.209814 4.230100 3.509806 30 C 10.840910 9.427548 8.869355 2.846604 4.832451 31 C 14.559073 13.095058 12.565341 6.476608 1.159954 32 H 2.151133 2.100236 3.131389 8.554884 16.147054 33 H 2.151098 3.228110 2.128630 7.336014 14.520278 34 H 5.849487 4.196372 4.458595 4.074644 11.136864 35 H 7.392377 6.893793 6.575126 5.478560 10.800512 36 H 6.017956 4.873709 4.030630 2.576244 9.735530 37 H 10.051836 8.035415 8.076336 3.350232 7.729782 38 H 11.846192 9.955985 9.788993 4.091122 5.632957 39 H 13.942881 12.180174 11.882085 5.839031 3.491939 40 H 12.479350 11.273970 10.588524 4.862946 3.493082 41 H 10.062495 8.801853 8.150181 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171361 43 H 4.155953 2.792346 2.085203 5.149377 12.511797 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645789 4.114394 2.695699 1.577322 0.000000 16 C 5.022977 5.027881 3.891068 2.589664 1.476503 17 C 5.728858 5.713575 4.984849 3.826590 2.448515 18 C 6.293562 5.847190 5.306366 4.376055 2.812374 19 C 5.792037 4.945254 4.520711 3.905518 2.442020 20 C 4.865559 3.897022 3.187910 2.689655 1.467348 21 C 5.470441 4.785947 2.599130 1.467190 1.586450 22 C 6.606418 6.172040 3.887732 2.619482 2.679739 23 C 8.505371 8.404722 6.089228 4.792628 4.887779 24 C 8.791764 8.376044 6.050750 4.834722 4.713086 25 C 10.189207 9.647031 7.336391 6.189852 5.938081 26 C 11.279948 10.865288 8.500154 7.333225 7.179339 27 C 12.569601 12.058053 9.711136 8.584665 8.344890 28 C 12.872854 12.166369 9.906840 8.852485 8.463220 29 C 11.938303 11.099504 8.935610 7.939742 7.447965 30 C 10.575143 9.796224 7.606894 6.570273 6.118854 31 C 14.267926 13.502819 11.268896 10.247564 9.817230 32 H 1.080241 3.137398 4.463142 4.870783 5.412421 33 H 3.151307 1.079551 2.875807 4.062015 4.425219 34 H 5.110788 5.455508 4.160090 2.758289 2.217646 35 H 7.345421 6.894341 6.352765 5.386157 3.812805 36 H 5.942353 4.881280 2.756779 2.175371 2.211876 37 H 9.280262 9.329201 7.031032 5.733476 5.866055 38 H 11.216791 10.978750 8.584370 7.387155 7.378716 39 H 13.423849 12.994152 10.615809 9.476099 9.294749 40 H 12.359434 11.379115 9.330656 8.420101 7.826709 41 H 9.896120 8.990437 6.912969 5.949654 5.389215 42 H 4.146575 2.666699 1.086073 2.177740 2.915537 43 H 3.904363 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098159 4.146370 4.664837 4.599383 3.857610 23 C 4.748970 5.607802 6.339710 6.639385 6.124056 24 C 4.809492 5.543562 5.970533 6.148649 5.720021 25 C 6.041063 6.588695 6.823332 7.024942 6.759418 26 C 7.158749 7.707358 8.051282 8.348521 8.088243 27 C 8.344428 8.780542 8.989945 9.289337 9.132095 28 C 8.571608 8.888168 8.870567 9.091387 9.043258 29 C 7.673187 7.947888 7.781506 7.900352 7.884363 30 C 6.366667 6.747168 6.681297 6.777115 6.654796 31 C 9.926517 10.166055 10.062893 10.287588 10.314743 32 H 5.547852 6.175660 6.866479 6.523658 5.705740 33 H 5.513004 6.113607 6.001921 4.919462 3.920827 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709104 37 H 5.579822 6.384009 7.202895 7.607926 7.135646 38 H 7.262731 7.902329 8.425714 8.775919 8.434518 39 H 9.230205 9.676632 9.956863 10.306510 10.140674 40 H 8.130295 8.300193 7.946858 7.990526 8.072217 41 H 5.773846 6.113744 5.892992 5.864518 5.763661 42 H 4.309111 5.251084 5.278637 4.281497 2.974915 43 H 4.676288 5.872760 6.294031 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400060 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319425 9.048563 9.453967 10.879269 33 H 5.003081 6.456269 8.792585 8.603291 9.779578 34 H 2.953565 3.063192 4.299887 4.663553 5.987663 35 H 4.923052 5.324877 6.754082 6.299610 6.963280 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737450 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653156 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744545 4.035296 2.679157 2.147676 42 H 2.758848 4.154232 6.485964 6.219219 7.372969 43 H 3.082862 4.119965 6.095540 6.159752 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912899 13.228059 13.598480 12.713157 11.340802 33 H 11.050925 12.175543 12.169836 11.034568 9.786461 34 H 6.960838 8.219528 8.620921 7.867456 6.542251 35 H 8.144878 8.962725 8.750763 7.671011 6.703759 36 H 6.255096 7.325344 7.327829 6.258805 4.971137 37 H 2.922571 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613424 9.736013 9.783821 8.717436 7.449348 43 H 8.518318 9.747069 10.032132 9.150810 7.832892 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458590 4.166973 0.000000 34 H 10.007342 5.504151 6.080851 0.000000 35 H 9.852654 7.880585 6.996268 4.191200 0.000000 36 H 8.645962 6.865243 4.864263 3.963093 5.178132 37 H 6.621979 9.745319 9.770930 5.004971 7.557730 38 H 4.582941 11.781758 11.257392 6.905425 8.589116 39 H 2.675683 14.045638 13.147817 9.024881 9.916970 40 H 2.676306 13.175006 11.220796 8.448577 7.758168 41 H 4.595894 10.705872 8.914686 6.105191 5.945725 42 H 11.092676 5.195692 2.573310 4.785257 6.272270 43 H 11.397096 4.810911 3.530608 4.753936 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591437 2.279735 0.000000 39 H 8.314088 4.705929 2.453800 0.000000 40 H 6.590636 6.321163 4.956566 4.303187 0.000000 41 H 4.194733 4.776285 4.296264 4.955353 2.475341 42 H 2.491782 7.491346 8.824381 10.690125 8.997677 43 H 3.227618 6.971420 8.518982 10.597353 9.609538 41 42 43 41 H 0.000000 42 H 6.657680 0.000000 43 H 7.235425 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8719069571 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 = 2863.8377589977 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000025 0.000027 -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 4.00D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2525 1760. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001335 -0.000000158 -0.000000109 2 9 -0.000000295 -0.000001659 0.000000059 3 9 -0.000001140 0.000001217 0.000000073 4 8 0.000000939 0.000000661 -0.000000008 5 1 0.000001195 0.000000629 -0.000000318 6 7 0.000000011 0.000001788 0.000000042 7 7 0.000000941 0.000001623 -0.000000137 8 7 0.000000312 0.000001794 0.000000241 9 7 0.000000100 -0.000000209 -0.000000027 10 7 -0.000000915 -0.000002077 -0.000000003 11 6 0.000000608 0.000001643 -0.000000380 12 6 -0.000000292 0.000002127 0.000000124 13 6 0.000000302 0.000001605 0.000000011 14 6 0.000000709 0.000001233 -0.000000033 15 6 -0.000000573 -0.000000086 0.000000205 16 6 0.000000145 -0.000000585 -0.000000017 17 6 -0.000000424 -0.000000825 -0.000000037 18 6 -0.000001343 -0.000000928 0.000000114 19 6 -0.000001544 -0.000000194 0.000000210 20 6 -0.000000919 0.000000553 -0.000000038 21 6 -0.000000160 0.000000614 -0.000000002 22 6 0.000000500 0.000000072 -0.000000048 23 6 0.000001142 -0.000000705 -0.000000019 24 6 0.000000474 -0.000000593 -0.000000087 25 6 0.000000216 -0.000000954 0.000000016 26 6 0.000000630 -0.000001171 -0.000000025 27 6 0.000000412 -0.000001625 -0.000000203 28 6 -0.000000403 -0.000001414 0.000000095 29 6 -0.000000876 -0.000001152 0.000000047 30 6 -0.000000576 -0.000000763 0.000000055 31 6 -0.000000877 -0.000001487 0.000000247 32 1 0.000001033 0.000001435 -0.000000156 33 1 -0.000000725 0.000002409 0.000000020 34 1 0.000000577 -0.000000623 -0.000000032 35 1 -0.000001618 -0.000001329 0.000000164 36 1 -0.000000407 0.000000986 0.000000031 37 1 0.000001642 -0.000001087 -0.000000131 38 1 0.000001187 -0.000001296 -0.000000134 39 1 0.000000647 -0.000001795 -0.000000025 40 1 -0.000001447 -0.000000997 0.000000170 41 1 -0.000000907 -0.000000532 0.000000092 42 1 -0.000000303 0.000001859 0.000000012 43 1 0.000000687 0.000001995 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 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 0.000000224 RMS 0.000000065 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= 1.59D-11 DEPred=-2.75D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.82379231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47248 0.52752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 0.00000 2.05750 R31 2.53012 0.00000 -0.00000 0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 -0.00000 0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 0.00000 1.86624 A3 1.79424 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3.06522 D55 -2.55057 0.00000 -0.00000 0.00000 -0.00000 -2.55057 D56 0.49383 0.00000 0.00000 0.00000 0.00000 0.49383 D57 1.17528 -0.00000 -0.00000 0.00000 -0.00000 1.17528 D58 -2.06351 0.00000 -0.00000 0.00000 -0.00000 -2.06351 D59 -0.23612 -0.00000 -0.00000 -0.00000 -0.00000 -0.23612 D60 -2.57334 -0.00000 -0.00000 0.00000 -0.00000 -2.57334 D61 2.28090 -0.00000 0.00000 -0.00000 0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 -0.00000 0.00000 3.12892 D64 -0.20708 -0.00000 -0.00000 0.00000 -0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 -0.00000 0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 -0.00000 0.00000 -0.00000 -2.84926 D68 0.46074 -0.00000 -0.00000 0.00000 -0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 0.00000 0.00000 -0.00000 0.00000 -0.25013 D72 2.71190 0.00000 -0.00000 -0.00000 -0.00000 2.71190 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0.02181 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.473167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241234 7.313451 2 9 0 -1.081508 8.017159 3.886876 3 9 0 3.942211 9.708335 4.065596 4 8 0 3.113880 5.632787 4.849600 5 1 0 3.282236 5.418405 3.910339 6 7 0 5.206611 7.486689 0.927451 7 7 0 4.349708 6.049027 2.434263 8 7 0 4.957416 7.084185 3.062059 9 7 0 2.067092 7.504722 8.473853 10 7 0 -0.540245 9.410978 15.373993 11 6 0 4.523254 6.339406 1.157388 12 6 0 5.457258 7.928550 2.149209 13 6 0 4.960818 7.154173 4.513309 14 6 0 3.562567 6.916590 5.053941 15 6 0 2.450194 8.030539 4.955517 16 6 0 1.092326 7.559618 4.617156 17 6 0 0.152958 8.435563 4.211282 18 6 0 0.395496 9.854154 4.353776 19 6 0 1.685196 10.264591 4.333221 20 6 0 2.693347 9.394640 4.472591 21 6 0 3.119365 7.537989 6.306970 22 6 0 2.338084 6.871798 7.369178 23 6 0 1.066685 5.465536 8.879423 24 6 0 1.345882 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409252 6.470512 11.659532 27 6 0 0.024177 7.012952 12.874875 28 6 0 0.174684 8.386434 13.099330 29 6 0 0.712883 9.206865 12.101876 30 6 0 1.092349 8.653137 10.889252 31 6 0 -0.220611 8.953023 14.357330 32 1 0 4.143927 5.700315 0.373427 33 1 0 5.982949 8.833416 2.414343 34 1 0 0.856073 6.508046 4.713143 35 1 0 -0.443300 10.491832 4.628077 36 1 0 3.765209 8.310275 6.711898 37 1 0 0.508574 4.673563 9.356814 38 1 0 0.301031 5.402524 11.506857 39 1 0 -0.386352 6.377539 13.651148 40 1 0 0.830104 10.270080 12.277912 41 1 0 1.509505 9.282293 10.112271 42 1 0 5.360579 8.120271 4.807250 43 1 0 5.603783 6.364153 4.909174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228234 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079009 4.343175 0.978015 0.000000 6 N 7.611265 6.969938 4.047514 4.816610 4.108362 7 N 5.598040 5.956655 4.027137 2.744882 1.927688 8 N 5.648623 6.165985 2.987288 2.949658 2.510105 9 N 2.566248 5.587185 5.273018 4.211309 5.162844 10 N 9.354097 11.584022 12.168019 11.763937 12.726640 11 C 6.850008 6.455875 4.488315 4.014732 3.157073 12 C 6.914226 6.766299 3.022506 4.249007 3.759405 13 C 4.685964 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723334 3.689864 2.415176 2.490163 2.933928 16 C 3.612148 2.338420 3.611516 2.802390 3.143261 17 C 4.722768 1.343208 3.999952 4.126750 4.357315 18 C 5.640159 2.402934 3.561391 5.045334 5.310911 19 C 5.841030 3.592329 2.339906 4.874566 5.120047 20 C 5.123988 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226644 2.398699 3.203592 22 C 1.742231 5.013172 4.640347 2.912951 3.868765 23 C 1.714200 6.004252 7.031566 4.523102 5.440834 24 C 2.542478 6.113664 6.599459 4.952431 5.915350 25 C 3.988983 7.097658 7.631564 6.409297 7.373599 26 C 4.704868 8.064036 8.979598 7.375092 8.331324 27 C 6.080110 9.111263 10.010968 8.709545 9.670597 28 C 6.765952 9.305036 9.876742 9.180387 10.144143 29 C 6.299485 8.492437 8.675358 8.434118 9.383778 30 C 4.982982 7.359579 7.469769 7.048866 7.997771 31 C 8.196735 10.547388 11.127415 10.608474 11.571650 32 H 7.363195 6.709491 5.453167 4.593656 3.651264 33 H 7.417470 7.262313 2.767080 4.940249 4.603711 34 H 3.020726 2.591208 4.492818 2.425365 2.778143 35 H 6.284095 2.660958 4.490318 6.026020 6.335174 36 H 3.733031 5.617592 2.998135 3.325857 4.055232 37 H 2.445799 6.605165 8.070674 5.293648 6.157278 38 H 4.432134 8.173851 9.336518 7.230783 8.160571 39 H 6.776687 9.925351 11.032383 9.501238 10.452839 40 H 7.123162 8.896033 8.800165 9.049859 9.978376 41 H 4.920449 6.860719 6.531604 6.602168 7.519054 42 H 5.270048 6.508319 2.254721 3.352167 3.524774 43 H 4.698042 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149662 0.000000 10 N 15.666264 14.235553 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596663 13 C 3.609621 2.432537 1.452941 4.917565 12.381814 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911102 3.727098 3.281300 3.577980 10.926710 16 C 5.526897 4.202076 4.193243 3.978353 11.036411 17 C 6.101092 5.144518 5.121500 4.764440 11.226668 18 C 6.363287 5.813718 5.491119 5.028827 11.068749 19 C 5.631729 5.336351 4.736904 4.990747 11.295127 20 C 4.746029 4.253403 3.528996 4.469237 11.370882 21 C 5.770481 4.327657 3.756836 2.409101 9.955488 22 C 7.078304 5.392306 5.045521 1.301667 8.877460 23 C 9.190098 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586957 2.459695 5.389598 26 C 11.799358 10.040440 9.745714 3.737188 4.831678 27 C 13.031616 11.342211 10.983319 4.876918 3.509229 28 C 13.201685 11.689224 11.194516 5.074806 2.595170 29 C 12.166363 10.800981 10.209806 4.230097 3.509806 30 C 10.840906 9.427546 8.869347 2.846601 4.832451 31 C 14.559070 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336009 14.520268 34 H 5.849477 4.196364 4.458590 4.074663 11.136896 35 H 7.392362 6.893784 6.575120 5.478584 10.800572 36 H 6.017953 4.873709 4.030630 2.576239 9.735522 37 H 10.051835 8.035416 8.076337 3.350232 7.729785 38 H 11.846193 9.955989 9.789000 4.091127 5.632956 39 H 13.942881 12.180176 11.882088 5.839033 3.491939 40 H 12.479345 11.273967 10.588512 4.862942 3.493083 41 H 10.062490 8.801850 8.150169 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171348 43 H 4.155954 2.792346 2.085203 5.149371 12.511781 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645783 4.114390 2.695700 1.577322 0.000000 16 C 5.022966 5.027873 3.891067 2.589664 1.476503 17 C 5.728843 5.713564 4.984848 3.826590 2.448515 18 C 6.293548 5.847180 5.306366 4.376055 2.812374 19 C 5.792026 4.945245 4.520711 3.905518 2.442020 20 C 4.865551 3.897016 3.187911 2.689655 1.467348 21 C 5.470439 4.785944 2.599132 1.467190 1.586450 22 C 6.606417 6.172038 3.887732 2.619482 2.679741 23 C 8.505371 8.404722 6.089229 4.792629 4.887778 24 C 8.791764 8.376042 6.050747 4.834722 4.713091 25 C 10.189207 9.647027 7.336385 6.189851 5.938090 26 C 11.279949 10.865289 8.500156 7.333227 7.179342 27 C 12.569601 12.058052 9.711136 8.584667 8.344896 28 C 12.872854 12.166364 9.906831 8.852484 8.463233 29 C 11.938303 11.099495 8.935595 7.939739 7.447983 30 C 10.575144 9.796215 7.606879 6.570269 6.118872 31 C 14.267926 13.502813 11.268887 10.247562 9.817243 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110778 5.455501 4.160090 2.758290 2.217646 35 H 7.345406 6.894330 6.352766 5.386157 3.812805 36 H 5.942351 4.881278 2.756782 2.175371 2.211875 37 H 9.280262 9.329200 7.031034 5.733476 5.866054 38 H 11.216792 10.978755 8.584381 7.387160 7.378715 39 H 13.423849 12.994153 10.615813 9.476102 9.294751 40 H 12.359435 11.379102 9.330634 8.420095 7.826730 41 H 9.896121 8.990425 6.912947 5.949648 5.389239 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741272 4.074193 3.658809 2.644539 22 C 3.098166 4.146377 4.664842 4.599385 3.857610 23 C 4.748974 5.607806 6.339712 6.639385 6.124055 24 C 4.809507 5.543582 5.970550 6.148659 5.720026 25 C 6.041085 6.588725 6.823360 7.024959 6.759427 26 C 7.158757 7.707369 8.051292 8.348527 8.088247 27 C 8.344442 8.780561 8.989963 9.289348 9.132102 28 C 8.571637 8.888210 8.870607 9.091413 9.043272 29 C 7.673229 7.947949 7.781567 7.900391 7.884383 30 C 6.366708 6.747228 6.681355 6.777153 6.654815 31 C 9.926548 10.166100 10.062938 10.287617 10.314758 32 H 5.547839 6.175642 6.866462 6.523645 5.705731 33 H 5.512998 6.113598 6.001912 4.919455 3.920822 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715361 2.709101 37 H 5.579823 6.384011 7.202895 7.607924 7.135644 38 H 7.262725 7.902320 8.425705 8.775914 8.434516 39 H 9.230211 9.676641 9.956870 10.306514 10.140678 40 H 8.130347 8.300271 7.946937 7.990577 8.072243 41 H 5.773901 6.113824 5.893073 5.864571 5.763687 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295531 7.319424 9.048563 9.453968 10.879271 33 H 5.003078 6.456267 8.792583 8.603288 9.779573 34 H 2.953567 3.063200 4.299892 4.663569 5.987685 35 H 4.923053 5.324883 6.754084 6.299629 6.963313 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372962 43 H 3.082865 4.119965 6.095543 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713162 11.340806 33 H 11.050925 12.175541 12.169827 11.034553 9.786448 34 H 6.960847 8.219542 8.620950 7.867497 6.542291 35 H 8.144889 8.962746 8.750813 7.671087 6.703829 36 H 6.255099 7.325344 7.327822 6.258789 4.971120 37 H 2.922568 4.252545 5.282359 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736012 9.783811 8.717416 7.449329 43 H 8.518321 9.747068 10.032118 9.150785 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007373 5.504139 6.080846 0.000000 35 H 9.852709 7.880567 6.996259 4.191200 0.000000 36 H 8.645954 6.865241 4.864260 3.963096 5.178131 37 H 6.621982 9.745319 9.770929 5.004974 7.557729 38 H 4.582941 11.781757 11.257399 6.905419 8.589103 39 H 2.675684 14.045638 13.147818 9.024887 9.916978 40 H 2.676306 13.175012 11.220776 8.448628 7.758267 41 H 4.595894 10.705878 8.914667 6.105244 5.945823 42 H 11.092664 5.195692 2.573310 4.785259 6.272274 43 H 11.397081 4.810911 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591448 2.279725 0.000000 39 H 8.314092 4.705925 2.453800 0.000000 40 H 6.590614 6.321170 4.956566 4.303187 0.000000 41 H 4.194706 4.776292 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824393 10.690129 8.997649 43 H 3.227624 6.971423 8.518998 10.597358 9.609504 41 42 43 41 H 0.000000 42 H 6.657651 0.000000 43 H 7.235390 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715791702 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 = 2863.8374312162 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000013 -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 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2486 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001327 -0.000000261 -0.000000117 2 9 -0.000000233 -0.000001662 0.000000036 3 9 -0.000001258 0.000001126 0.000000126 4 8 0.000001096 0.000000642 -0.000000108 5 1 0.000001205 0.000000786 -0.000000107 6 7 0.000000036 0.000002011 -0.000000017 7 7 0.000000851 0.000001465 -0.000000091 8 7 0.000000260 0.000001749 -0.000000045 9 7 0.000000034 -0.000000128 0.000000003 10 7 -0.000001005 -0.000001940 0.000000129 11 6 0.000000685 0.000001625 -0.000000060 12 6 -0.000000205 0.000002098 0.000000003 13 6 0.000000232 0.000001694 -0.000000027 14 6 0.000000356 0.000000852 -0.000000036 15 6 -0.000000218 0.000000336 -0.000000000 16 6 -0.000000012 -0.000000480 -0.000000005 17 6 -0.000000516 -0.000000997 0.000000056 18 6 -0.000001264 -0.000000874 0.000000117 19 6 -0.000001446 -0.000000168 0.000000152 20 6 -0.000001021 0.000000456 0.000000060 21 6 0.000000040 0.000000562 0.000000002 22 6 0.000000408 0.000000060 -0.000000056 23 6 0.000001202 -0.000000706 -0.000000106 24 6 0.000000492 -0.000000599 -0.000000031 25 6 0.000000193 -0.000000865 -0.000000021 26 6 0.000000641 -0.000001226 -0.000000045 27 6 0.000000349 -0.000001470 -0.000000003 28 6 -0.000000435 -0.000001445 0.000000064 29 6 -0.000000904 -0.000001100 0.000000096 30 6 -0.000000588 -0.000000805 0.000000067 31 6 -0.000000714 -0.000001755 0.000000011 32 1 0.000001036 0.000001451 -0.000000104 33 1 -0.000000709 0.000002379 0.000000052 34 1 0.000000596 -0.000000639 -0.000000049 35 1 -0.000001652 -0.000001333 0.000000163 36 1 -0.000000406 0.000000906 0.000000032 37 1 0.000001642 -0.000001056 -0.000000145 38 1 0.000001257 -0.000001294 -0.000000104 39 1 0.000000720 -0.000001780 -0.000000057 40 1 -0.000001500 -0.000001024 0.000000134 41 1 -0.000000952 -0.000000531 0.000000086 42 1 -0.000000302 0.000001908 0.000000017 43 1 0.000000682 0.000002033 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000071 RMS 0.000000017 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= -2.91D-11 DEPred=-2.47D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.19649648D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.23612 D60 -2.57334 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 -0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05161 0.00000 0.00000 0.00002 0.00002 -0.05160 D76 3.07313 0.00000 0.00000 0.00001 0.00001 3.07314 D77 1.28488 0.00000 0.00000 0.00002 0.00002 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.412943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726931 5.241226 7.313456 2 9 0 -1.081508 8.017185 3.886905 3 9 0 3.942223 9.708331 4.065597 4 8 0 3.113874 5.632786 4.849594 5 1 0 3.282227 5.418406 3.910332 6 7 0 5.206604 7.486684 0.927443 7 7 0 4.349697 6.049024 2.434255 8 7 0 4.957412 7.084178 3.062052 9 7 0 2.067096 7.504719 8.473852 10 7 0 -0.540273 9.410984 15.373978 11 6 0 4.523242 6.339404 1.157380 12 6 0 5.457256 7.928541 2.149201 13 6 0 4.960819 7.154163 4.513302 14 6 0 3.562569 6.916585 5.053938 15 6 0 2.450201 8.030542 4.955523 16 6 0 1.092329 7.559629 4.617170 17 6 0 0.152962 8.435581 4.211305 18 6 0 0.395510 9.854171 4.353801 19 6 0 1.685213 10.264600 4.333239 20 6 0 2.693359 9.394642 4.472600 21 6 0 3.119376 7.537983 6.306971 22 6 0 2.338093 6.871792 7.369179 23 6 0 1.066697 5.465530 8.879425 24 6 0 1.345888 6.720252 9.346061 25 6 0 0.942435 7.281841 10.649986 26 6 0 0.409279 6.470506 11.659540 27 6 0 0.024197 7.012948 12.874880 28 6 0 0.174669 8.386436 13.099320 29 6 0 0.712842 9.206871 12.101856 30 6 0 1.092315 8.653142 10.889235 31 6 0 -0.220632 8.953026 14.357317 32 1 0 4.143911 5.700315 0.373419 33 1 0 5.982953 8.833405 2.414336 34 1 0 0.856070 6.508059 4.713155 35 1 0 -0.443280 10.491853 4.628110 36 1 0 3.765227 8.310263 6.711899 37 1 0 0.508587 4.673558 9.356817 38 1 0 0.301087 5.402513 11.506875 39 1 0 -0.386311 6.377531 13.651161 40 1 0 0.830036 10.270091 12.277881 41 1 0 1.509451 9.282301 10.112245 42 1 0 5.360585 8.120259 4.807243 43 1 0 5.603782 6.364140 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228244 0.000000 3 F 5.950725 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745876 5.079014 4.343174 0.978015 0.000000 6 N 7.611266 6.969950 4.047516 4.816609 4.108361 7 N 5.598039 5.956663 4.027138 2.744881 1.927686 8 N 5.648621 6.165990 2.987289 2.949657 2.510104 9 N 2.566249 5.587165 5.273018 4.211310 5.162844 10 N 9.354096 11.583974 12.168018 11.763938 12.726640 11 C 6.850009 6.455887 4.488316 4.014731 3.157071 12 C 6.914225 6.766307 3.022507 4.249006 3.759403 13 C 4.685960 6.135706 2.785992 2.416379 2.488794 14 C 3.358841 4.913322 2.985766 1.375218 1.905510 15 C 3.723339 3.689864 2.415175 2.490164 2.933930 16 C 3.612156 2.338420 3.611516 2.802391 3.143264 17 C 4.722777 1.343208 3.999952 4.126751 4.357319 18 C 5.640168 2.402934 3.561391 5.045335 5.310914 19 C 5.841037 3.592329 2.339906 4.874566 5.120048 20 C 5.123994 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871733 3.226647 2.398699 3.203593 22 C 1.742231 5.013166 4.640349 2.912951 3.868765 23 C 1.714200 6.004248 7.031568 4.523102 5.440835 24 C 2.542478 6.113645 6.599459 4.952431 5.915349 25 C 3.988982 7.097629 7.631564 6.409297 7.373599 26 C 4.704868 8.064026 8.979597 7.375091 8.331324 27 C 6.080110 9.111244 10.010968 8.709545 9.670597 28 C 6.765951 9.304995 9.876742 9.180387 10.144142 29 C 6.299484 8.492377 8.675357 8.434118 9.383777 30 C 4.982982 7.359523 7.469768 7.048867 7.997770 31 C 8.196734 10.547342 11.127414 10.608475 11.571649 32 H 7.363196 6.709506 5.453168 4.593656 3.651263 33 H 7.417469 7.262319 2.767081 4.940249 4.603709 34 H 3.020734 2.591208 4.492818 2.425365 2.778147 35 H 6.284106 2.660959 4.490318 6.026021 6.335177 36 H 3.733029 5.617591 2.998139 3.325857 4.055232 37 H 2.445800 6.605164 8.070676 5.293648 6.157279 38 H 4.432134 8.173862 9.336518 7.230781 8.160571 39 H 6.776687 9.925344 11.032382 9.501238 10.452839 40 H 7.123161 8.895958 8.800164 9.049860 9.978375 41 H 4.920448 6.860645 6.531603 6.602169 7.519052 42 H 5.270045 6.508318 2.254720 3.352167 3.524774 43 H 4.698034 6.962088 3.828315 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149664 0.000000 10 N 15.666266 14.235554 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596667 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478373 2.869664 2.437476 3.778644 11.382379 15 C 4.911106 3.727102 3.281302 3.577974 10.926699 16 C 5.526904 4.202082 4.193246 3.978339 11.036386 17 C 6.101102 5.144526 5.121504 4.764422 11.226631 18 C 6.363297 5.813725 5.491123 5.028811 11.068712 19 C 5.631737 5.336356 4.736907 4.990737 11.295103 20 C 4.746034 4.253406 3.528998 4.469231 11.370870 21 C 5.770483 4.327657 3.756836 2.409102 9.955489 22 C 7.078305 5.392306 5.045521 1.301668 8.877459 23 C 9.190099 7.256636 7.183280 2.307289 7.767121 24 C 9.293313 7.566140 7.257018 1.377054 6.865378 25 C 10.618519 8.979282 8.586959 2.459695 5.389598 26 C 11.799358 10.040439 9.745712 3.737186 4.831678 27 C 13.031616 11.342211 10.983318 4.876917 3.509229 28 C 13.201686 11.689224 11.194520 5.074807 2.595170 29 C 12.166365 10.800982 10.209812 4.230099 3.509806 30 C 10.840909 9.427548 8.869353 2.846603 4.832451 31 C 14.559072 13.095058 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147055 33 H 2.151098 3.228110 2.128630 7.336012 14.520275 34 H 5.849484 4.196370 4.458594 4.074648 11.136871 35 H 7.392372 6.893791 6.575124 5.478566 10.800526 36 H 6.017955 4.873709 4.030630 2.576243 9.735529 37 H 10.051835 8.035415 8.076336 3.350232 7.729782 38 H 11.846192 9.955986 9.788994 4.091123 5.632957 39 H 13.942880 12.180175 11.882085 5.839031 3.491939 40 H 12.479349 11.273969 10.588521 4.862945 3.493083 41 H 10.062493 8.801852 8.150179 2.480947 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171359 43 H 4.155954 2.792346 2.085203 5.149376 12.511794 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645787 4.114392 2.695700 1.577322 0.000000 16 C 5.022974 5.027878 3.891067 2.589664 1.476503 17 C 5.728854 5.713571 4.984849 3.826590 2.448515 18 C 6.293558 5.847186 5.306366 4.376055 2.812374 19 C 5.792034 4.945250 4.520711 3.905518 2.442019 20 C 4.865556 3.897020 3.187911 2.689655 1.467348 21 C 5.470441 4.785945 2.599131 1.467190 1.586450 22 C 6.606418 6.172039 3.887732 2.619482 2.679740 23 C 8.505371 8.404722 6.089228 4.792628 4.887779 24 C 8.791764 8.376043 6.050749 4.834722 4.713087 25 C 10.189207 9.647030 7.336389 6.189852 5.938083 26 C 11.279948 10.865288 8.500154 7.333225 7.179340 27 C 12.569601 12.058052 9.711136 8.584666 8.344891 28 C 12.872854 12.166368 9.906838 8.852485 8.463223 29 C 11.938303 11.099501 8.935607 7.939741 7.447969 30 C 10.575143 9.796221 7.606891 6.570272 6.118858 31 C 14.267926 13.502817 11.268894 10.247563 9.817233 32 H 1.080241 3.137399 4.463142 4.870783 5.412419 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110785 5.455506 4.160090 2.758290 2.217646 35 H 7.345416 6.894337 6.352766 5.386157 3.812805 36 H 5.942353 4.881279 2.756780 2.175371 2.211876 37 H 9.280262 9.329200 7.031032 5.733476 5.866055 38 H 11.216791 10.978751 8.584373 7.387156 7.378716 39 H 13.423849 12.994152 10.615810 9.476099 9.294749 40 H 12.359434 11.379111 9.330652 8.420100 7.826713 41 H 9.896120 8.990434 6.912965 5.949653 5.389221 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904364 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098161 4.146372 4.664838 4.599383 3.857610 23 C 4.748971 5.607804 6.339711 6.639386 6.124056 24 C 4.809496 5.543567 5.970537 6.148652 5.720022 25 C 6.041069 6.588703 6.823339 7.024946 6.759420 26 C 7.158751 7.707362 8.051285 8.348523 8.088244 27 C 8.344432 8.780547 8.989950 9.289340 9.132097 28 C 8.571615 8.888178 8.870576 9.091393 9.043262 29 C 7.673196 7.947902 7.781520 7.900361 7.884368 30 C 6.366677 6.747182 6.681310 6.777124 6.654801 31 C 9.926524 10.166065 10.062903 10.287595 10.314747 32 H 5.547848 6.175655 6.866474 6.523654 5.705737 33 H 5.513002 6.113603 6.001917 4.919459 3.920824 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715362 2.709103 37 H 5.579823 6.384011 7.202896 7.607926 7.135646 38 H 7.262730 7.902328 8.425713 8.775919 8.434518 39 H 9.230207 9.676635 9.956865 10.306511 10.140676 40 H 8.130307 8.300211 7.946876 7.990538 8.072223 41 H 5.773858 6.113762 5.893011 5.864530 5.763667 42 H 4.309112 5.251085 5.278639 4.281499 2.974917 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521980 4.950445 3.765425 2.422061 30 C 5.133196 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319425 9.048564 9.453967 10.879269 33 H 5.003079 6.456268 8.792584 8.603290 9.779576 34 H 2.953565 3.063194 4.299889 4.663557 5.987668 35 H 4.923052 5.324879 6.754083 6.299615 6.963288 36 H 1.085130 2.130241 4.480261 3.914095 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288242 4.840321 2.737449 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953938 6.157761 5.889764 4.632821 3.404748 41 H 4.484932 3.744544 4.035296 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219218 7.372967 43 H 3.082863 4.119965 6.095541 6.159751 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598481 12.713158 11.340803 33 H 11.050924 12.175542 12.169833 11.034564 9.786458 34 H 6.960840 8.219531 8.620927 7.867465 6.542260 35 H 8.144882 8.962730 8.750774 7.671029 6.703775 36 H 6.255097 7.325344 7.327828 6.258802 4.971133 37 H 2.922570 4.252546 5.282357 5.303573 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736012 9.783819 8.717432 7.449344 43 H 8.518319 9.747069 10.032129 9.150805 7.832887 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458587 4.166973 0.000000 34 H 10.007348 5.504148 6.080849 0.000000 35 H 9.852666 7.880580 6.996264 4.191200 0.000000 36 H 8.645961 6.865242 4.864261 3.963094 5.178131 37 H 6.621979 9.745319 9.770929 5.004972 7.557730 38 H 4.582941 11.781758 11.257393 6.905424 8.589114 39 H 2.675683 14.045638 13.147816 9.024882 9.916972 40 H 2.676306 13.175007 11.220791 8.448589 7.758190 41 H 4.595894 10.705874 8.914681 6.105203 5.945747 42 H 11.092673 5.195692 2.573310 4.785258 6.272271 43 H 11.397093 4.810911 3.530609 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591439 2.279733 0.000000 39 H 8.314089 4.705928 2.453800 0.000000 40 H 6.590632 6.321165 4.956566 4.303187 0.000000 41 H 4.194728 4.776287 4.296264 4.955353 2.475341 42 H 2.491783 7.491346 8.824383 10.690126 8.997671 43 H 3.227620 6.971421 8.518985 10.597354 9.609531 41 42 43 41 H 0.000000 42 H 6.657674 0.000000 43 H 7.235418 1.775805 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): 0.3258602 0.0643690 0.0619615 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 2863.8718631089 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 = 2863.8377151493 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000010 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 3.77D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3265 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001315 -0.000000188 -0.000000134 2 9 -0.000000363 -0.000001693 -0.000000000 3 9 -0.000001031 0.000001237 0.000000062 4 8 0.000001034 0.000000664 -0.000000030 5 1 0.000001211 0.000000705 -0.000000236 6 7 0.000000005 0.000001891 0.000000084 7 7 0.000000858 0.000001461 -0.000000109 8 7 0.000000346 0.000001848 0.000000134 9 7 0.000000141 -0.000000207 -0.000000124 10 7 -0.000000964 -0.000001980 0.000000144 11 6 0.000000692 0.000001667 -0.000000306 12 6 -0.000000257 0.000002118 -0.000000027 13 6 0.000000234 0.000001632 0.000000014 14 6 0.000000538 0.000001137 0.000000017 15 6 -0.000000540 -0.000000082 0.000000106 16 6 0.000000094 -0.000000494 0.000000000 17 6 -0.000000232 -0.000000889 0.000000069 18 6 -0.000001351 -0.000000914 0.000000130 19 6 -0.000001714 0.000000000 0.000000123 20 6 -0.000000965 0.000000304 0.000000140 21 6 -0.000000107 0.000000576 -0.000000026 22 6 0.000000458 0.000000130 0.000000018 23 6 0.000001137 -0.000000786 -0.000000093 24 6 0.000000535 -0.000000533 -0.000000084 25 6 0.000000177 -0.000000928 0.000000020 26 6 0.000000554 -0.000001229 0.000000006 27 6 0.000000344 -0.000001415 -0.000000098 28 6 -0.000000441 -0.000001348 0.000000199 29 6 -0.000000893 -0.000001203 0.000000227 30 6 -0.000000528 -0.000000716 0.000000095 31 6 -0.000000713 -0.000001759 -0.000000175 32 1 0.000001041 0.000001439 -0.000000108 33 1 -0.000000732 0.000002372 0.000000046 34 1 0.000000601 -0.000000547 -0.000000049 35 1 -0.000001589 -0.000001359 0.000000129 36 1 -0.000000430 0.000000934 0.000000020 37 1 0.000001630 -0.000001082 -0.000000130 38 1 0.000001167 -0.000001282 -0.000000148 39 1 0.000000642 -0.000001783 -0.000000083 40 1 -0.000001410 -0.000001048 0.000000151 41 1 -0.000000875 -0.000000542 0.000000087 42 1 -0.000000304 0.000001880 0.000000012 43 1 0.000000685 0.000002014 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 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 0.000000389 RMS 0.000000092 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 DE= 4.64D-11 DEPred=-4.41D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.19686847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13389 0.86611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 0.00000 2.77289 R25 2.99796 0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 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-0.00000 0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.519331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241233 7.313452 2 9 0 -1.081508 8.017162 3.886877 3 9 0 3.942213 9.708335 4.065597 4 8 0 3.113879 5.632787 4.849599 5 1 0 3.282235 5.418405 3.910338 6 7 0 5.206610 7.486689 0.927450 7 7 0 4.349707 6.049026 2.434262 8 7 0 4.957416 7.084184 3.062059 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540247 9.410978 15.373992 11 6 0 4.523253 6.339405 1.157387 12 6 0 5.457258 7.928549 2.149208 13 6 0 4.960818 7.154172 4.513309 14 6 0 3.562567 6.916590 5.053941 15 6 0 2.450195 8.030540 4.955517 16 6 0 1.092326 7.559619 4.617157 17 6 0 0.152958 8.435566 4.211284 18 6 0 0.395498 9.854157 4.353777 19 6 0 1.685198 10.264592 4.333222 20 6 0 2.693348 9.394640 4.472592 21 6 0 3.119366 7.537989 6.306970 22 6 0 2.338084 6.871797 7.369178 23 6 0 1.066686 5.465535 8.879423 24 6 0 1.345882 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649989 26 6 0 0.409256 6.470511 11.659534 27 6 0 0.024181 7.012952 12.874877 28 6 0 0.174683 8.386434 13.099329 29 6 0 0.712878 9.206866 12.101874 30 6 0 1.092344 8.653138 10.889250 31 6 0 -0.220612 8.953023 14.357329 32 1 0 4.143926 5.700314 0.373426 33 1 0 5.982949 8.833415 2.414343 34 1 0 0.856072 6.508048 4.713144 35 1 0 -0.443297 10.491835 4.628078 36 1 0 3.765211 8.310274 6.711898 37 1 0 0.508575 4.673563 9.356814 38 1 0 0.301039 5.402522 11.506860 39 1 0 -0.386345 6.377537 13.651150 40 1 0 0.830095 10.270081 12.277908 41 1 0 1.509497 9.282294 10.112267 42 1 0 5.360580 8.120269 4.807250 43 1 0 5.603783 6.364151 4.909174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228235 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079009 4.343175 0.978015 0.000000 6 N 7.611265 6.969938 4.047515 4.816609 4.108362 7 N 5.598040 5.956655 4.027138 2.744882 1.927688 8 N 5.648622 6.165985 2.987289 2.949658 2.510105 9 N 2.566248 5.587184 5.273017 4.211309 5.162844 10 N 9.354096 11.584019 12.168018 11.763937 12.726640 11 C 6.850008 6.455876 4.488316 4.014732 3.157073 12 C 6.914226 6.766299 3.022506 4.249006 3.759404 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723334 3.689863 2.415175 2.490164 2.933929 16 C 3.612150 2.338420 3.611516 2.802390 3.143261 17 C 4.722770 1.343208 3.999952 4.126750 4.357315 18 C 5.640161 2.402934 3.561391 5.045334 5.310911 19 C 5.841031 3.592329 2.339906 4.874566 5.120047 20 C 5.123989 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871734 3.226644 2.398699 3.203593 22 C 1.742231 5.013172 4.640347 2.912951 3.868765 23 C 1.714200 6.004252 7.031566 4.523102 5.440834 24 C 2.542478 6.113663 6.599458 4.952431 5.915350 25 C 3.988983 7.097656 7.631563 6.409297 7.373599 26 C 4.704868 8.064037 8.979597 7.375092 8.331324 27 C 6.080110 9.111264 10.010968 8.709545 9.670597 28 C 6.765951 9.305034 9.876742 9.180387 10.144143 29 C 6.299484 8.492431 8.675358 8.434118 9.383778 30 C 4.982982 7.359574 7.469768 7.048866 7.997771 31 C 8.196735 10.547385 11.127414 10.608474 11.571650 32 H 7.363195 6.709492 5.453168 4.593656 3.651264 33 H 7.417469 7.262312 2.767079 4.940249 4.603711 34 H 3.020727 2.591208 4.492818 2.425364 2.778144 35 H 6.284098 2.660958 4.490318 6.026020 6.335174 36 H 3.733031 5.617592 2.998135 3.325857 4.055232 37 H 2.445799 6.605167 8.070674 5.293648 6.157278 38 H 4.432134 8.173856 9.336518 7.230782 8.160571 39 H 6.776687 9.925354 11.032382 9.501238 10.452839 40 H 7.123162 8.896026 8.800165 9.049859 9.978376 41 H 4.920449 6.860711 6.531603 6.602168 7.519054 42 H 5.270048 6.508319 2.254721 3.352167 3.524774 43 H 4.698041 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149662 0.000000 10 N 15.666264 14.235553 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596663 13 C 3.609621 2.432537 1.452941 4.917566 12.381815 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911102 3.727099 3.281301 3.577980 10.926709 16 C 5.526897 4.202077 4.193243 3.978352 11.036409 17 C 6.101092 5.144519 5.121500 4.764438 11.226666 18 C 6.363287 5.813719 5.491119 5.028826 11.068747 19 C 5.631729 5.336352 4.736904 4.990746 11.295126 20 C 4.746029 4.253404 3.528996 4.469237 11.370881 21 C 5.770481 4.327657 3.756836 2.409101 9.955488 22 C 7.078304 5.392306 5.045521 1.301667 8.877459 23 C 9.190098 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586957 2.459695 5.389598 26 C 11.799358 10.040440 9.745713 3.737188 4.831677 27 C 13.031615 11.342211 10.983318 4.876918 3.509229 28 C 13.201685 11.689224 11.194516 5.074806 2.595170 29 C 12.166363 10.800981 10.209806 4.230098 3.509806 30 C 10.840907 9.427547 8.869348 2.846601 4.832451 31 C 14.559070 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336009 14.520268 34 H 5.849478 4.196366 4.458591 4.074661 11.136894 35 H 7.392361 6.893785 6.575120 5.478584 10.800570 36 H 6.017953 4.873709 4.030630 2.576239 9.735522 37 H 10.051835 8.035416 8.076337 3.350232 7.729784 38 H 11.846193 9.955988 9.788999 4.091126 5.632956 39 H 13.942880 12.180176 11.882087 5.839033 3.491938 40 H 12.479345 11.273967 10.588513 4.862942 3.493083 41 H 10.062491 8.801851 8.150171 2.480943 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171349 43 H 4.155954 2.792346 2.085203 5.149371 12.511782 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645783 4.114389 2.695700 1.577322 0.000000 16 C 5.022967 5.027873 3.891067 2.589664 1.476503 17 C 5.728844 5.713564 4.984848 3.826590 2.448515 18 C 6.293549 5.847179 5.306366 4.376055 2.812374 19 C 5.792027 4.945245 4.520711 3.905518 2.442020 20 C 4.865552 3.897016 3.187911 2.689655 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887731 2.619482 2.679741 23 C 8.505371 8.404721 6.089229 4.792629 4.887779 24 C 8.791764 8.376042 6.050747 4.834722 4.713091 25 C 10.189208 9.647027 7.336386 6.189851 5.938089 26 C 11.279949 10.865288 8.500155 7.333226 7.179342 27 C 12.569601 12.058051 9.711135 8.584666 8.344896 28 C 12.872854 12.166364 9.906832 8.852484 8.463232 29 C 11.938303 11.099495 8.935596 7.939739 7.447982 30 C 10.575144 9.796216 7.606880 6.570269 6.118871 31 C 14.267926 13.502813 11.268887 10.247562 9.817242 32 H 1.080241 3.137399 4.463142 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062013 4.425215 34 H 5.110779 5.455501 4.160090 2.758290 2.217646 35 H 7.345406 6.894330 6.352766 5.386157 3.812805 36 H 5.942352 4.881278 2.756781 2.175371 2.211875 37 H 9.280263 9.329200 7.031033 5.733476 5.866054 38 H 11.216792 10.978754 8.584380 7.387159 7.378715 39 H 13.423849 12.994152 10.615812 9.476101 9.294752 40 H 12.359435 11.379103 9.330636 8.420096 7.826729 41 H 9.896121 8.990426 6.912949 5.949649 5.389237 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098166 4.146377 4.664842 4.599385 3.857610 23 C 4.748974 5.607807 6.339713 6.639386 6.124055 24 C 4.809506 5.543581 5.970550 6.148659 5.720026 25 C 6.041084 6.588724 6.823359 7.024959 6.759427 26 C 7.158757 7.707371 8.051294 8.348528 8.088247 27 C 8.344442 8.780562 8.989964 9.289349 9.132102 28 C 8.571636 8.888208 8.870606 9.091412 9.043271 29 C 7.673225 7.947945 7.781563 7.900389 7.884381 30 C 6.366705 6.747223 6.681351 6.777150 6.654814 31 C 9.926546 10.166098 10.062936 10.287616 10.314757 32 H 5.547840 6.175644 6.866463 6.523646 5.705732 33 H 5.512997 6.113597 6.001911 4.919454 3.920821 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709101 37 H 5.579824 6.384012 7.202896 7.607925 7.135645 38 H 7.262727 7.902323 8.425709 8.775916 8.434517 39 H 9.230212 9.676643 9.956872 10.306516 10.140678 40 H 8.130343 8.300265 7.946932 7.990574 8.072241 41 H 5.773896 6.113817 5.893066 5.864567 5.763685 42 H 4.309113 5.251086 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133193 4.137143 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620209 5.705432 4.229644 32 H 6.295531 7.319425 9.048564 9.453968 10.879271 33 H 5.003078 6.456266 8.792583 8.603287 9.779573 34 H 2.953567 3.063199 4.299892 4.663568 5.987684 35 H 4.923053 5.324884 6.754085 6.299630 6.963312 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889766 4.632821 3.404748 41 H 4.484927 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372962 43 H 3.082865 4.119965 6.095542 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713162 11.340806 33 H 11.050924 12.175540 12.169827 11.034554 9.786449 34 H 6.960847 8.219541 8.620948 7.867494 6.542288 35 H 8.144892 8.962748 8.750812 7.671083 6.703825 36 H 6.255099 7.325344 7.327822 6.258791 4.971122 37 H 2.922568 4.252545 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736011 9.783811 8.717418 7.449330 43 H 8.518320 9.747067 10.032119 9.150788 7.832870 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007370 5.504141 6.080846 0.000000 35 H 9.852708 7.880568 6.996258 4.191200 0.000000 36 H 8.645954 6.865241 4.864259 3.963095 5.178132 37 H 6.621982 9.745319 9.770929 5.004974 7.557731 38 H 4.582941 11.781757 11.257397 6.905420 8.589108 39 H 2.675684 14.045638 13.147817 9.024888 9.916981 40 H 2.676306 13.175012 11.220777 8.448623 7.758260 41 H 4.595894 10.705878 8.914669 6.105239 5.945816 42 H 11.092664 5.195692 2.573310 4.785259 6.272274 43 H 11.397081 4.810911 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279726 0.000000 39 H 8.314091 4.705926 2.453800 0.000000 40 H 6.590617 6.321169 4.956566 4.303187 0.000000 41 H 4.194709 4.776291 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824391 10.690128 8.997652 43 H 3.227623 6.971423 8.518995 10.597356 9.609508 41 42 43 41 H 0.000000 42 H 6.657654 0.000000 43 H 7.235394 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715876523 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 = 2863.8374396982 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2280 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3152 488. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001316 -0.000000270 -0.000000109 2 9 -0.000000213 -0.000001650 0.000000049 3 9 -0.000001251 0.000001122 0.000000112 4 8 0.000001086 0.000000625 -0.000000118 5 1 0.000001203 0.000000794 -0.000000098 6 7 0.000000037 0.000002022 -0.000000041 7 7 0.000000861 0.000001485 -0.000000089 8 7 0.000000253 0.000001741 -0.000000039 9 7 0.000000048 -0.000000106 0.000000037 10 7 -0.000001007 -0.000001939 0.000000131 11 6 0.000000671 0.000001610 -0.000000054 12 6 -0.000000199 0.000002089 0.000000028 13 6 0.000000251 0.000001704 -0.000000045 14 6 0.000000381 0.000000853 -0.000000060 15 6 -0.000000203 0.000000312 0.000000022 16 6 0.000000005 -0.000000498 0.000000004 17 6 -0.000000574 -0.000001004 0.000000023 18 6 -0.000001262 -0.000000840 0.000000118 19 6 -0.000001463 -0.000000181 0.000000153 20 6 -0.000001000 0.000000474 0.000000065 21 6 0.000000012 0.000000585 0.000000002 22 6 0.000000409 0.000000035 -0.000000063 23 6 0.000001215 -0.000000699 -0.000000106 24 6 0.000000472 -0.000000619 -0.000000035 25 6 0.000000197 -0.000000874 -0.000000029 26 6 0.000000657 -0.000001239 -0.000000044 27 6 0.000000358 -0.000001469 -0.000000005 28 6 -0.000000447 -0.000001416 0.000000099 29 6 -0.000000919 -0.000001100 0.000000111 30 6 -0.000000594 -0.000000801 0.000000058 31 6 -0.000000705 -0.000001769 -0.000000021 32 1 0.000001034 0.000001449 -0.000000110 33 1 -0.000000710 0.000002379 0.000000052 34 1 0.000000596 -0.000000642 -0.000000051 35 1 -0.000001650 -0.000001340 0.000000168 36 1 -0.000000405 0.000000916 0.000000038 37 1 0.000001648 -0.000001049 -0.000000151 38 1 0.000001253 -0.000001286 -0.000000104 39 1 0.000000715 -0.000001784 -0.000000059 40 1 -0.000001497 -0.000001026 0.000000131 41 1 -0.000000949 -0.000000529 0.000000084 42 1 -0.000000307 0.000001901 0.000000018 43 1 0.000000676 0.000002035 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000081 RMS 0.000000020 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= -3.46D-11 DEPred=-4.52D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.00589091D-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: 0.84123 0.15877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 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D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.474100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726920 5.241232 7.313453 2 9 0 -1.081508 8.017166 3.886883 3 9 0 3.942214 9.708334 4.065596 4 8 0 3.113878 5.632787 4.849598 5 1 0 3.282233 5.418406 3.910337 6 7 0 5.206609 7.486688 0.927449 7 7 0 4.349705 6.049026 2.434261 8 7 0 4.957415 7.084183 3.062057 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540252 9.410979 15.373989 11 6 0 4.523251 6.339405 1.157386 12 6 0 5.457258 7.928547 2.149207 13 6 0 4.960818 7.154170 4.513307 14 6 0 3.562567 6.916589 5.053941 15 6 0 2.450196 8.030540 4.955518 16 6 0 1.092327 7.559621 4.617160 17 6 0 0.152959 8.435568 4.211288 18 6 0 0.395500 9.854159 4.353782 19 6 0 1.685201 10.264593 4.333225 20 6 0 2.693350 9.394640 4.472593 21 6 0 3.119368 7.537988 6.306970 22 6 0 2.338086 6.871796 7.369178 23 6 0 1.066688 5.465534 8.879423 24 6 0 1.345883 6.720255 9.346061 25 6 0 0.942435 7.281842 10.649989 26 6 0 0.409260 6.470510 11.659535 27 6 0 0.024183 7.012951 12.874877 28 6 0 0.174680 8.386434 13.099328 29 6 0 0.712872 9.206866 12.101871 30 6 0 1.092339 8.653139 10.889248 31 6 0 -0.220616 8.953024 14.357326 32 1 0 4.143923 5.700315 0.373425 33 1 0 5.982951 8.833413 2.414341 34 1 0 0.856072 6.508050 4.713146 35 1 0 -0.443294 10.491838 4.628085 36 1 0 3.765214 8.310272 6.711898 37 1 0 0.508578 4.673562 9.356815 38 1 0 0.301047 5.402521 11.506862 39 1 0 -0.386340 6.377536 13.651152 40 1 0 0.830085 10.270083 12.277904 41 1 0 1.509490 9.282295 10.112264 42 1 0 5.360581 8.120267 4.807248 43 1 0 5.603783 6.364150 4.909172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228237 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079010 4.343174 0.978015 0.000000 6 N 7.611265 6.969941 4.047514 4.816610 4.108362 7 N 5.598039 5.956656 4.027137 2.744882 1.927687 8 N 5.648622 6.165986 2.987288 2.949658 2.510105 9 N 2.566249 5.587180 5.273018 4.211309 5.162844 10 N 9.354096 11.584010 12.168019 11.763937 12.726640 11 C 6.850008 6.455878 4.488315 4.014732 3.157073 12 C 6.914226 6.766301 3.022506 4.249006 3.759405 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723335 3.689864 2.415175 2.490164 2.933929 16 C 3.612151 2.338420 3.611516 2.802390 3.143261 17 C 4.722771 1.343208 3.999952 4.126750 4.357316 18 C 5.640162 2.402934 3.561391 5.045334 5.310912 19 C 5.841032 3.592329 2.339906 4.874566 5.120047 20 C 5.123990 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871734 3.226645 2.398699 3.203593 22 C 1.742231 5.013170 4.640348 2.912951 3.868765 23 C 1.714200 6.004251 7.031567 4.523102 5.440834 24 C 2.542478 6.113660 6.599459 4.952431 5.915349 25 C 3.988983 7.097651 7.631564 6.409297 7.373599 26 C 4.704868 8.064034 8.979598 7.375092 8.331324 27 C 6.080110 9.111259 10.010969 8.709545 9.670597 28 C 6.765951 9.305026 9.876743 9.180387 10.144143 29 C 6.299484 8.492421 8.675359 8.434118 9.383778 30 C 4.982982 7.359565 7.469769 7.048866 7.997770 31 C 8.196734 10.547377 11.127415 10.608474 11.571649 32 H 7.363195 6.709494 5.453167 4.593656 3.651264 33 H 7.417469 7.262315 2.767080 4.940249 4.603711 34 H 3.020728 2.591208 4.492818 2.425365 2.778144 35 H 6.284098 2.660959 4.490318 6.026021 6.335174 36 H 3.733031 5.617592 2.998136 3.325857 4.055232 37 H 2.445799 6.605166 8.070674 5.293648 6.157278 38 H 4.432134 8.173856 9.336518 7.230782 8.160571 39 H 6.776687 9.925351 11.032383 9.501238 10.452838 40 H 7.123161 8.896013 8.800166 9.049859 9.978375 41 H 4.920449 6.860699 6.531604 6.602168 7.519053 42 H 5.270047 6.508319 2.254721 3.352167 3.524774 43 H 4.698040 6.962087 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149662 0.000000 10 N 15.666265 14.235553 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478372 2.869664 2.437475 3.778643 11.382378 15 C 4.911103 3.727099 3.281301 3.577979 10.926707 16 C 5.526898 4.202077 4.193244 3.978350 11.036405 17 C 6.101095 5.144520 5.121501 4.764436 11.226659 18 C 6.363290 5.813719 5.491119 5.028824 11.068740 19 C 5.631730 5.336352 4.736905 4.990745 11.295121 20 C 4.746030 4.253404 3.528996 4.469236 11.370879 21 C 5.770482 4.327657 3.756836 2.409101 9.955488 22 C 7.078304 5.392306 5.045521 1.301668 8.877459 23 C 9.190098 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586958 2.459695 5.389598 26 C 11.799358 10.040440 9.745713 3.737188 4.831677 27 C 13.031616 11.342211 10.983318 4.876918 3.509229 28 C 13.201685 11.689224 11.194517 5.074806 2.595170 29 C 12.166364 10.800981 10.209807 4.230098 3.509806 30 C 10.840907 9.427547 8.869349 2.846601 4.832451 31 C 14.559070 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147057 33 H 2.151098 3.228110 2.128630 7.336010 14.520270 34 H 5.849479 4.196366 4.458591 4.074659 11.136890 35 H 7.392364 6.893785 6.575121 5.478580 10.800561 36 H 6.017953 4.873709 4.030630 2.576240 9.735524 37 H 10.051835 8.035416 8.076337 3.350232 7.729784 38 H 11.846193 9.955988 9.788998 4.091126 5.632956 39 H 13.942880 12.180175 11.882087 5.839032 3.491938 40 H 12.479346 11.273967 10.588514 4.862943 3.493083 41 H 10.062491 8.801851 8.150172 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171351 43 H 4.155954 2.792346 2.085203 5.149372 12.511784 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645784 4.114390 2.695700 1.577322 0.000000 16 C 5.022967 5.027874 3.891067 2.589664 1.476503 17 C 5.728845 5.713566 4.984848 3.826590 2.448515 18 C 6.293550 5.847181 5.306366 4.376055 2.812374 19 C 5.792028 4.945246 4.520711 3.905518 2.442019 20 C 4.865552 3.897017 3.187911 2.689655 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586449 22 C 6.606417 6.172038 3.887731 2.619482 2.679741 23 C 8.505371 8.404721 6.089229 4.792629 4.887779 24 C 8.791764 8.376042 6.050748 4.834722 4.713090 25 C 10.189207 9.647028 7.336386 6.189852 5.938088 26 C 11.279949 10.865288 8.500155 7.333226 7.179342 27 C 12.569601 12.058052 9.711136 8.584666 8.344895 28 C 12.872854 12.166365 9.906833 8.852484 8.463230 29 C 11.938303 11.099496 8.935598 7.939739 7.447980 30 C 10.575143 9.796217 7.606882 6.570270 6.118869 31 C 14.267926 13.502814 11.268888 10.247562 9.817241 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110780 5.455502 4.160090 2.758290 2.217646 35 H 7.345408 6.894332 6.352766 5.386157 3.812805 36 H 5.942352 4.881278 2.756781 2.175371 2.211875 37 H 9.280262 9.329200 7.031033 5.733476 5.866054 38 H 11.216792 10.978754 8.584379 7.387159 7.378715 39 H 13.423849 12.994153 10.615812 9.476101 9.294751 40 H 12.359435 11.379104 9.330639 8.420096 7.826726 41 H 9.896121 8.990427 6.912952 5.949650 5.389234 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098165 4.146376 4.664841 4.599385 3.857610 23 C 4.748973 5.607806 6.339712 6.639386 6.124055 24 C 4.809505 5.543579 5.970547 6.148658 5.720026 25 C 6.041081 6.588720 6.823355 7.024956 6.759426 26 C 7.158756 7.707368 8.051291 8.348527 8.088247 27 C 8.344440 8.780558 8.989961 9.289347 9.132101 28 C 8.571632 8.888202 8.870600 9.091408 9.043270 29 C 7.673220 7.947937 7.781555 7.900384 7.884379 30 C 6.366700 6.747216 6.681343 6.777146 6.654812 31 C 9.926542 10.166092 10.062929 10.287612 10.314755 32 H 5.547841 6.175645 6.866465 6.523647 5.705732 33 H 5.512999 6.113599 6.001913 4.919456 3.920822 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715361 2.709102 37 H 5.579823 6.384012 7.202896 7.607925 7.135645 38 H 7.262727 7.902323 8.425708 8.775916 8.434517 39 H 9.230211 9.676640 9.956870 10.306515 10.140678 40 H 8.130337 8.300255 7.946922 7.990568 8.072238 41 H 5.773890 6.113808 5.893057 5.864561 5.763682 42 H 4.309113 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295532 7.319425 9.048564 9.453968 10.879270 33 H 5.003078 6.456267 8.792583 8.603288 9.779574 34 H 2.953567 3.063199 4.299892 4.663566 5.987681 35 H 4.923052 5.324882 6.754084 6.299626 6.963307 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744542 4.035298 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372963 43 H 3.082865 4.119965 6.095542 6.159749 7.451664 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713161 11.340805 33 H 11.050925 12.175541 12.169829 11.034556 9.786451 34 H 6.960846 8.219539 8.620944 7.867489 6.542283 35 H 8.144889 8.962743 8.750804 7.671072 6.703816 36 H 6.255099 7.325344 7.327823 6.258793 4.971124 37 H 2.922568 4.252545 5.282359 5.303576 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736012 9.783813 8.717421 7.449333 43 H 8.518320 9.747068 10.032121 9.150791 7.832873 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007366 5.504141 6.080847 0.000000 35 H 9.852699 7.880570 6.996260 4.191200 0.000000 36 H 8.645955 6.865241 4.864260 3.963095 5.178131 37 H 6.621981 9.745319 9.770929 5.004973 7.557730 38 H 4.582941 11.781757 11.257397 6.905421 8.589108 39 H 2.675683 14.045638 13.147817 9.024886 9.916978 40 H 2.676306 13.175011 11.220780 8.448617 7.758247 41 H 4.595894 10.705877 8.914671 6.105233 5.945803 42 H 11.092666 5.195692 2.573310 4.785259 6.272273 43 H 11.397084 4.810911 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279727 0.000000 39 H 8.314091 4.705926 2.453800 0.000000 40 H 6.590619 6.321169 4.956566 4.303187 0.000000 41 H 4.194712 4.776291 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824390 10.690128 8.997655 43 H 3.227623 6.971422 8.518994 10.597356 9.609512 41 42 43 41 H 0.000000 42 H 6.657658 0.000000 43 H 7.235398 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716563319 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 = 2863.8375083762 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2493 2282. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000000269 -0.000000110 2 9 -0.000000171 -0.000001650 0.000000033 3 9 -0.000001255 0.000001127 0.000000153 4 8 0.000001087 0.000000628 -0.000000118 5 1 0.000001209 0.000000790 -0.000000092 6 7 0.000000040 0.000002031 -0.000000047 7 7 0.000000899 0.000001479 -0.000000094 8 7 0.000000245 0.000001732 -0.000000047 9 7 0.000000062 -0.000000095 0.000000069 10 7 -0.000000982 -0.000001941 0.000000164 11 6 0.000000681 0.000001581 -0.000000036 12 6 -0.000000235 0.000002118 0.000000040 13 6 0.000000249 0.000001708 -0.000000061 14 6 0.000000395 0.000000840 -0.000000050 15 6 -0.000000206 0.000000341 0.000000027 16 6 0.000000006 -0.000000506 0.000000022 17 6 -0.000000639 -0.000000993 0.000000011 18 6 -0.000001238 -0.000000848 0.000000102 19 6 -0.000001434 -0.000000225 0.000000147 20 6 -0.000001029 0.000000507 0.000000054 21 6 0.000000026 0.000000589 0.000000005 22 6 0.000000397 0.000000020 -0.000000089 23 6 0.000001201 -0.000000679 -0.000000120 24 6 0.000000469 -0.000000644 -0.000000024 25 6 0.000000191 -0.000000872 -0.000000048 26 6 0.000000597 -0.000001228 -0.000000053 27 6 0.000000320 -0.000001440 -0.000000020 28 6 -0.000000442 -0.000001407 0.000000124 29 6 -0.000000872 -0.000001129 0.000000152 30 6 -0.000000555 -0.000000802 0.000000074 31 6 -0.000000706 -0.000001786 -0.000000086 32 1 0.000001045 0.000001443 -0.000000113 33 1 -0.000000717 0.000002387 0.000000050 34 1 0.000000594 -0.000000656 -0.000000049 35 1 -0.000001661 -0.000001334 0.000000151 36 1 -0.000000406 0.000000920 0.000000038 37 1 0.000001652 -0.000001044 -0.000000153 38 1 0.000001209 -0.000001281 -0.000000121 39 1 0.000000682 -0.000001778 -0.000000077 40 1 -0.000001448 -0.000001035 0.000000146 41 1 -0.000000913 -0.000000535 0.000000098 42 1 -0.000000307 0.000001902 0.000000021 43 1 0.000000672 0.000002034 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 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 0.000000233 RMS 0.000000051 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= 1.59D-11 DEPred=-1.47D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 8.86D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.64884603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24809 0.75191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.794766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241234 7.313451 2 9 0 -1.081508 8.017164 3.886877 3 9 0 3.942213 9.708335 4.065596 4 8 0 3.113878 5.632787 4.849599 5 1 0 3.282235 5.418405 3.910338 6 7 0 5.206611 7.486687 0.927450 7 7 0 4.349708 6.049025 2.434263 8 7 0 4.957416 7.084183 3.062059 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540245 9.410977 15.373993 11 6 0 4.523255 6.339403 1.157388 12 6 0 5.457257 7.928548 2.149208 13 6 0 4.960818 7.154172 4.513309 14 6 0 3.562567 6.916590 5.053941 15 6 0 2.450194 8.030541 4.955517 16 6 0 1.092326 7.559620 4.617157 17 6 0 0.152958 8.435567 4.211283 18 6 0 0.395498 9.854158 4.353777 19 6 0 1.685199 10.264593 4.333222 20 6 0 2.693349 9.394641 4.472592 21 6 0 3.119365 7.537989 6.306970 22 6 0 2.338084 6.871798 7.369177 23 6 0 1.066685 5.465536 8.879422 24 6 0 1.345881 6.720256 9.346061 25 6 0 0.942434 7.281843 10.649989 26 6 0 0.409258 6.470510 11.659534 27 6 0 0.024183 7.012951 12.874878 28 6 0 0.174683 8.386433 13.099330 29 6 0 0.712876 9.206865 12.101874 30 6 0 1.092342 8.653138 10.889250 31 6 0 -0.220611 8.953022 14.357330 32 1 0 4.143928 5.700312 0.373427 33 1 0 5.982948 8.833415 2.414342 34 1 0 0.856072 6.508049 4.713143 35 1 0 -0.443296 10.491837 4.628078 36 1 0 3.765211 8.310274 6.711898 37 1 0 0.508574 4.673563 9.356813 38 1 0 0.301042 5.402521 11.506861 39 1 0 -0.386341 6.377536 13.651152 40 1 0 0.830092 10.270081 12.277908 41 1 0 1.509493 9.282295 10.112267 42 1 0 5.360580 8.120269 4.807250 43 1 0 5.603782 6.364152 4.909175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228235 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079010 4.343175 0.978015 0.000000 6 N 7.611264 6.969938 4.047514 4.816609 4.108361 7 N 5.598039 5.956657 4.027139 2.744882 1.927688 8 N 5.648622 6.165986 2.987289 2.949657 2.510104 9 N 2.566249 5.587184 5.273018 4.211309 5.162844 10 N 9.354096 11.584020 12.168020 11.763937 12.726640 11 C 6.850008 6.455877 4.488316 4.014732 3.157072 12 C 6.914225 6.766299 3.022505 4.249006 3.759404 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985765 1.375219 1.905511 15 C 3.723334 3.689864 2.415175 2.490164 2.933929 16 C 3.612150 2.338420 3.611516 2.802390 3.143262 17 C 4.722770 1.343208 3.999952 4.126750 4.357316 18 C 5.640161 2.402934 3.561391 5.045334 5.310912 19 C 5.841031 3.592329 2.339906 4.874566 5.120047 20 C 5.123989 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871734 3.226645 2.398699 3.203593 22 C 1.742231 5.013172 4.640347 2.912950 3.868765 23 C 1.714200 6.004253 7.031567 4.523102 5.440834 24 C 2.542478 6.113663 6.599459 4.952431 5.915349 25 C 3.988983 7.097657 7.631564 6.409297 7.373599 26 C 4.704868 8.064039 8.979598 7.375091 8.331324 27 C 6.080110 9.111266 10.010969 8.709545 9.670597 28 C 6.765951 9.305035 9.876743 9.180387 10.144143 29 C 6.299484 8.492431 8.675359 8.434118 9.383778 30 C 4.982982 7.359573 7.469770 7.048866 7.997771 31 C 8.196734 10.547387 11.127416 10.608474 11.571649 32 H 7.363195 6.709494 5.453169 4.593656 3.651264 33 H 7.417469 7.262311 2.767078 4.940248 4.603710 34 H 3.020727 2.591208 4.492818 2.425365 2.778144 35 H 6.284098 2.660959 4.490318 6.026020 6.335175 36 H 3.733031 5.617592 2.998135 3.325857 4.055232 37 H 2.445799 6.605167 8.070674 5.293647 6.157278 38 H 4.432134 8.173858 9.336518 7.230782 8.160571 39 H 6.776687 9.925357 11.032383 9.501238 10.452838 40 H 7.123161 8.896025 8.800166 9.049859 9.978376 41 H 4.920449 6.860709 6.531605 6.602169 7.519054 42 H 5.270048 6.508319 2.254721 3.352167 3.524774 43 H 4.698040 6.962086 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149662 0.000000 10 N 15.666264 14.235554 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596663 13 C 3.609621 2.432537 1.452941 4.917566 12.381815 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911102 3.727101 3.281301 3.577980 10.926710 16 C 5.526897 4.202079 4.193243 3.978352 11.036410 17 C 6.101092 5.144521 5.121501 4.764439 11.226667 18 C 6.363288 5.813721 5.491119 5.028827 11.068749 19 C 5.631729 5.336353 4.736905 4.990747 11.295127 20 C 4.746029 4.253405 3.528997 4.469237 11.370882 21 C 5.770481 4.327657 3.756836 2.409101 9.955488 22 C 7.078304 5.392307 5.045521 1.301668 8.877459 23 C 9.190098 7.256637 7.183281 2.307288 7.767122 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979283 8.586957 2.459695 5.389598 26 C 11.799357 10.040440 9.745713 3.737188 4.831677 27 C 13.031615 11.342211 10.983318 4.876918 3.509229 28 C 13.201685 11.689224 11.194517 5.074806 2.595170 29 C 12.166364 10.800982 10.209807 4.230098 3.509806 30 C 10.840907 9.427547 8.869348 2.846601 4.832451 31 C 14.559070 13.095058 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147059 33 H 2.151098 3.228110 2.128630 7.336009 14.520268 34 H 5.849478 4.196367 4.458591 4.074661 11.136895 35 H 7.392362 6.893787 6.575121 5.478584 10.800572 36 H 6.017953 4.873710 4.030630 2.576240 9.735522 37 H 10.051834 8.035416 8.076337 3.350232 7.729784 38 H 11.846192 9.955988 9.788998 4.091126 5.632956 39 H 13.942880 12.180176 11.882086 5.839032 3.491938 40 H 12.479346 11.273968 10.588514 4.862943 3.493083 41 H 10.062491 8.801852 8.150172 2.480943 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171349 43 H 4.155955 2.792345 2.085203 5.149371 12.511781 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645784 4.114389 2.695700 1.577322 0.000000 16 C 5.022968 5.027873 3.891067 2.589664 1.476503 17 C 5.728845 5.713564 4.984848 3.826590 2.448515 18 C 6.293550 5.847179 5.306366 4.376055 2.812374 19 C 5.792028 4.945244 4.520711 3.905518 2.442019 20 C 4.865553 3.897015 3.187911 2.689655 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586449 22 C 6.606417 6.172037 3.887731 2.619482 2.679741 23 C 8.505371 8.404721 6.089229 4.792629 4.887779 24 C 8.791764 8.376041 6.050747 4.834722 4.713091 25 C 10.189208 9.647027 7.336386 6.189851 5.938089 26 C 11.279949 10.865287 8.500155 7.333226 7.179343 27 C 12.569601 12.058051 9.711135 8.584666 8.344896 28 C 12.872855 12.166364 9.906832 8.852484 8.463232 29 C 11.938304 11.099496 8.935596 7.939739 7.447982 30 C 10.575144 9.796216 7.606881 6.570270 6.118871 31 C 14.267927 13.502813 11.268887 10.247562 9.817243 32 H 1.080241 3.137399 4.463142 4.870783 5.412416 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110780 5.455501 4.160090 2.758290 2.217646 35 H 7.345408 6.894329 6.352766 5.386157 3.812805 36 H 5.942352 4.881278 2.756781 2.175371 2.211875 37 H 9.280262 9.329199 7.031033 5.733476 5.866055 38 H 11.216792 10.978753 8.584378 7.387159 7.378716 39 H 13.423849 12.994152 10.615811 9.476101 9.294752 40 H 12.359436 11.379103 9.330637 8.420096 7.826729 41 H 9.896122 8.990427 6.912950 5.949650 5.389237 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098166 4.146377 4.664842 4.599385 3.857611 23 C 4.748974 5.607808 6.339713 6.639386 6.124056 24 C 4.809507 5.543582 5.970550 6.148660 5.720027 25 C 6.041084 6.588725 6.823360 7.024959 6.759428 26 C 7.158759 7.707372 8.051295 8.348530 8.088248 27 C 8.344443 8.780563 8.989966 9.289351 9.132103 28 C 8.571636 8.888209 8.870608 9.091413 9.043272 29 C 7.673226 7.947945 7.781564 7.900390 7.884382 30 C 6.366705 6.747223 6.681351 6.777151 6.654814 31 C 9.926547 10.166099 10.062937 10.287617 10.314758 32 H 5.547842 6.175646 6.866466 6.523648 5.705734 33 H 5.512996 6.113596 6.001909 4.919452 3.920819 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477892 4.395127 4.393094 3.715361 2.709101 37 H 5.579824 6.384013 7.202897 7.607925 7.135645 38 H 7.262729 7.902325 8.425711 8.775917 8.434518 39 H 9.230214 9.676645 9.956875 10.306518 10.140679 40 H 8.130343 8.300265 7.946932 7.990575 8.072242 41 H 5.773896 6.113816 5.893065 5.864567 5.763686 42 H 4.309113 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133193 4.137144 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295532 7.319425 9.048563 9.453968 10.879271 33 H 5.003077 6.456266 8.792582 8.603287 9.779572 34 H 2.953567 3.063199 4.299892 4.663569 5.987684 35 H 4.923053 5.324883 6.754086 6.299630 6.963313 36 H 1.085130 2.130240 4.480261 3.914094 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840324 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953934 6.157760 5.889765 4.632821 3.404748 41 H 4.484927 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372962 43 H 3.082865 4.119964 6.095542 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228061 13.598484 12.713163 11.340807 33 H 11.050924 12.175540 12.169827 11.034554 9.786449 34 H 6.960848 8.219542 8.620948 7.867494 6.542288 35 H 8.144894 8.962750 8.750813 7.671083 6.703825 36 H 6.255099 7.325343 7.327822 6.258791 4.971122 37 H 2.922568 4.252546 5.282359 5.303577 4.304203 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736011 9.783811 8.717419 7.449331 43 H 8.518319 9.747066 10.032118 9.150788 7.832870 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007371 5.504142 6.080844 0.000000 35 H 9.852709 7.880571 6.996256 4.191200 0.000000 36 H 8.645954 6.865242 4.864259 3.963095 5.178132 37 H 6.621981 9.745319 9.770928 5.004974 7.557731 38 H 4.582941 11.781757 11.257396 6.905422 8.589110 39 H 2.675683 14.045638 13.147816 9.024889 9.916984 40 H 2.676306 13.175013 11.220778 8.448623 7.758259 41 H 4.595894 10.705879 8.914669 6.105239 5.945814 42 H 11.092664 5.195692 2.573310 4.785259 6.272273 43 H 11.397080 4.810911 3.530611 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591446 2.279726 0.000000 39 H 8.314091 4.705926 2.453800 0.000000 40 H 6.590617 6.321169 4.956566 4.303187 0.000000 41 H 4.194710 4.776291 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824390 10.690127 8.997652 43 H 3.227623 6.971422 8.518993 10.597354 9.609508 41 42 43 41 H 0.000000 42 H 6.657656 0.000000 43 H 7.235394 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8715495437 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 = 2863.8374015907 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 4.33D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3331 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001329 -0.000000284 -0.000000086 2 9 -0.000000230 -0.000001631 0.000000085 3 9 -0.000001194 0.000001129 0.000000050 4 8 0.000001090 0.000000634 -0.000000117 5 1 0.000001188 0.000000798 -0.000000112 6 7 0.000000067 0.000002027 -0.000000041 7 7 0.000000758 0.000001546 -0.000000091 8 7 0.000000287 0.000001720 -0.000000050 9 7 0.000000031 -0.000000083 0.000000000 10 7 -0.000001099 -0.000001891 0.000000139 11 6 0.000000590 0.000001640 -0.000000052 12 6 -0.000000104 0.000002033 0.000000049 13 6 0.000000267 0.000001685 -0.000000055 14 6 0.000000369 0.000000867 -0.000000058 15 6 -0.000000223 0.000000242 -0.000000002 16 6 0.000000025 -0.000000497 -0.000000014 17 6 -0.000000559 -0.000001002 0.000000024 18 6 -0.000001241 -0.000000831 0.000000174 19 6 -0.000001523 -0.000000132 0.000000156 20 6 -0.000001034 0.000000442 0.000000087 21 6 0.000000036 0.000000576 0.000000000 22 6 0.000000418 0.000000034 -0.000000043 23 6 0.000001231 -0.000000723 -0.000000111 24 6 0.000000481 -0.000000619 -0.000000051 25 6 0.000000210 -0.000000885 -0.000000017 26 6 0.000000689 -0.000001260 0.000000001 27 6 0.000000375 -0.000001387 0.000000011 28 6 -0.000000477 -0.000001373 0.000000164 29 6 -0.000000993 -0.000001139 0.000000170 30 6 -0.000000604 -0.000000770 0.000000062 31 6 -0.000000603 -0.000001870 -0.000000175 32 1 0.000001012 0.000001466 -0.000000112 33 1 -0.000000685 0.000002359 0.000000050 34 1 0.000000597 -0.000000620 -0.000000053 35 1 -0.000001633 -0.000001351 0.000000176 36 1 -0.000000400 0.000000911 0.000000039 37 1 0.000001647 -0.000001049 -0.000000147 38 1 0.000001267 -0.000001290 -0.000000103 39 1 0.000000715 -0.000001785 -0.000000071 40 1 -0.000001506 -0.000001036 0.000000112 41 1 -0.000000943 -0.000000529 0.000000072 42 1 -0.000000304 0.000001897 0.000000021 43 1 0.000000676 0.000002031 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 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 0.000000325 RMS 0.000000087 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= 3.09D-11 DEPred=-3.79D-12 R=-8.15D+00 Trust test=-8.15D+00 RLast= 8.20D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.17571645D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42556 0.57444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.329708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726929 5.241228 7.313457 2 9 0 -1.081509 8.017157 3.886892 3 9 0 3.942212 9.708331 4.065594 4 8 0 3.113883 5.632784 4.849599 5 1 0 3.282231 5.418407 3.910336 6 7 0 5.206609 7.486695 0.927447 7 7 0 4.349691 6.049038 2.434256 8 7 0 4.957413 7.084186 3.062054 9 7 0 2.067098 7.504719 8.473855 10 7 0 -0.540267 9.410987 15.373980 11 6 0 4.523239 6.339419 1.157381 12 6 0 5.457264 7.928548 2.149206 13 6 0 4.960820 7.154170 4.513305 14 6 0 3.562571 6.916587 5.053941 15 6 0 2.450197 8.030537 4.955520 16 6 0 1.092328 7.559616 4.617165 17 6 0 0.152958 8.435562 4.211294 18 6 0 0.395498 9.854153 4.353786 19 6 0 1.685198 10.264588 4.333227 20 6 0 2.693349 9.394637 4.472594 21 6 0 3.119372 7.537986 6.306971 22 6 0 2.338093 6.871793 7.369181 23 6 0 1.066697 5.465531 8.879427 24 6 0 1.345889 6.720253 9.346063 25 6 0 0.942438 7.281842 10.649990 26 6 0 0.409251 6.470513 11.659532 27 6 0 0.024171 7.012956 12.874872 28 6 0 0.174675 8.386438 13.099324 29 6 0 0.712879 9.206867 12.101871 30 6 0 1.092350 8.653137 10.889250 31 6 0 -0.220626 8.953030 14.357320 32 1 0 4.143903 5.700334 0.373419 33 1 0 5.982966 8.833408 2.414342 34 1 0 0.856075 6.508044 4.713152 35 1 0 -0.443296 10.491831 4.628091 36 1 0 3.765218 8.310271 6.711898 37 1 0 0.508587 4.673558 9.356819 38 1 0 0.301031 5.402524 11.506858 39 1 0 -0.386362 6.377544 13.651143 40 1 0 0.830098 10.270082 12.277905 41 1 0 1.509509 9.282291 10.112269 42 1 0 5.360583 8.120267 4.807247 43 1 0 5.603785 6.364149 4.909166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228236 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079004 4.343171 0.978015 0.000000 6 N 7.611269 6.969945 4.047510 4.816614 4.108367 7 N 5.598039 5.956641 4.027124 2.744881 1.927688 8 N 5.648623 6.165984 2.987283 2.949659 2.510107 9 N 2.566249 5.587177 5.273019 4.211309 5.162843 10 N 9.354096 11.583994 12.168017 11.763938 12.726639 11 C 6.850010 6.455868 4.488303 4.014734 3.157075 12 C 6.914230 6.766310 3.022508 4.249010 3.759409 13 C 4.685963 6.135705 2.785991 2.416379 2.488796 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723335 3.689864 2.415175 2.490164 2.933925 16 C 3.612150 2.338420 3.611516 2.802390 3.143256 17 C 4.722771 1.343208 3.999952 4.126750 4.357309 18 C 5.640162 2.402934 3.561390 5.045334 5.310906 19 C 5.841032 3.592329 2.339906 4.874565 5.120042 20 C 5.123990 4.060794 1.350449 3.804013 4.058734 21 C 2.868276 4.871734 3.226646 2.398699 3.203592 22 C 1.742231 5.013170 4.640348 2.912951 3.868764 23 C 1.714200 6.004248 7.031567 4.523102 5.440834 24 C 2.542478 6.113655 6.599460 4.952431 5.915349 25 C 3.988983 7.097644 7.631564 6.409297 7.373598 26 C 4.704868 8.064020 8.979598 7.375093 8.331325 27 C 6.080111 9.111243 10.010968 8.709546 9.670597 28 C 6.765952 9.305014 9.876742 9.180387 10.144142 29 C 6.299484 8.492416 8.675357 8.434117 9.383776 30 C 4.982982 7.359562 7.469768 7.048866 7.997768 31 C 8.196734 10.547362 11.127414 10.608475 11.571648 32 H 7.363196 6.709477 5.453152 4.593658 3.651266 33 H 7.417474 7.262332 2.767092 4.940253 4.603716 34 H 3.020727 2.591208 4.492818 2.425365 2.778139 35 H 6.284099 2.660958 4.490318 6.026020 6.335168 36 H 3.733031 5.617591 2.998137 3.325858 4.055232 37 H 2.445799 6.605162 8.070674 5.293648 6.157278 38 H 4.432135 8.173837 9.336519 7.230785 8.160573 39 H 6.776687 9.925330 11.032383 9.501240 10.452839 40 H 7.123161 8.896011 8.800164 9.049858 9.978373 41 H 4.920449 6.860704 6.531603 6.602167 7.519050 42 H 5.270046 6.508320 2.254723 3.352167 3.524776 43 H 4.698040 6.962086 3.828315 2.595777 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618609 6.149662 0.000000 10 N 15.666264 14.235549 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188465 14.596666 13 C 3.609621 2.432537 1.452941 4.917567 12.381820 14 C 4.478374 2.869660 2.437475 3.778644 11.382378 15 C 4.911104 3.727088 3.281299 3.577978 10.926703 16 C 5.526902 4.202065 4.193242 3.978348 11.036396 17 C 6.101097 5.144504 5.121498 4.764433 11.226647 18 C 6.363289 5.813703 5.491116 5.028822 11.068728 19 C 5.631728 5.336336 4.736900 4.990744 11.295112 20 C 4.746028 4.253389 3.528992 4.469236 11.370874 21 C 5.770483 4.327652 3.756836 2.409101 9.955488 22 C 7.078306 5.392303 5.045521 1.301668 8.877459 23 C 9.190101 7.256635 7.183282 2.307288 7.767122 24 C 9.293314 7.566137 7.257018 1.377054 6.865379 25 C 10.618519 8.979279 8.586958 2.459695 5.389598 26 C 11.799361 10.040439 9.745716 3.737188 4.831677 27 C 13.031618 11.342210 10.983321 4.876919 3.509229 28 C 13.201685 11.689220 11.194517 5.074806 2.595169 29 C 12.166362 10.800975 10.209806 4.230097 3.509806 30 C 10.840906 9.427541 8.869347 2.846600 4.832451 31 C 14.559070 13.095053 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554880 16.147050 33 H 2.151098 3.228110 2.128630 7.336015 14.520275 34 H 5.849484 4.196357 4.458591 4.074656 11.136881 35 H 7.392363 6.893769 6.575117 5.478578 10.800545 36 H 6.017953 4.873705 4.030629 2.576240 9.735525 37 H 10.051838 8.035415 8.076338 3.350232 7.729784 38 H 11.846198 9.955990 9.789003 4.091128 5.632956 39 H 13.942883 12.180176 11.882091 5.839033 3.491938 40 H 12.479343 11.273960 10.588511 4.862942 3.493083 41 H 10.062488 8.801843 8.150168 2.480941 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171353 43 H 4.155953 2.792351 2.085203 5.149375 12.511792 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612674 1.517839 0.000000 15 C 4.645777 4.114395 2.695700 1.577322 0.000000 16 C 5.022960 5.027882 3.891067 2.589664 1.476503 17 C 5.728835 5.713574 4.984848 3.826590 2.448515 18 C 6.293537 5.847188 5.306366 4.376055 2.812374 19 C 5.792014 4.945251 4.520711 3.905517 2.442019 20 C 4.865541 3.897021 3.187910 2.689654 1.467348 21 C 5.470437 4.785947 2.599132 1.467190 1.586449 22 C 6.606416 6.172041 3.887732 2.619482 2.679740 23 C 8.505372 8.404725 6.089230 4.792629 4.887778 24 C 8.791763 8.376045 6.050749 4.834722 4.713089 25 C 10.189205 9.647031 7.336388 6.189852 5.938086 26 C 11.279949 10.865293 8.500160 7.333228 7.179339 27 C 12.569600 12.058056 9.711141 8.584668 8.344891 28 C 12.872851 12.166367 9.906836 8.852485 8.463227 29 C 11.938298 11.099497 8.935598 7.939738 7.447977 30 C 10.575139 9.796217 7.606881 6.570269 6.118867 31 C 14.267922 13.502816 11.268891 10.247562 9.817236 32 H 1.080241 3.137399 4.463143 4.870780 5.412405 33 H 3.151307 1.079551 2.875807 4.062019 4.425228 34 H 5.110776 5.455510 4.160090 2.758290 2.217646 35 H 7.345395 6.894338 6.352765 5.386157 3.812805 36 H 5.942349 4.881280 2.756782 2.175372 2.211875 37 H 9.280263 9.329203 7.031034 5.733476 5.866053 38 H 11.216794 10.978761 8.584386 7.387162 7.378712 39 H 13.423849 12.994158 10.615818 9.476103 9.294747 40 H 12.359428 11.379103 9.330637 8.420095 7.826724 41 H 9.896114 8.990426 6.912948 5.949647 5.389234 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904367 3.175877 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644540 22 C 3.098164 4.146376 4.664841 4.599385 3.857611 23 C 4.748971 5.607804 6.339711 6.639385 6.124055 24 C 4.809502 5.543575 5.970545 6.148656 5.720025 25 C 6.041076 6.588714 6.823350 7.024953 6.759424 26 C 7.158748 7.707357 8.051281 8.348520 8.088243 27 C 8.344431 8.780546 8.989949 9.289339 9.132097 28 C 8.571625 8.888193 8.870591 9.091402 9.043266 29 C 7.673217 7.947933 7.781551 7.900381 7.884377 30 C 6.366698 6.747214 6.681342 6.777144 6.654810 31 C 9.926534 10.166080 10.062918 10.287604 10.314751 32 H 5.547829 6.175628 6.866445 6.523628 5.705717 33 H 5.513013 6.113616 6.001930 4.919472 3.920836 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715362 2.709102 37 H 5.579821 6.384009 7.202894 7.607924 7.135644 38 H 7.262718 7.902310 8.425696 8.775908 8.434514 39 H 9.230200 9.676625 9.956855 10.306505 10.140673 40 H 8.130334 8.300253 7.946920 7.990565 8.072236 41 H 5.773892 6.113812 5.893061 5.864563 5.763682 42 H 4.309113 5.251088 5.278642 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508345 1.400614 27 C 7.279646 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492860 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295528 7.319422 9.048563 9.453965 10.879266 33 H 5.003084 6.456272 8.792588 8.603294 9.779579 34 H 2.953566 3.063198 4.299889 4.663563 5.987676 35 H 4.923053 5.324882 6.754083 6.299623 6.963301 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288248 4.840325 2.737446 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953932 6.157759 5.889766 4.632820 3.404748 41 H 4.484925 3.744541 4.035299 2.679158 2.147676 42 H 2.758849 4.154231 6.485964 6.219217 7.372964 43 H 3.082866 4.119966 6.095544 6.159752 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454162 3.720397 32 H 11.912898 13.228057 13.598477 12.713154 11.340799 33 H 11.050932 12.175548 12.169834 11.034560 9.786454 34 H 6.960837 8.219530 8.620937 7.867485 6.542281 35 H 8.144876 8.962728 8.750792 7.671067 6.703814 36 H 6.255102 7.325347 7.327824 6.258791 4.971121 37 H 2.922567 4.252545 5.282359 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736016 9.783815 8.717419 7.449330 43 H 8.518329 9.747078 10.032128 9.150794 7.832875 31 32 33 34 35 31 C 0.000000 32 H 15.005953 0.000000 33 H 13.458588 4.166973 0.000000 34 H 10.007358 5.504134 6.080860 0.000000 35 H 9.852685 7.880550 6.996277 4.191200 0.000000 36 H 8.645956 6.865237 4.864264 3.963095 5.178132 37 H 6.621982 9.745319 9.770934 5.004970 7.557728 38 H 4.582941 11.781758 11.257406 6.905410 8.589092 39 H 2.675683 14.045635 13.147825 9.024875 9.916959 40 H 2.676306 13.175002 11.220782 8.448615 7.758245 41 H 4.595894 10.705869 8.914673 6.105235 5.945809 42 H 11.092668 5.195691 2.573310 4.785259 6.272274 43 H 11.397091 4.810915 3.530604 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591451 2.279724 0.000000 39 H 8.314095 4.705925 2.453799 0.000000 40 H 6.590616 6.321170 4.956566 4.303186 0.000000 41 H 4.194707 4.776293 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824397 10.690134 8.997651 43 H 3.227626 6.971424 8.519006 10.597368 9.609512 41 42 43 41 H 0.000000 42 H 6.657652 0.000000 43 H 7.235395 1.775806 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): 0.3258603 0.0643689 0.0619615 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 2863.8719885287 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 = 2863.8378405637 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000021 -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 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2212 207. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001373 -0.000000244 -0.000000142 2 9 -0.000000355 -0.000001692 0.000000001 3 9 -0.000001099 0.000001163 0.000000082 4 8 0.000001065 0.000000643 -0.000000057 5 1 0.000001209 0.000000744 -0.000000181 6 7 0.000000003 0.000001992 0.000000024 7 7 0.000000847 0.000001390 -0.000000076 8 7 0.000000364 0.000001817 0.000000003 9 7 0.000000059 -0.000000201 -0.000000121 10 7 -0.000000944 -0.000002003 0.000000041 11 6 0.000000728 0.000001631 -0.000000155 12 6 -0.000000281 0.000002133 -0.000000025 13 6 0.000000174 0.000001677 0.000000003 14 6 0.000000403 0.000001061 0.000000019 15 6 -0.000000445 0.000000099 -0.000000001 16 6 0.000000026 -0.000000464 0.000000006 17 6 -0.000000233 -0.000000938 0.000000107 18 6 -0.000001373 -0.000000905 0.000000129 19 6 -0.000001665 -0.000000003 0.000000115 20 6 -0.000000957 0.000000313 0.000000163 21 6 0.000000059 0.000000473 0.000000042 22 6 0.000000350 0.000000187 -0.000000014 23 6 0.000001107 -0.000000764 -0.000000110 24 6 0.000000578 -0.000000486 -0.000000061 25 6 0.000000148 -0.000000909 0.000000031 26 6 0.000000628 -0.000001236 -0.000000050 27 6 0.000000346 -0.000001643 -0.000000078 28 6 -0.000000389 -0.000001462 -0.000000021 29 6 -0.000000855 -0.000001024 -0.000000011 30 6 -0.000000581 -0.000000772 0.000000050 31 6 -0.000000841 -0.000001593 0.000000310 32 1 0.000001054 0.000001449 -0.000000090 33 1 -0.000000719 0.000002355 0.000000042 34 1 0.000000615 -0.000000541 -0.000000060 35 1 -0.000001584 -0.000001354 0.000000152 36 1 -0.000000391 0.000000884 -0.000000005 37 1 0.000001642 -0.000001082 -0.000000124 38 1 0.000001258 -0.000001274 -0.000000096 39 1 0.000000708 -0.000001789 -0.000000029 40 1 -0.000001481 -0.000001015 0.000000151 41 1 -0.000000943 -0.000000540 0.000000100 42 1 -0.000000291 0.000001890 0.000000011 43 1 0.000000684 0.000002032 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 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 0.000000194 RMS 0.000000039 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= -6.73D-11 DEPred=-1.33D-11 R= 5.06D+00 Trust test= 5.06D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.88278775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93794 0.06206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.749984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726923 5.241230 7.313454 2 9 0 -1.081508 8.017172 3.886890 3 9 0 3.942218 9.708333 4.065598 4 8 0 3.113877 5.632786 4.849596 5 1 0 3.282232 5.418405 3.910335 6 7 0 5.206604 7.486688 0.927447 7 7 0 4.349705 6.049024 2.434259 8 7 0 4.957414 7.084181 3.062055 9 7 0 2.067094 7.504720 8.473852 10 7 0 -0.540260 9.410982 15.373984 11 6 0 4.523249 6.339404 1.157384 12 6 0 5.457254 7.928547 2.149205 13 6 0 4.960819 7.154168 4.513305 14 6 0 3.562568 6.916588 5.053940 15 6 0 2.450198 8.030540 4.955520 16 6 0 1.092328 7.559623 4.617163 17 6 0 0.152961 8.435573 4.211294 18 6 0 0.395503 9.854163 4.353790 19 6 0 1.685205 10.264596 4.333232 20 6 0 2.693353 9.394641 4.472597 21 6 0 3.119371 7.537985 6.306971 22 6 0 2.338089 6.871794 7.369178 23 6 0 1.066691 5.465533 8.879424 24 6 0 1.345885 6.720254 9.346061 25 6 0 0.942435 7.281842 10.649988 26 6 0 0.409265 6.470509 11.659536 27 6 0 0.024187 7.012951 12.874877 28 6 0 0.174676 8.386435 13.099325 29 6 0 0.712863 9.206868 12.101866 30 6 0 1.092332 8.653140 10.889244 31 6 0 -0.220622 8.953025 14.357322 32 1 0 4.143921 5.700313 0.373423 33 1 0 5.982945 8.833414 2.414339 34 1 0 0.856072 6.508052 4.713147 35 1 0 -0.443289 10.491842 4.628096 36 1 0 3.765218 8.310269 6.711898 37 1 0 0.508580 4.673561 9.356815 38 1 0 0.301058 5.402519 11.506866 39 1 0 -0.386332 6.377536 13.651154 40 1 0 0.830071 10.270085 12.277896 41 1 0 1.509479 9.282297 10.112258 42 1 0 5.360583 8.120264 4.807246 43 1 0 5.603783 6.364146 4.909169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228239 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745877 5.079012 4.343175 0.978015 0.000000 6 N 7.611264 6.969941 4.047515 4.816608 4.108361 7 N 5.598040 5.956662 4.027141 2.744882 1.927687 8 N 5.648622 6.165988 2.987290 2.949657 2.510104 9 N 2.566249 5.587175 5.273016 4.211309 5.162844 10 N 9.354096 11.583997 12.168016 11.763938 12.726640 11 C 6.850009 6.455882 4.488318 4.014731 3.157072 12 C 6.914225 6.766299 3.022506 4.249005 3.759403 13 C 4.685962 6.135706 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905511 15 C 3.723336 3.689863 2.415175 2.490164 2.933929 16 C 3.612153 2.338420 3.611516 2.802390 3.143263 17 C 4.722773 1.343208 3.999952 4.126750 4.357318 18 C 5.640163 2.402934 3.561391 5.045335 5.310914 19 C 5.841033 3.592329 2.339906 4.874566 5.120049 20 C 5.123991 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871734 3.226645 2.398699 3.203593 22 C 1.742231 5.013169 4.640347 2.912951 3.868765 23 C 1.714200 6.004249 7.031566 4.523102 5.440835 24 C 2.542478 6.113655 6.599458 4.952431 5.915350 25 C 3.988983 7.097644 7.631562 6.409297 7.373599 26 C 4.704868 8.064031 8.979596 7.375092 8.331325 27 C 6.080110 9.111253 10.010966 8.709545 9.670597 28 C 6.765951 9.305015 9.876740 9.180387 10.144143 29 C 6.299484 8.492406 8.675355 8.434118 9.383778 30 C 4.982982 7.359551 7.469767 7.048866 7.997770 31 C 8.196734 10.547364 11.127412 10.608474 11.571649 32 H 7.363196 6.709500 5.453171 4.593656 3.651264 33 H 7.417468 7.262310 2.767076 4.940247 4.603709 34 H 3.020731 2.591208 4.492818 2.425365 2.778145 35 H 6.284099 2.660958 4.490318 6.026021 6.335176 36 H 3.733030 5.617591 2.998136 3.325857 4.055232 37 H 2.445800 6.605165 8.070674 5.293648 6.157279 38 H 4.432134 8.173857 9.336517 7.230782 8.160572 39 H 6.776687 9.925347 11.032381 9.501238 10.452839 40 H 7.123161 8.895995 8.800162 9.049859 9.978375 41 H 4.920448 6.860682 6.531601 6.602169 7.519053 42 H 5.270047 6.508319 2.254721 3.352167 3.524774 43 H 4.698039 6.962087 3.828315 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618614 6.149663 0.000000 10 N 15.666263 14.235554 13.682910 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596663 13 C 3.609621 2.432537 1.452941 4.917567 12.381818 14 C 4.478372 2.869665 2.437475 3.778643 11.382378 15 C 4.911102 3.727102 3.281301 3.577977 10.926704 16 C 5.526897 4.202081 4.193244 3.978347 11.036398 17 C 6.101094 5.144525 5.121502 4.764431 11.226648 18 C 6.363290 5.813725 5.491121 5.028818 11.068728 19 C 5.631732 5.336357 4.736907 4.990740 11.295112 20 C 4.746031 4.253408 3.528998 4.469233 11.370873 21 C 5.770481 4.327658 3.756836 2.409101 9.955488 22 C 7.078304 5.392307 5.045521 1.301667 8.877459 23 C 9.190097 7.256638 7.183281 2.307288 7.767122 24 C 9.293311 7.566141 7.257018 1.377054 6.865379 25 C 10.618517 8.979283 8.586958 2.459695 5.389598 26 C 11.799357 10.040440 9.745713 3.737187 4.831677 27 C 13.031615 11.342212 10.983318 4.876918 3.509229 28 C 13.201684 11.689225 11.194518 5.074807 2.595170 29 C 12.166362 10.800982 10.209809 4.230098 3.509806 30 C 10.840906 9.427548 8.869350 2.846602 4.832451 31 C 14.559069 13.095058 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147057 33 H 2.151098 3.228110 2.128630 7.336008 14.520269 34 H 5.849478 4.196369 4.458591 4.074657 11.136884 35 H 7.392365 6.893791 6.575123 5.478574 10.800545 36 H 6.017953 4.873710 4.030630 2.576241 9.735525 37 H 10.051834 8.035417 8.076337 3.350232 7.729783 38 H 11.846192 9.955988 9.788997 4.091125 5.632956 39 H 13.942879 12.180176 11.882087 5.839032 3.491939 40 H 12.479345 11.273969 10.588516 4.862943 3.493083 41 H 10.062490 8.801852 8.150174 2.480945 5.648341 42 H 3.934206 3.308017 2.069228 4.966886 12.171354 43 H 4.155955 2.792345 2.085203 5.149373 12.511788 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645785 4.114388 2.695700 1.577322 0.000000 16 C 5.022970 5.027872 3.891067 2.589664 1.476503 17 C 5.728849 5.713564 4.984848 3.826590 2.448514 18 C 6.293555 5.847180 5.306367 4.376055 2.812374 19 C 5.792032 4.945246 4.520712 3.905518 2.442020 20 C 4.865556 3.897016 3.187911 2.689655 1.467348 21 C 5.470440 4.785943 2.599131 1.467190 1.586450 22 C 6.606418 6.172037 3.887732 2.619482 2.679740 23 C 8.505371 8.404721 6.089229 4.792629 4.887778 24 C 8.791764 8.376041 6.050748 4.834722 4.713089 25 C 10.189207 9.647027 7.336387 6.189852 5.938086 26 C 11.279949 10.865287 8.500155 7.333226 7.179341 27 C 12.569601 12.058051 9.711136 8.584666 8.344893 28 C 12.872854 12.166364 9.906835 8.852485 8.463228 29 C 11.938303 11.099496 8.935601 7.939740 7.447976 30 C 10.575143 9.796216 7.606885 6.570270 6.118865 31 C 14.267926 13.502813 11.268890 10.247563 9.817237 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110781 5.455500 4.160090 2.758290 2.217646 35 H 7.345413 6.894330 6.352766 5.386157 3.812805 36 H 5.942352 4.881277 2.756781 2.175371 2.211875 37 H 9.280263 9.329199 7.031033 5.733477 5.866055 38 H 11.216792 10.978752 8.584377 7.387158 7.378715 39 H 13.423849 12.994151 10.615812 9.476101 9.294750 40 H 12.359434 11.379104 9.330643 8.420097 7.826721 41 H 9.896120 8.990427 6.912955 5.949650 5.389230 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644539 22 C 3.098164 4.146375 4.664839 4.599383 3.857609 23 C 4.748973 5.607805 6.339710 6.639384 6.124054 24 C 4.809502 5.543574 5.970542 6.148654 5.720023 25 C 6.041077 6.588713 6.823348 7.024950 6.759422 26 C 7.158754 7.707365 8.051287 8.348523 8.088244 27 C 8.344437 8.780553 8.989955 9.289342 9.132098 28 C 8.571626 8.888193 8.870590 9.091400 9.043265 29 C 7.673213 7.947925 7.781541 7.900374 7.884373 30 C 6.366693 6.747204 6.681331 6.777136 6.654806 31 C 9.926536 10.166082 10.062918 10.287603 10.314750 32 H 5.547845 6.175651 6.866471 6.523653 5.705737 33 H 5.512995 6.113595 6.001909 4.919452 3.920818 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709101 37 H 5.579823 6.384011 7.202894 7.607924 7.135645 38 H 7.262728 7.902324 8.425707 8.775914 8.434516 39 H 9.230209 9.676637 9.956865 10.306511 10.140675 40 H 8.130327 8.300240 7.946905 7.990555 8.072231 41 H 5.773880 6.113793 5.893040 5.864549 5.763675 42 H 4.309112 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295533 7.319425 9.048564 9.453968 10.879270 33 H 5.003077 6.456265 8.792582 8.603287 9.779572 34 H 2.953567 3.063198 4.299892 4.663564 5.987678 35 H 4.923052 5.324880 6.754082 6.299620 6.963298 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632820 3.404748 41 H 4.484929 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154232 6.485964 6.219217 7.372965 43 H 3.082864 4.119965 6.095542 6.159750 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598482 12.713161 11.340805 33 H 11.050923 12.175539 12.169827 11.034556 9.786450 34 H 6.960845 8.219537 8.620939 7.867482 6.542277 35 H 8.144883 8.962735 8.750791 7.671055 6.703800 36 H 6.255098 7.325344 7.327824 6.258795 4.971126 37 H 2.922569 4.252546 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736012 9.783815 8.717424 7.449336 43 H 8.518320 9.747069 10.032124 9.150796 7.832878 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007361 5.504144 6.080843 0.000000 35 H 9.852684 7.880577 6.996256 4.191200 0.000000 36 H 8.645957 6.865242 4.864258 3.963095 5.178130 37 H 6.621981 9.745320 9.770928 5.004974 7.557728 38 H 4.582941 11.781758 11.257394 6.905423 8.589106 39 H 2.675684 14.045638 13.147815 9.024886 9.916972 40 H 2.676306 13.175010 11.220780 8.448609 7.758226 41 H 4.595894 10.705877 8.914671 6.105225 5.945783 42 H 11.092668 5.195692 2.573310 4.785258 6.272273 43 H 11.397087 4.810910 3.530612 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591444 2.279729 0.000000 39 H 8.314090 4.705926 2.453800 0.000000 40 H 6.590622 6.321167 4.956566 4.303187 0.000000 41 H 4.194716 4.776290 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824388 10.690128 8.997660 43 H 3.227622 6.971422 8.518992 10.597356 9.609518 41 42 43 41 H 0.000000 42 H 6.657662 0.000000 43 H 7.235404 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8717612111 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 = 2863.8376132527 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000021 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 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2245 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1700 218. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001255 -0.000000296 -0.000000097 2 9 -0.000000151 -0.000001635 0.000000059 3 9 -0.000001137 0.000001170 0.000000080 4 8 0.000001099 0.000000612 -0.000000147 5 1 0.000001204 0.000000816 -0.000000059 6 7 0.000000105 0.000002025 0.000000025 7 7 0.000000778 0.000001494 -0.000000117 8 7 0.000000245 0.000001760 -0.000000078 9 7 0.000000031 -0.000000086 0.000000097 10 7 -0.000000985 -0.000001972 0.000000063 11 6 0.000000639 0.000001610 -0.000000017 12 6 -0.000000153 0.000002082 -0.000000018 13 6 0.000000285 0.000001691 -0.000000054 14 6 0.000000362 0.000000760 -0.000000093 15 6 -0.000000123 0.000000307 0.000000118 16 6 -0.000000004 -0.000000506 -0.000000005 17 6 -0.000000714 -0.000001041 -0.000000011 18 6 -0.000001121 -0.000000718 0.000000120 19 6 -0.000001420 -0.000000365 0.000000164 20 6 -0.000001243 0.000000604 0.000000024 21 6 0.000000002 0.000000671 -0.000000081 22 6 0.000000435 -0.000000005 -0.000000024 23 6 0.000001267 -0.000000674 -0.000000089 24 6 0.000000436 -0.000000672 -0.000000058 25 6 0.000000212 -0.000000872 -0.000000035 26 6 0.000000637 -0.000001204 -0.000000084 27 6 0.000000319 -0.000001527 -0.000000038 28 6 -0.000000415 -0.000001469 -0.000000002 29 6 -0.000000848 -0.000001077 0.000000095 30 6 -0.000000556 -0.000000859 0.000000051 31 6 -0.000000774 -0.000001666 0.000000201 32 1 0.000001006 0.000001449 -0.000000118 33 1 -0.000000693 0.000002364 0.000000059 34 1 0.000000583 -0.000000695 -0.000000041 35 1 -0.000001674 -0.000001345 0.000000166 36 1 -0.000000403 0.000000939 0.000000067 37 1 0.000001658 -0.000001022 -0.000000170 38 1 0.000001197 -0.000001276 -0.000000120 39 1 0.000000661 -0.000001764 -0.000000059 40 1 -0.000001464 -0.000001018 0.000000167 41 1 -0.000000913 -0.000000534 0.000000098 42 1 -0.000000304 0.000001921 0.000000026 43 1 0.000000678 0.000002022 -0.000000065 ------------------------------------------------------------------- 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 0.000000200 RMS 0.000000050 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= 3.46D-11 DEPred=-4.75D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.46564514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 0.00000 0.00000 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D60 -2.57334 -0.00000 0.00000 -0.00000 -0.00000 -2.57335 D61 2.28090 -0.00000 0.00000 0.00000 0.00000 2.28091 D62 -0.05633 -0.00000 0.00000 0.00000 0.00000 -0.05632 D63 3.12892 -0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 -0.00000 0.00000 -0.00000 -0.00000 -0.24744 D75 -0.05160 -0.00000 0.00000 -0.00003 -0.00003 -0.05164 D76 3.07313 0.00000 0.00000 -0.00003 -0.00003 3.07311 D77 1.28488 -0.00000 0.00000 -0.00003 -0.00003 1.28485 D78 -1.87356 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.578726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726904 5.241242 7.313450 2 9 0 -1.081512 8.017102 3.886838 3 9 0 3.942186 9.708337 4.065583 4 8 0 3.113895 5.632787 4.849612 5 1 0 3.282245 5.418407 3.910350 6 7 0 5.206632 7.486704 0.927461 7 7 0 4.349701 6.049053 2.434269 8 7 0 4.957421 7.084201 3.062068 9 7 0 2.067089 7.504726 8.473857 10 7 0 -0.540215 9.410977 15.374011 11 6 0 4.523257 6.339430 1.157394 12 6 0 5.457279 7.928559 2.149221 13 6 0 4.960819 7.154190 4.513319 14 6 0 3.562568 6.916597 5.053946 15 6 0 2.450182 8.030531 4.955508 16 6 0 1.092322 7.559591 4.617140 17 6 0 0.152946 8.435523 4.211252 18 6 0 0.395467 9.854118 4.353737 19 6 0 1.685163 10.264569 4.333189 20 6 0 2.693323 9.394631 4.472573 21 6 0 3.119351 7.538000 6.306968 22 6 0 2.338076 6.871805 7.369178 23 6 0 1.066679 5.465542 8.879423 24 6 0 1.345879 6.720260 9.346065 25 6 0 0.942439 7.281845 10.649997 26 6 0 0.409197 6.470525 11.659516 27 6 0 0.024129 7.012965 12.874862 28 6 0 0.174702 8.386435 13.099343 29 6 0 0.712961 9.206854 12.101912 30 6 0 1.092418 8.653128 10.889285 31 6 0 -0.220585 8.953023 14.357345 32 1 0 4.143924 5.700345 0.373431 33 1 0 5.982982 8.833419 2.414358 34 1 0 0.856079 6.508018 4.713132 35 1 0 -0.443337 10.491789 4.628028 36 1 0 3.765183 8.310297 6.711894 37 1 0 0.508570 4.673567 9.356814 38 1 0 0.300919 5.402546 11.506821 39 1 0 -0.386448 6.377559 13.651116 40 1 0 0.830233 10.270060 12.277968 41 1 0 1.509619 9.282276 10.112321 42 1 0 5.360572 8.120290 4.807260 43 1 0 5.603788 6.364175 4.909187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228218 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854391 4.920705 4.232124 0.000000 5 H 3.745873 5.078990 4.343169 0.978015 0.000000 6 N 7.611271 6.969934 4.047503 4.816619 4.108374 7 N 5.598038 5.956613 4.027109 2.744882 1.927690 8 N 5.648626 6.165976 2.987278 2.949661 2.510112 9 N 2.566248 5.587214 5.273023 4.211308 5.162841 10 N 9.354098 11.584085 12.168027 11.763937 12.726639 11 C 6.850009 6.455841 4.488289 4.014737 3.157080 12 C 6.914234 6.766310 3.022508 4.249015 3.759417 13 C 4.685969 6.135703 2.785991 2.416378 2.488799 14 C 3.358844 4.913322 2.985764 1.375219 1.905510 15 C 3.723326 3.689864 2.415176 2.490162 2.933918 16 C 3.612136 2.338420 3.611516 2.802388 3.143245 17 C 4.722754 1.343208 3.999952 4.126749 4.357297 18 C 5.640146 2.402934 3.561390 5.045333 5.310896 19 C 5.841019 3.592329 2.339906 4.874564 5.120033 20 C 5.123981 4.060794 1.350449 3.804012 4.058729 21 C 2.868276 4.871736 3.226643 2.398699 3.203590 22 C 1.742231 5.013181 4.640348 2.912950 3.868762 23 C 1.714200 6.004256 7.031565 4.523102 5.440832 24 C 2.542478 6.113688 6.599462 4.952430 5.915347 25 C 3.988983 7.097696 7.631569 6.409296 7.373597 26 C 4.704868 8.064034 8.979603 7.375093 8.331323 27 C 6.080111 9.111274 10.010974 8.709546 9.670596 28 C 6.765953 9.305091 9.876750 9.180386 10.144142 29 C 6.299486 8.492531 8.675366 8.434115 9.383776 30 C 4.982984 7.359671 7.469776 7.048864 7.997768 31 C 8.196737 10.547448 11.127423 10.608474 11.571648 32 H 7.363194 6.709439 5.453135 4.593660 3.651270 33 H 7.417481 7.262344 2.767105 4.940259 4.603724 34 H 3.020713 2.591208 4.492818 2.425364 2.778127 35 H 6.284081 2.660959 4.490318 6.026019 6.335158 36 H 3.733035 5.617593 2.998134 3.325858 4.055232 37 H 2.445798 6.605166 8.070672 5.293646 6.157275 38 H 4.432134 8.173809 9.336524 7.230787 8.160572 39 H 6.776687 9.925338 11.032388 9.501240 10.452837 40 H 7.123164 8.896159 8.800173 9.049855 9.978373 41 H 4.920452 6.860850 6.531612 6.602165 7.519051 42 H 5.270052 6.508323 2.254727 3.352167 3.524778 43 H 4.698051 6.962083 3.828316 2.595774 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618605 6.149660 0.000000 10 N 15.666265 14.235545 13.682902 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805210 15.400823 12 C 1.323162 2.200120 1.340183 7.188466 14.596663 13 C 3.609621 2.432538 1.452941 4.917562 12.381805 14 C 4.478375 2.869655 2.437475 3.778643 11.382376 15 C 4.911102 3.727073 3.281296 3.577990 10.926724 16 C 5.526897 4.202044 4.193237 3.978372 11.036443 17 C 6.101088 5.144478 5.121490 4.764465 11.226717 18 C 6.363279 5.813677 5.491108 5.028852 11.068799 19 C 5.631718 5.336312 4.736892 4.990765 11.295162 20 C 4.746021 4.253370 3.528986 4.469249 11.370901 21 C 5.770482 4.327647 3.756835 2.409101 9.955487 22 C 7.078307 5.392299 5.045520 1.301667 8.877460 23 C 9.190104 7.256634 7.183283 2.307288 7.767125 24 C 9.293316 7.566134 7.257017 1.377054 6.865380 25 C 10.618521 8.979276 8.586955 2.459694 5.389599 26 C 11.799365 10.040439 9.745720 3.737192 4.831678 27 C 13.031621 11.342208 10.983322 4.876921 3.509229 28 C 13.201687 11.689216 11.194512 5.074806 2.595170 29 C 12.166361 10.800968 10.209793 4.230093 3.509807 30 C 10.840905 9.427534 8.869335 2.846595 4.832452 31 C 14.559071 13.095049 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554878 16.147053 33 H 2.151098 3.228110 2.128630 7.336019 14.520271 34 H 5.849482 4.196339 4.458587 4.074680 11.136927 35 H 7.392353 6.893743 6.575110 5.478611 10.800634 36 H 6.017952 4.873701 4.030629 2.576234 9.735513 37 H 10.051841 8.035414 8.076339 3.350232 7.729790 38 H 11.846205 9.955994 9.789015 4.091136 5.632955 39 H 13.942888 12.180176 11.882096 5.839037 3.491939 40 H 12.479340 11.273950 10.588492 4.862935 3.493084 41 H 10.062486 8.801834 8.150149 2.480931 5.648341 42 H 3.934205 3.308016 2.069228 4.966878 12.171334 43 H 4.155952 2.792357 2.085204 5.149366 12.511767 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054524 3.612676 1.517839 0.000000 15 C 4.645765 4.114399 2.695701 1.577321 0.000000 16 C 5.022943 5.027884 3.891066 2.589664 1.476503 17 C 5.728810 5.713574 4.984847 3.826590 2.448515 18 C 6.293512 5.847188 5.306366 4.376055 2.812375 19 C 5.791991 4.945252 4.520710 3.905516 2.442019 20 C 4.865524 3.897022 3.187911 2.689653 1.467349 21 C 5.470433 4.785949 2.599133 1.467190 1.586449 22 C 6.606414 6.172043 3.887731 2.619482 2.679743 23 C 8.505372 8.404728 6.089230 4.792629 4.887777 24 C 8.791763 8.376047 6.050745 4.834722 4.713097 25 C 10.189205 9.647031 7.336381 6.189851 5.938099 26 C 11.279949 10.865299 8.500165 7.333232 7.179343 27 C 12.569600 12.058060 9.711141 8.584670 8.344899 28 C 12.872851 12.166365 9.906824 8.852483 8.463245 29 C 11.938298 11.099489 8.935574 7.939733 7.448004 30 C 10.575138 9.796210 7.606858 6.570263 6.118894 31 C 14.267923 13.502813 11.268878 10.247561 9.817257 32 H 1.080241 3.137399 4.463143 4.870777 5.412389 33 H 3.151307 1.079551 2.875807 4.062024 4.425240 34 H 5.110762 5.455513 4.160090 2.758291 2.217646 35 H 7.345369 6.894339 6.352765 5.386156 3.812805 36 H 5.942345 4.881281 2.756785 2.175372 2.211875 37 H 9.280264 9.329206 7.031035 5.733476 5.866051 38 H 11.216797 10.978774 8.584404 7.387171 7.378709 39 H 13.423850 12.994166 10.615826 9.476107 9.294750 40 H 12.359427 11.379090 9.330603 8.420086 7.826758 41 H 9.896114 8.990413 6.912912 5.949638 5.389271 42 H 4.146575 2.666699 1.086073 2.177740 2.915545 43 H 3.904370 3.175874 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389134 1.353590 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644539 22 C 3.098172 4.146385 4.664849 4.599389 3.857613 23 C 4.748975 5.607809 6.339714 6.639385 6.124055 24 C 4.809522 5.543602 5.970569 6.148672 5.720034 25 C 6.041106 6.588756 6.823391 7.024980 6.759440 26 C 7.158756 7.707369 8.051293 8.348529 8.088250 27 C 8.344448 8.780570 8.989974 9.289357 9.132108 28 C 8.571666 8.888254 8.870652 9.091443 9.043289 29 C 7.673279 7.948024 7.781644 7.900443 7.884410 30 C 6.366760 6.747303 6.681431 6.777204 6.654842 31 C 9.926579 10.166147 10.062985 10.287650 10.314776 32 H 5.547805 6.175595 6.866411 6.523597 5.705695 33 H 5.513025 6.113629 6.001945 4.919486 3.920850 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477893 4.395128 4.393094 3.715360 2.709100 37 H 5.579822 6.384011 7.202894 7.607922 7.135643 38 H 7.262704 7.902290 8.425678 8.775899 8.434512 39 H 9.230205 9.676632 9.956863 10.306512 10.140679 40 H 8.130413 8.300370 7.947041 7.990648 8.072278 41 H 5.773976 6.113933 5.893186 5.864647 5.763726 42 H 4.309117 5.251091 5.278646 4.281507 2.974924 43 H 4.676285 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093784 4.721080 3.028397 2.508346 1.400614 27 C 7.279649 5.973845 4.409644 3.779565 2.421904 28 C 7.451654 6.309443 5.209123 4.270233 2.794430 29 C 6.492854 5.521976 4.950451 3.765426 2.422061 30 C 5.133185 4.137140 3.768410 2.486313 1.400061 31 C 8.829837 7.727399 6.620211 5.705434 4.229645 32 H 6.295522 7.319418 9.048562 9.453964 10.879267 33 H 5.003090 6.456277 8.792594 8.603297 9.779580 34 H 2.953570 3.063207 4.299894 4.663584 5.987706 35 H 4.923053 5.324890 6.754085 6.299651 6.963349 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211369 2.943412 38 H 6.288258 4.840332 2.737439 2.738098 2.162744 39 H 8.220325 6.865133 5.070740 4.653156 3.404466 40 H 6.953923 6.157754 5.889771 4.632821 3.404748 41 H 4.484913 3.744535 4.035306 2.679158 2.147676 42 H 2.758851 4.154229 6.485963 6.219211 7.372954 43 H 3.082870 4.119966 6.095546 6.159746 7.451657 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912896 13.228056 13.598479 12.713158 11.340802 33 H 11.050941 12.175555 12.169832 11.034550 9.786445 34 H 6.960845 8.219547 8.620978 7.867545 6.542340 35 H 8.144889 8.962757 8.750867 7.671182 6.703922 36 H 6.255108 7.325348 7.327814 6.258767 4.971096 37 H 2.922562 4.252543 5.282364 5.303586 4.304213 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613435 9.736015 9.783798 8.717388 7.449300 43 H 8.518336 9.747077 10.032107 9.150755 7.832837 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007402 5.504113 6.080870 0.000000 35 H 9.852768 7.880513 6.996292 4.191200 0.000000 36 H 8.645945 6.865232 4.864268 3.963098 5.178132 37 H 6.621987 9.745319 9.770939 5.004973 7.557728 38 H 4.582941 11.781754 11.257425 6.905395 8.589069 39 H 2.675684 14.045633 13.147837 9.024879 9.916967 40 H 2.676307 13.175008 11.220764 8.448690 7.758397 41 H 4.595894 10.705875 8.914656 6.105314 5.945960 42 H 11.092650 5.195691 2.573311 4.785262 6.272279 43 H 11.397068 4.810920 3.530598 4.753931 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591469 2.279705 0.000000 39 H 8.314103 4.705919 2.453798 0.000000 40 H 6.590582 6.321181 4.956565 4.303187 0.000000 41 H 4.194665 4.776304 4.296265 4.955352 2.475340 42 H 2.491786 7.491345 8.824417 10.690142 8.997608 43 H 3.227633 6.971426 8.519033 10.597378 9.609459 41 42 43 41 H 0.000000 42 H 6.657606 0.000000 43 H 7.235340 1.775806 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): 0.3258595 0.0643687 0.0619616 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 2863.8714308361 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 = 2863.8372828827 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000049 -0.000043 0.000027 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 3.11D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001357 -0.000000325 -0.000000133 2 9 -0.000000322 -0.000001699 -0.000000002 3 9 -0.000001179 0.000001079 0.000000112 4 8 0.000001153 0.000000649 -0.000000124 5 1 0.000001225 0.000000835 -0.000000062 6 7 0.000000000 0.000002176 -0.000000144 7 7 0.000000834 0.000001284 -0.000000019 8 7 0.000000286 0.000001762 -0.000000149 9 7 0.000000056 -0.000000162 -0.000000060 10 7 -0.000001033 -0.000001875 0.000000157 11 6 0.000000776 0.000001637 0.000000124 12 6 -0.000000233 0.000002052 -0.000000057 13 6 0.000000126 0.000001761 -0.000000017 14 6 0.000000117 0.000000739 -0.000000042 15 6 -0.000000145 0.000000468 -0.000000196 16 6 -0.000000061 -0.000000424 0.000000044 17 6 -0.000000313 -0.000000971 0.000000129 18 6 -0.000001383 -0.000000944 0.000000123 19 6 -0.000001616 0.000000099 0.000000070 20 6 -0.000000994 0.000000202 0.000000280 21 6 0.000000269 0.000000382 0.000000143 22 6 0.000000261 0.000000219 -0.000000062 23 6 0.000001153 -0.000000776 -0.000000169 24 6 0.000000558 -0.000000477 -0.000000050 25 6 0.000000121 -0.000000860 0.000000016 26 6 0.000000651 -0.000001292 -0.000000062 27 6 0.000000302 -0.000001465 0.000000095 28 6 -0.000000425 -0.000001440 -0.000000028 29 6 -0.000000902 -0.000000999 0.000000100 30 6 -0.000000610 -0.000000793 0.000000069 31 6 -0.000000648 -0.000001881 -0.000000006 32 1 0.000001081 0.000001467 -0.000000057 33 1 -0.000000718 0.000002357 0.000000057 34 1 0.000000634 -0.000000547 -0.000000078 35 1 -0.000001586 -0.000001358 0.000000167 36 1 -0.000000374 0.000000831 -0.000000024 37 1 0.000001628 -0.000001060 -0.000000130 38 1 0.000001301 -0.000001269 -0.000000079 39 1 0.000000750 -0.000001781 -0.000000068 40 1 -0.000001506 -0.000001053 0.000000118 41 1 -0.000000962 -0.000000529 0.000000095 42 1 -0.000000306 0.000001909 0.000000007 43 1 0.000000680 0.000002073 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 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 0.000000209 RMS 0.000000061 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= 2.77D-11 DEPred=-3.58D-11 R=-7.75D-01 Trust test=-7.75D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.96055721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47329 0.52671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.173617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241235 7.313452 2 9 0 -1.081511 8.017140 3.886870 3 9 0 3.942202 9.708335 4.065589 4 8 0 3.113886 5.632786 4.849603 5 1 0 3.282238 5.418407 3.910341 6 7 0 5.206619 7.486694 0.927453 7 7 0 4.349701 6.049039 2.434263 8 7 0 4.957417 7.084190 3.062061 9 7 0 2.067092 7.504723 8.473854 10 7 0 -0.540240 9.410980 15.373995 11 6 0 4.523252 6.339416 1.157388 12 6 0 5.457268 7.928551 2.149211 13 6 0 4.960819 7.154179 4.513311 14 6 0 3.562568 6.916592 5.053942 15 6 0 2.450191 8.030536 4.955514 16 6 0 1.092325 7.559609 4.617154 17 6 0 0.152953 8.435550 4.211277 18 6 0 0.395486 9.854142 4.353769 19 6 0 1.685185 10.264583 4.333214 20 6 0 2.693339 9.394636 4.472586 21 6 0 3.119362 7.537992 6.306970 22 6 0 2.338083 6.871799 7.369178 23 6 0 1.066686 5.465537 8.879424 24 6 0 1.345882 6.720256 9.346062 25 6 0 0.942437 7.281843 10.649991 26 6 0 0.409233 6.470516 11.659526 27 6 0 0.024159 7.012957 12.874870 28 6 0 0.174687 8.386435 13.099332 29 6 0 0.712908 9.206862 12.101887 30 6 0 1.092372 8.653134 10.889262 31 6 0 -0.220606 8.953025 14.357332 32 1 0 4.143921 5.700329 0.373427 33 1 0 5.982967 8.833413 2.414347 34 1 0 0.856076 6.508036 4.713141 35 1 0 -0.443312 10.491817 4.628069 36 1 0 3.765203 8.310281 6.711896 37 1 0 0.508577 4.673563 9.356815 38 1 0 0.300993 5.402531 11.506845 39 1 0 -0.386387 6.377547 13.651135 40 1 0 0.830146 10.270074 12.277929 41 1 0 1.509544 9.282287 10.112287 42 1 0 5.360577 8.120277 4.807252 43 1 0 5.603786 6.364161 4.909177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228228 0.000000 3 F 5.950722 5.303750 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745875 5.079002 4.343171 0.978015 0.000000 6 N 7.611269 6.969943 4.047510 4.816614 4.108367 7 N 5.598038 5.956639 4.027124 2.744881 1.927688 8 N 5.648624 6.165984 2.987284 2.949659 2.510108 9 N 2.566248 5.587190 5.273021 4.211309 5.162843 10 N 9.354097 11.584032 12.168022 11.763937 12.726639 11 C 6.850009 6.455865 4.488303 4.014734 3.157075 12 C 6.914230 6.766309 3.022509 4.249011 3.759410 13 C 4.685965 6.135705 2.785991 2.416379 2.488797 14 C 3.358843 4.913322 2.985765 1.375219 1.905510 15 C 3.723332 3.689864 2.415176 2.490163 2.933924 16 C 3.612145 2.338420 3.611516 2.802390 3.143254 17 C 4.722764 1.343208 3.999952 4.126750 4.357308 18 C 5.640155 2.402934 3.561391 5.045334 5.310905 19 C 5.841026 3.592329 2.339906 4.874565 5.120041 20 C 5.123987 4.060794 1.350449 3.804013 4.058734 21 C 2.868276 4.871735 3.226645 2.398699 3.203591 22 C 1.742231 5.013173 4.640349 2.912951 3.868763 23 C 1.714200 6.004250 7.031567 4.523102 5.440833 24 C 2.542478 6.113667 6.599461 4.952431 5.915349 25 C 3.988983 7.097664 7.631567 6.409297 7.373598 26 C 4.704868 8.064028 8.979600 7.375093 8.331324 27 C 6.080111 9.111258 10.010971 8.709546 9.670597 28 C 6.765952 9.305046 9.876746 9.180387 10.144142 29 C 6.299485 8.492460 8.675362 8.434117 9.383777 30 C 4.982983 7.359603 7.469772 7.048865 7.997769 31 C 8.196735 10.547398 11.127419 10.608474 11.571649 32 H 7.363195 6.709474 5.453152 4.593658 3.651266 33 H 7.417476 7.262332 2.767094 4.940254 4.603716 34 H 3.020723 2.591208 4.492818 2.425365 2.778137 35 H 6.284090 2.660959 4.490318 6.026020 6.335168 36 H 3.733032 5.617592 2.998137 3.325858 4.055232 37 H 2.445799 6.605163 8.070674 5.293647 6.157277 38 H 4.432134 8.173830 9.336521 7.230785 8.160572 39 H 6.776687 9.925338 11.032386 9.501239 10.452838 40 H 7.123162 8.896067 8.800169 9.049858 9.978374 41 H 4.920450 6.860756 6.531608 6.602167 7.519052 42 H 5.270049 6.508320 2.254723 3.352167 3.524776 43 H 4.698044 6.962086 3.828316 2.595777 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618609 6.149662 0.000000 10 N 15.666265 14.235549 13.682906 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400824 12 C 1.323162 2.200120 1.340183 7.188465 14.596665 13 C 3.609621 2.432537 1.452941 4.917564 12.381812 14 C 4.478374 2.869660 2.437475 3.778643 11.382377 15 C 4.911104 3.727087 3.281299 3.577983 10.926713 16 C 5.526900 4.202063 4.193242 3.978357 11.036417 17 C 6.101096 5.144503 5.121498 4.764444 11.226676 18 C 6.363290 5.813702 5.491116 5.028831 11.068757 19 C 5.631729 5.336335 4.736901 4.990750 11.295133 20 C 4.746029 4.253389 3.528993 4.469240 11.370885 21 C 5.770483 4.327652 3.756836 2.409101 9.955488 22 C 7.078306 5.392303 5.045521 1.301668 8.877460 23 C 9.190101 7.256635 7.183282 2.307288 7.767123 24 C 9.293315 7.566137 7.257018 1.377054 6.865379 25 C 10.618520 8.979279 8.586957 2.459695 5.389598 26 C 11.799362 10.040439 9.745717 3.737190 4.831678 27 C 13.031619 11.342210 10.983321 4.876919 3.509229 28 C 13.201687 11.689220 11.194515 5.074806 2.595170 29 C 12.166363 10.800975 10.209802 4.230096 3.509806 30 C 10.840907 9.427540 8.869343 2.846599 4.832451 31 C 14.559071 13.095053 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147054 33 H 2.151098 3.228110 2.128630 7.336016 14.520272 34 H 5.849482 4.196354 4.458590 4.074666 11.136902 35 H 7.392364 6.893768 6.575118 5.478588 10.800581 36 H 6.017954 4.873705 4.030630 2.576238 9.735520 37 H 10.051838 8.035415 8.076338 3.350232 7.729787 38 H 11.846199 9.955990 9.789006 4.091130 5.632956 39 H 13.942884 12.180175 11.882091 5.839035 3.491939 40 H 12.479344 11.273959 10.588505 4.862940 3.493083 41 H 10.062490 8.801843 8.150162 2.480938 5.648341 42 H 3.934205 3.308017 2.069228 4.966883 12.171345 43 H 4.155953 2.792352 2.085203 5.149370 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612674 1.517839 0.000000 15 C 4.645776 4.114396 2.695700 1.577322 0.000000 16 C 5.022958 5.027881 3.891067 2.589664 1.476503 17 C 5.728833 5.713574 4.984848 3.826590 2.448515 18 C 6.293537 5.847189 5.306366 4.376055 2.812374 19 C 5.792014 4.945253 4.520711 3.905517 2.442019 20 C 4.865541 3.897022 3.187911 2.689654 1.467348 21 C 5.470437 4.785948 2.599132 1.467190 1.586449 22 C 6.606416 6.172041 3.887732 2.619482 2.679741 23 C 8.505371 8.404725 6.089230 4.792629 4.887778 24 C 8.791763 8.376045 6.050747 4.834722 4.713092 25 C 10.189206 9.647030 7.336385 6.189851 5.938092 26 C 11.279949 10.865294 8.500160 7.333229 7.179342 27 C 12.569601 12.058057 9.711139 8.584668 8.344896 28 C 12.872853 12.166366 9.906830 8.852484 8.463235 29 C 11.938300 11.099495 8.935588 7.939737 7.447988 30 C 10.575141 9.796215 7.606872 6.570267 6.118878 31 C 14.267924 13.502815 11.268885 10.247562 9.817246 32 H 1.080241 3.137399 4.463143 4.870780 5.412404 33 H 3.151307 1.079551 2.875807 4.062019 4.425229 34 H 5.110773 5.455509 4.160090 2.758290 2.217646 35 H 7.345394 6.894339 6.352765 5.386156 3.812805 36 H 5.942349 4.881280 2.756782 2.175372 2.211875 37 H 9.280263 9.329204 7.031034 5.733476 5.866053 38 H 11.216794 10.978764 8.584390 7.387164 7.378712 39 H 13.423849 12.994159 10.615819 9.476104 9.294750 40 H 12.359431 11.379099 9.330624 8.420092 7.826738 41 H 9.896117 8.990423 6.912935 5.949645 5.389248 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904367 3.175877 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741272 4.074193 3.658808 2.644539 22 C 3.098167 4.146378 4.664842 4.599385 3.857611 23 C 4.748973 5.607805 6.339710 6.639383 6.124054 24 C 4.809510 5.543585 5.970552 6.148661 5.720028 25 C 6.041089 6.588730 6.823364 7.024962 6.759430 26 C 7.158753 7.707363 8.051286 8.348524 8.088246 27 C 8.344440 8.780557 8.989960 9.289347 9.132102 28 C 8.571643 8.888217 8.870615 9.091418 9.043275 29 C 7.673241 7.947968 7.781585 7.900404 7.884390 30 C 6.366722 6.747247 6.681373 6.777165 6.654822 31 C 9.926554 10.166108 10.062945 10.287622 10.314761 32 H 5.547827 6.175626 6.866444 6.523627 5.705717 33 H 5.513013 6.113617 6.001932 4.919474 3.920838 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715360 2.709101 37 H 5.579822 6.384009 7.202893 7.607922 7.135644 38 H 7.262715 7.902305 8.425691 8.775905 8.434513 39 H 9.230205 9.676631 9.956860 10.306509 10.140676 40 H 8.130365 8.300297 7.946964 7.990596 8.072252 41 H 5.773923 6.113855 5.893104 5.864592 5.763699 42 H 4.309114 5.251088 5.278642 4.281503 2.974920 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270233 2.794429 29 C 6.492859 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295527 7.319422 9.048563 9.453966 10.879268 33 H 5.003085 6.456273 8.792589 8.603294 9.779578 34 H 2.953568 3.063201 4.299892 4.663572 5.987689 35 H 4.923052 5.324883 6.754081 6.299631 6.963317 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288251 4.840327 2.737444 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953929 6.157758 5.889768 4.632821 3.404748 41 H 4.484921 3.744539 4.035302 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219215 7.372960 43 H 3.082866 4.119965 6.095544 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912898 13.228058 13.598480 12.713159 11.340803 33 H 11.050934 12.175549 12.169832 11.034555 9.786450 34 H 6.960843 8.219540 8.620955 7.867510 6.542305 35 H 8.144881 8.962741 8.750821 7.671109 6.703852 36 H 6.255103 7.325346 7.327820 6.258782 4.971113 37 H 2.922566 4.252545 5.282361 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736014 9.783808 8.717407 7.449320 43 H 8.518328 9.747073 10.032116 9.150777 7.832859 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007379 5.504130 6.080859 0.000000 35 H 9.852718 7.880549 6.996280 4.191200 0.000000 36 H 8.645952 6.865237 4.864265 3.963096 5.178130 37 H 6.621984 9.745319 9.770934 5.004973 7.557725 38 H 4.582941 11.781756 11.257411 6.905408 8.589085 39 H 2.675684 14.045635 13.147827 9.024881 9.916965 40 H 2.676306 13.175008 11.220776 8.448645 7.758300 41 H 4.595894 10.705875 8.914667 6.105265 5.945861 42 H 11.092660 5.195691 2.573310 4.785260 6.272275 43 H 11.397078 4.810915 3.530604 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591456 2.279718 0.000000 39 H 8.314097 4.705923 2.453799 0.000000 40 H 6.590604 6.321174 4.956566 4.303187 0.000000 41 H 4.194693 4.776296 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824402 10.690135 8.997635 43 H 3.227626 6.971424 8.519012 10.597367 9.609490 41 42 43 41 H 0.000000 42 H 6.657636 0.000000 43 H 7.235373 1.775806 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): 0.3258598 0.0643688 0.0619615 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 2863.8716095019 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 = 2863.8374615467 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000025 0.000022 -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 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3256 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1082 352. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001329 -0.000000240 -0.000000135 2 9 -0.000000313 -0.000001670 0.000000022 3 9 -0.000001184 0.000001154 0.000000102 4 8 0.000001078 0.000000664 -0.000000084 5 1 0.000001218 0.000000750 -0.000000161 6 7 0.000000049 0.000002026 -0.000000011 7 7 0.000000867 0.000001431 -0.000000063 8 7 0.000000274 0.000001804 -0.000000063 9 7 0.000000068 -0.000000167 -0.000000071 10 7 -0.000000978 -0.000001968 0.000000084 11 6 0.000000686 0.000001607 -0.000000069 12 6 -0.000000243 0.000002092 0.000000045 13 6 0.000000213 0.000001689 -0.000000021 14 6 0.000000342 0.000000930 -0.000000045 15 6 -0.000000327 0.000000232 0.000000050 16 6 0.000000037 -0.000000481 0.000000014 17 6 -0.000000356 -0.000000974 0.000000062 18 6 -0.000001380 -0.000000892 0.000000130 19 6 -0.000001558 -0.000000050 0.000000122 20 6 -0.000000925 0.000000337 0.000000104 21 6 0.000000052 0.000000512 0.000000037 22 6 0.000000402 0.000000141 -0.000000042 23 6 0.000001176 -0.000000753 -0.000000094 24 6 0.000000498 -0.000000548 -0.000000039 25 6 0.000000174 -0.000000890 0.000000006 26 6 0.000000657 -0.000001239 -0.000000044 27 6 0.000000350 -0.000001524 -0.000000034 28 6 -0.000000417 -0.000001425 0.000000037 29 6 -0.000000893 -0.000001076 0.000000096 30 6 -0.000000603 -0.000000801 0.000000043 31 6 -0.000000754 -0.000001703 0.000000108 32 1 0.000001044 0.000001444 -0.000000112 33 1 -0.000000723 0.000002372 0.000000038 34 1 0.000000604 -0.000000571 -0.000000056 35 1 -0.000001604 -0.000001339 0.000000161 36 1 -0.000000394 0.000000893 0.000000009 37 1 0.000001632 -0.000001064 -0.000000134 38 1 0.000001229 -0.000001280 -0.000000114 39 1 0.000000686 -0.000001780 -0.000000054 40 1 -0.000001467 -0.000001028 0.000000150 41 1 -0.000000923 -0.000000532 0.000000092 42 1 -0.000000310 0.000001888 0.000000008 43 1 0.000000691 0.000002031 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 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 0.000000110 RMS 0.000000021 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= 1.18D-11 DEPred=-3.17D-11 R=-3.73D-01 Trust test=-3.73D-01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.43908017D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 -0.00000 0.00000 -0.00000 -0.00000 2.11629 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A43 2.11008 -0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 0.00000 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.978651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726904 5.241241 7.313448 2 9 0 -1.081511 8.017132 3.886853 3 9 0 3.942197 9.708338 4.065590 4 8 0 3.113887 5.632789 4.849605 5 1 0 3.282245 5.418406 3.910345 6 7 0 5.206620 7.486693 0.927457 7 7 0 4.349717 6.049032 2.434270 8 7 0 4.957421 7.084192 3.062065 9 7 0 2.067088 7.504725 8.473854 10 7 0 -0.540221 9.410974 15.374006 11 6 0 4.523266 6.339408 1.157394 12 6 0 5.457263 7.928556 2.149215 13 6 0 4.960818 7.154184 4.513315 14 6 0 3.562566 6.916595 5.053943 15 6 0 2.450186 8.030537 4.955510 16 6 0 1.092323 7.559606 4.617145 17 6 0 0.152951 8.435545 4.211264 18 6 0 0.395480 9.854138 4.353755 19 6 0 1.685178 10.264582 4.333205 20 6 0 2.693333 9.394637 4.472582 21 6 0 3.119355 7.537996 6.306968 22 6 0 2.338076 6.871803 7.369176 23 6 0 1.066676 5.465541 8.879420 24 6 0 1.345877 6.720259 9.346061 25 6 0 0.942436 7.281844 10.649993 26 6 0 0.409223 6.470518 11.659524 27 6 0 0.024154 7.012957 12.874869 28 6 0 0.174697 8.386433 13.099339 29 6 0 0.712926 9.206858 12.101897 30 6 0 1.092385 8.653132 10.889270 31 6 0 -0.220591 8.953020 14.357341 32 1 0 4.143943 5.700314 0.373434 33 1 0 5.982951 8.833424 2.414348 34 1 0 0.856076 6.508033 4.713132 35 1 0 -0.443321 10.491811 4.628052 36 1 0 3.765193 8.310288 6.711895 37 1 0 0.508566 4.673568 9.356810 38 1 0 0.300972 5.402535 11.506837 39 1 0 -0.386399 6.377547 13.651132 40 1 0 0.830175 10.270068 12.277944 41 1 0 1.509564 9.282285 10.112298 42 1 0 5.360573 8.120284 4.807255 43 1 0 5.603785 6.364168 4.909185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950720 5.303751 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745875 5.079005 4.343174 0.978015 0.000000 6 N 7.611265 6.969934 4.047512 4.816611 4.108364 7 N 5.598040 5.956647 4.027134 2.744882 1.927689 8 N 5.648624 6.165983 2.987287 2.949658 2.510107 9 N 2.566248 5.587201 5.273020 4.211308 5.162843 10 N 9.354097 11.584062 12.168023 11.763937 12.726641 11 C 6.850008 6.455867 4.488311 4.014733 3.157074 12 C 6.914228 6.766298 3.022506 4.249008 3.759407 13 C 4.685967 6.135705 2.785992 2.416379 2.488796 14 C 3.358843 4.913322 2.985765 1.375219 1.905511 15 C 3.723329 3.689864 2.415176 2.490163 2.933926 16 C 3.612141 2.338420 3.611516 2.802389 3.143257 17 C 4.722759 1.343208 3.999952 4.126750 4.357311 18 C 5.640150 2.402934 3.561391 5.045334 5.310908 19 C 5.841022 3.592329 2.339906 4.874565 5.120045 20 C 5.123983 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871735 3.226644 2.398698 3.203592 22 C 1.742231 5.013176 4.640347 2.912950 3.868764 23 C 1.714200 6.004253 7.031565 4.523102 5.440834 24 C 2.542478 6.113678 6.599460 4.952431 5.915349 25 C 3.988983 7.097681 7.631566 6.409296 7.373599 26 C 4.704868 8.064038 8.979600 7.375092 8.331324 27 C 6.080111 9.111274 10.010971 8.709545 9.670597 28 C 6.765952 9.305071 9.876746 9.180387 10.144143 29 C 6.299486 8.492491 8.675362 8.434117 9.383778 30 C 4.982984 7.359631 7.469773 7.048865 7.997771 31 C 8.196736 10.547426 11.127419 10.608474 11.571650 32 H 7.363193 6.709480 5.453162 4.593657 3.651265 33 H 7.417472 7.262315 2.767083 4.940250 4.603713 34 H 3.020719 2.591208 4.492818 2.425364 2.778138 35 H 6.284084 2.660959 4.490318 6.026020 6.335171 36 H 3.733033 5.617592 2.998134 3.325857 4.055232 37 H 2.445799 6.605165 8.070672 5.293647 6.157277 38 H 4.432134 8.173832 9.336521 7.230784 8.160572 39 H 6.776687 9.925350 11.032385 9.501239 10.452838 40 H 7.123163 8.896105 8.800169 9.049857 9.978376 41 H 4.920451 6.860791 6.531608 6.602167 7.519054 42 H 5.270051 6.508320 2.254722 3.352167 3.524776 43 H 4.698048 6.962086 3.828316 2.595777 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149661 0.000000 10 N 15.666264 14.235552 13.682904 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596660 13 C 3.609621 2.432537 1.452941 4.917562 12.381807 14 C 4.478372 2.869663 2.437475 3.778643 11.382376 15 C 4.911101 3.727094 3.281299 3.577986 10.926720 16 C 5.526894 4.202070 4.193241 3.978365 11.036432 17 C 6.101089 5.144511 5.121498 4.764454 11.226699 18 C 6.363285 5.813712 5.491117 5.028840 11.068779 19 C 5.631727 5.336346 4.736903 4.990755 11.295147 20 C 4.746027 4.253399 3.528995 4.469243 11.370893 21 C 5.770481 4.327655 3.756836 2.409101 9.955487 22 C 7.078304 5.392305 5.045521 1.301667 8.877460 23 C 9.190098 7.256637 7.183282 2.307288 7.767124 24 C 9.293313 7.566139 7.257017 1.377054 6.865379 25 C 10.618519 8.979281 8.586956 2.459695 5.389598 26 C 11.799360 10.040441 9.745716 3.737190 4.831678 27 C 13.031617 11.342211 10.983320 4.876920 3.509229 28 C 13.201685 11.689223 11.194513 5.074806 2.595170 29 C 12.166362 10.800978 10.209799 4.230095 3.509806 30 C 10.840906 9.427544 8.869341 2.846598 4.832451 31 C 14.559070 13.095056 12.565332 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147061 33 H 2.151098 3.228110 2.128630 7.336010 14.520264 34 H 5.849474 4.196358 4.458588 4.074675 11.136918 35 H 7.392359 6.893778 6.575119 5.478597 10.800608 36 H 6.017953 4.873708 4.030630 2.576236 9.735516 37 H 10.051835 8.035416 8.076338 3.350232 7.729788 38 H 11.846197 9.955991 9.789007 4.091131 5.632956 39 H 13.942883 12.180177 11.882091 5.839035 3.491939 40 H 12.479343 11.273963 10.588502 4.862939 3.493083 41 H 10.062489 8.801847 8.150160 2.480937 5.648341 42 H 3.934206 3.308017 2.069228 4.966881 12.171339 43 H 4.155955 2.792348 2.085203 5.149365 12.511768 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645779 4.114390 2.695701 1.577322 0.000000 16 C 5.022960 5.027873 3.891067 2.589664 1.476503 17 C 5.728836 5.713564 4.984847 3.826590 2.448515 18 C 6.293542 5.847180 5.306366 4.376055 2.812374 19 C 5.792021 4.945246 4.520712 3.905517 2.442019 20 C 4.865547 3.897016 3.187911 2.689654 1.467348 21 C 5.470438 4.785945 2.599132 1.467190 1.586449 22 C 6.606416 6.172038 3.887731 2.619482 2.679742 23 C 8.505371 8.404722 6.089230 4.792629 4.887778 24 C 8.791764 8.376042 6.050745 4.834722 4.713095 25 C 10.189208 9.647027 7.336382 6.189851 5.938096 26 C 11.279949 10.865291 8.500159 7.333229 7.179344 27 C 12.569602 12.058053 9.711137 8.584668 8.344899 28 C 12.872855 12.166362 9.906825 8.852484 8.463241 29 C 11.938304 11.099490 8.935582 7.939736 7.447996 30 C 10.575144 9.796211 7.606867 6.570266 6.118885 31 C 14.267927 13.502811 11.268880 10.247561 9.817253 32 H 1.080241 3.137399 4.463143 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110772 5.455500 4.160090 2.758291 2.217646 35 H 7.345400 6.894331 6.352766 5.386156 3.812805 36 H 5.942350 4.881278 2.756783 2.175372 2.211875 37 H 9.280262 9.329201 7.031035 5.733477 5.866053 38 H 11.216794 10.978762 8.584392 7.387165 7.378712 39 H 13.423850 12.994157 10.615817 9.476104 9.294752 40 H 12.359435 11.379094 9.330616 8.420090 7.826747 41 H 9.896122 8.990417 6.912928 5.949643 5.389258 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741273 4.074193 3.658808 2.644539 22 C 3.098169 4.146381 4.664844 4.599385 3.857611 23 C 4.748974 5.607807 6.339710 6.639383 6.124054 24 C 4.809516 5.543593 5.970559 6.148665 5.720030 25 C 6.041099 6.588743 6.823376 7.024969 6.759434 26 C 7.158760 7.707372 8.051293 8.348528 8.088249 27 C 8.344449 8.780569 8.989971 9.289353 9.132105 28 C 8.571657 8.888237 8.870633 9.091430 9.043282 29 C 7.673259 7.947992 7.781609 7.900419 7.884398 30 C 6.366739 6.747270 6.681395 6.777179 6.654829 31 C 9.926569 10.166130 10.062966 10.287636 10.314768 32 H 5.547831 6.175633 6.866454 6.523638 5.705726 33 H 5.513000 6.113601 6.001916 4.919459 3.920825 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395126 4.393092 3.715359 2.709100 37 H 5.579823 6.384010 7.202892 7.607921 7.135642 38 H 7.262717 7.902306 8.425692 8.775906 8.434514 39 H 9.230212 9.676640 9.956868 10.306514 10.140679 40 H 8.130386 8.300327 7.946994 7.990615 8.072262 41 H 5.773943 6.113883 5.893133 5.864611 5.763708 42 H 4.309114 5.251088 5.278642 4.281503 2.974920 43 H 4.676286 5.872758 6.294032 5.558818 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721079 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492857 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768408 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295529 7.319423 9.048563 9.453968 10.879272 33 H 5.003080 6.456268 8.792585 8.603288 9.779572 34 H 2.953569 3.063205 4.299895 4.663580 5.987700 35 H 4.923052 5.324884 6.754081 6.299639 6.963331 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288252 4.840328 2.737443 2.738097 2.162744 39 H 8.220322 6.865130 5.070741 4.653156 3.404466 40 H 6.953928 6.157757 5.889769 4.632821 3.404748 41 H 4.484919 3.744539 4.035303 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219214 7.372957 43 H 3.082866 4.119964 6.095544 6.159745 7.451656 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228060 13.598485 12.713166 11.340809 33 H 11.050929 12.175543 12.169825 11.034546 9.786442 34 H 6.960851 8.219550 8.620970 7.867528 6.542322 35 H 8.144889 8.962754 8.750844 7.671139 6.703878 36 H 6.255103 7.325345 7.327816 6.258777 4.971107 37 H 2.922565 4.252544 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736012 9.783803 8.717400 7.449313 43 H 8.518325 9.747068 10.032107 9.150765 7.832848 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458578 4.166973 0.000000 34 H 10.007394 5.504131 6.080847 0.000000 35 H 9.852743 7.880559 6.996263 4.191200 0.000000 36 H 8.645948 6.865240 4.864261 3.963097 5.178130 37 H 6.621985 9.745318 9.770930 5.004975 7.557725 38 H 4.582941 11.781756 11.257408 6.905410 8.589085 39 H 2.675684 14.045637 13.147823 9.024888 9.916974 40 H 2.676306 13.175017 11.220765 8.448666 7.758338 41 H 4.595894 10.705884 8.914656 6.105285 5.945895 42 H 11.092654 5.195692 2.573310 4.785259 6.272275 43 H 11.397068 4.810913 3.530609 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591458 2.279715 0.000000 39 H 8.314097 4.705922 2.453799 0.000000 40 H 6.590597 6.321176 4.956566 4.303187 0.000000 41 H 4.194684 4.776298 4.296265 4.955353 2.475340 42 H 2.491785 7.491347 8.824405 10.690134 8.997626 43 H 3.227626 6.971425 8.519013 10.597364 9.609475 41 42 43 41 H 0.000000 42 H 6.657627 0.000000 43 H 7.235360 1.775805 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): 0.3258594 0.0643688 0.0619615 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 2863.8713011260 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 = 2863.8371531794 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000005 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 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2785 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2652 2492. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001318 -0.000000288 -0.000000115 2 9 -0.000000228 -0.000001658 0.000000042 3 9 -0.000001247 0.000001118 0.000000112 4 8 0.000001135 0.000000648 -0.000000146 5 1 0.000001218 0.000000824 -0.000000050 6 7 0.000000072 0.000002061 -0.000000055 7 7 0.000000773 0.000001445 -0.000000073 8 7 0.000000192 0.000001734 -0.000000122 9 7 0.000000005 -0.000000092 -0.000000005 10 7 -0.000001050 -0.000001887 0.000000181 11 6 0.000000658 0.000001643 0.000000052 12 6 -0.000000096 0.000002051 0.000000003 13 6 0.000000241 0.000001711 -0.000000036 14 6 0.000000241 0.000000711 -0.000000107 15 6 -0.000000094 0.000000447 0.000000007 16 6 -0.000000030 -0.000000472 0.000000001 17 6 -0.000000553 -0.000001027 0.000000062 18 6 -0.000001232 -0.000000828 0.000000136 19 6 -0.000001433 -0.000000195 0.000000143 20 6 -0.000001088 0.000000463 0.000000058 21 6 0.000000102 0.000000550 -0.000000002 22 6 0.000000378 0.000000055 -0.000000031 23 6 0.000001250 -0.000000718 -0.000000117 24 6 0.000000467 -0.000000615 -0.000000023 25 6 0.000000197 -0.000000849 -0.000000030 26 6 0.000000663 -0.000001252 -0.000000026 27 6 0.000000354 -0.000001366 0.000000057 28 6 -0.000000465 -0.000001409 0.000000111 29 6 -0.000000962 -0.000001124 0.000000165 30 6 -0.000000608 -0.000000801 0.000000069 31 6 -0.000000620 -0.000001892 -0.000000177 32 1 0.000001021 0.000001464 -0.000000095 33 1 -0.000000692 0.000002379 0.000000057 34 1 0.000000593 -0.000000653 -0.000000048 35 1 -0.000001650 -0.000001338 0.000000169 36 1 -0.000000381 0.000000886 0.000000039 37 1 0.000001637 -0.000001043 -0.000000147 38 1 0.000001282 -0.000001299 -0.000000099 39 1 0.000000742 -0.000001779 -0.000000073 40 1 -0.000001521 -0.000001037 0.000000112 41 1 -0.000000964 -0.000000527 0.000000069 42 1 -0.000000308 0.000001917 0.000000013 43 1 0.000000683 0.000002042 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000225 RMS 0.000000059 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= -1.09D-11 DEPred=-1.98D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.07499469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00416 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11401 A25 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0.00000 0.00000 0.00000 0.00000 -0.23611 D60 -2.57334 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12893 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25014 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71189 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05163 0.00000 0.00000 0.00007 0.00007 -0.05156 D76 3.07311 0.00000 0.00000 0.00006 0.00006 3.07318 D77 1.28486 0.00000 0.00000 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000495 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-7.063564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726983 5.241202 7.313473 2 9 0 -1.081511 8.017228 3.886990 3 9 0 3.942240 9.708319 4.065589 4 8 0 3.113868 5.632779 4.849582 5 1 0 3.282202 5.418411 3.910314 6 7 0 5.206597 7.486680 0.927423 7 7 0 4.349648 6.049039 2.434231 8 7 0 4.957399 7.084169 3.062030 9 7 0 2.067114 7.504710 8.473851 10 7 0 -0.540355 9.411008 15.373930 11 6 0 4.523198 6.339420 1.157357 12 6 0 5.457270 7.928521 2.149183 13 6 0 4.960821 7.154145 4.513281 14 6 0 3.562575 6.916573 5.053932 15 6 0 2.450220 8.030542 4.955540 16 6 0 1.092335 7.559646 4.617210 17 6 0 0.152970 8.435609 4.211369 18 6 0 0.395535 9.854196 4.353869 19 6 0 1.685242 10.264610 4.333283 20 6 0 2.693382 9.394642 4.472619 21 6 0 3.119407 7.537965 6.306976 22 6 0 2.338125 6.871777 7.369185 23 6 0 1.066740 5.465511 8.879437 24 6 0 1.345910 6.720242 9.346062 25 6 0 0.942438 7.281838 10.649979 26 6 0 0.409321 6.470498 11.659549 27 6 0 0.024217 7.012947 12.874880 28 6 0 0.174630 8.386446 13.099293 29 6 0 0.712765 9.206886 12.101812 30 6 0 1.092259 8.653149 10.889201 31 6 0 -0.220695 8.953043 14.357279 32 1 0 4.143842 5.700349 0.373394 33 1 0 5.982998 8.833365 2.414321 34 1 0 0.856068 6.508077 4.713193 35 1 0 -0.443242 10.491885 4.628199 36 1 0 3.765272 8.310234 6.711902 37 1 0 0.508634 4.673538 9.356833 38 1 0 0.301177 5.402498 11.506906 39 1 0 -0.386261 6.377528 13.651174 40 1 0 0.829913 10.270113 12.277817 41 1 0 1.509367 9.282311 10.112198 42 1 0 5.360597 8.120235 4.807224 43 1 0 5.603783 6.364115 4.909131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228264 0.000000 3 F 5.950735 5.303750 0.000000 4 O 2.854390 4.920710 4.232124 0.000000 5 H 3.745877 5.079014 4.343164 0.978015 0.000000 6 N 7.611276 6.969995 4.047513 4.816617 4.108367 7 N 5.598033 5.956658 4.027113 2.744876 1.927682 8 N 5.648618 6.166003 2.987279 2.949658 2.510105 9 N 2.566249 5.587110 5.273022 4.211312 5.162843 10 N 9.354094 11.583836 12.168017 11.763939 12.726636 11 C 6.850012 6.455905 4.488296 4.014733 3.157073 12 C 6.914233 6.766351 3.022517 4.249014 3.759409 13 C 4.685951 6.135710 2.785990 2.416379 2.488796 14 C 3.358838 4.913322 2.985768 1.375218 1.905508 15 C 3.723350 3.689864 2.415175 2.490166 2.933926 16 C 3.612173 2.338420 3.611515 2.802393 3.143263 17 C 4.722796 1.343208 3.999951 4.126754 4.357317 18 C 5.640188 2.402934 3.561391 5.045337 5.310911 19 C 5.841053 3.592329 2.339906 4.874567 5.120042 20 C 5.124006 4.060795 1.350449 3.804014 4.058733 21 C 2.868275 4.871728 3.226655 2.398700 3.203592 22 C 1.742232 5.013148 4.640356 2.912953 3.868765 23 C 1.714200 6.004229 7.031576 4.523101 5.440834 24 C 2.542478 6.113592 6.599465 4.952432 5.915348 25 C 3.988982 7.097548 7.631567 6.409299 7.373597 26 C 4.704868 8.063971 8.979601 7.375093 8.331325 27 C 6.080110 9.111167 10.010971 8.709547 9.670597 28 C 6.765950 9.304877 9.876743 9.180389 10.144139 29 C 6.299482 8.492232 8.675358 8.434120 9.383772 30 C 4.982980 7.359391 7.469770 7.048868 7.997765 31 C 8.196732 10.547213 11.127415 10.608476 11.571645 32 H 7.363200 6.709515 5.453142 4.593655 3.651263 33 H 7.417478 7.262377 2.767114 4.940258 4.603717 34 H 3.020748 2.591209 4.492816 2.425368 2.778148 35 H 6.284126 2.660959 4.490319 6.026023 6.335174 36 H 3.733024 5.617587 2.998155 3.325858 4.055230 37 H 2.445800 6.605149 8.070684 5.293647 6.157278 38 H 4.432135 8.173845 9.336521 7.230783 8.160573 39 H 6.776687 9.925284 11.032386 9.501241 10.452840 40 H 7.123159 8.895786 8.800164 9.049862 9.978368 41 H 4.920446 6.860488 6.531603 6.602170 7.519045 42 H 5.270035 6.508318 2.254721 3.352167 3.524774 43 H 4.698018 6.962091 3.828314 2.595780 2.698468 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173448 6.618607 6.149668 0.000000 10 N 15.666272 14.235547 13.682923 7.618658 0.000000 11 C 1.355031 1.320927 2.090684 7.805212 15.400818 12 C 1.323162 2.200120 1.340183 7.188477 14.596685 13 C 3.609621 2.432538 1.452941 4.917576 12.381845 14 C 4.478382 2.869657 2.437477 3.778645 11.382382 15 C 4.911123 3.727088 3.281303 3.577958 10.926668 16 C 5.526934 4.202073 4.193254 3.978303 11.036315 17 C 6.101141 5.144516 5.121515 4.764376 11.226526 18 C 6.363331 5.813711 5.491129 5.028768 11.068607 19 C 5.631760 5.336338 4.736908 4.990709 11.295035 20 C 4.746050 4.253387 3.528997 4.469218 11.370836 21 C 5.770492 4.327649 3.756836 2.409103 9.955491 22 C 7.078315 5.392300 5.045523 1.301667 8.877459 23 C 9.190107 7.256630 7.183280 2.307289 7.767119 24 C 9.293321 7.566133 7.257021 1.377054 6.865378 25 C 10.618527 8.979276 8.586964 2.459695 5.389597 26 C 11.799365 10.040434 9.745714 3.737184 4.831677 27 C 13.031623 11.342205 10.983323 4.876916 3.509229 28 C 13.201693 11.689217 11.194528 5.074807 2.595170 29 C 12.166372 10.800974 10.209824 4.230102 3.509805 30 C 10.840916 9.427539 8.869364 2.846607 4.832450 31 C 14.559078 13.095051 12.565349 6.476609 1.159954 32 H 2.151133 2.100235 3.131389 8.554877 16.147036 33 H 2.151098 3.228110 2.128630 7.336033 14.520306 34 H 5.849515 4.196366 4.458603 4.074611 11.136801 35 H 7.392407 6.893778 6.575130 5.478516 10.800392 36 H 6.017961 4.873702 4.030629 2.576252 9.735546 37 H 10.051845 8.035410 8.076336 3.350232 7.729777 38 H 11.846198 9.955981 9.788991 4.091119 5.632957 39 H 13.942888 12.180170 11.882088 5.839029 3.491939 40 H 12.479355 11.273961 10.588537 4.862949 3.493081 41 H 10.062500 8.801843 8.150192 2.480953 5.648340 42 H 3.934204 3.308016 2.069228 4.966896 12.171385 43 H 4.155948 2.792357 2.085203 5.149390 12.511835 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612682 1.517839 0.000000 15 C 4.645786 4.114414 2.695698 1.577322 0.000000 16 C 5.022982 5.027910 3.891069 2.589663 1.476503 17 C 5.728865 5.713611 4.984851 3.826590 2.448515 18 C 6.293563 5.847224 5.306367 4.376055 2.812374 19 C 5.792031 4.945281 4.520710 3.905518 2.442019 20 C 4.865550 3.897043 3.187909 2.689655 1.467348 21 C 5.470440 4.785956 2.599128 1.467190 1.586449 22 C 6.606418 6.172050 3.887732 2.619482 2.679736 23 C 8.505372 8.404731 6.089226 4.792627 4.887778 24 C 8.791762 8.376055 6.050755 4.834722 4.713074 25 C 10.189204 9.647043 7.336401 6.189853 5.938063 26 C 11.279947 10.865297 8.500158 7.333224 7.179327 27 C 12.569599 12.058064 9.711145 8.584666 8.344874 28 C 12.872848 12.166384 9.906856 8.852488 8.463196 29 C 11.938294 11.099522 8.935633 7.939746 7.447935 30 C 10.575135 9.796240 7.606915 6.570276 6.118826 31 C 14.267918 13.502835 11.268915 10.247566 9.817204 32 H 1.080241 3.137398 4.463142 4.870781 5.412413 33 H 3.151307 1.079551 2.875805 4.062029 4.425250 34 H 5.110798 5.455535 4.160092 2.758288 2.217646 35 H 7.345423 6.894374 6.352765 5.386156 3.812805 36 H 5.942351 4.881288 2.756776 2.175372 2.211877 37 H 9.280264 9.329209 7.031030 5.733474 5.866056 38 H 11.216793 10.978755 8.584366 7.387152 7.378712 39 H 13.423848 12.994161 10.615814 9.476099 9.294736 40 H 12.359423 11.379135 9.330685 8.420106 7.826673 41 H 9.896109 8.990456 6.912996 5.949659 5.389179 42 H 4.146573 2.666699 1.086073 2.177740 2.915534 43 H 3.904367 3.175869 1.092815 2.119601 3.567085 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446213 0.000000 19 C 2.783700 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346358 1.338883 0.000000 21 C 2.639091 3.741267 4.074190 3.658809 2.644543 22 C 3.098149 4.146357 4.664827 4.599378 3.857610 23 C 4.748962 5.607791 6.339704 6.639384 6.124057 24 C 4.809464 5.543525 5.970500 6.148630 5.720013 25 C 6.041022 6.588638 6.823279 7.024909 6.759402 26 C 7.158722 7.707319 8.051246 8.348499 8.088233 27 C 8.344392 8.780488 8.989894 9.289305 9.132080 28 C 8.571553 8.888087 8.870487 9.091336 9.043233 29 C 7.673119 7.947788 7.781406 7.900288 7.884331 30 C 6.366603 6.747076 6.681205 6.777057 6.654767 31 C 9.926457 10.165966 10.062805 10.287532 10.314715 32 H 5.547850 6.175658 6.866471 6.523642 5.705723 33 H 5.513044 6.113658 6.001973 4.919510 3.920866 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477889 4.395124 4.393093 3.715366 2.709110 37 H 5.579817 6.384002 7.202892 7.607927 7.135649 38 H 7.262722 7.902316 8.425702 8.775913 8.434515 39 H 9.230177 9.676590 9.956822 10.306485 10.140663 40 H 8.130215 8.300075 7.946737 7.990447 8.072179 41 H 5.773768 6.113633 5.892880 5.864444 5.763624 42 H 4.309110 5.251084 5.278635 4.281495 2.974913 43 H 4.676289 5.872762 6.294031 5.558816 4.224343 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864820 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779564 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492869 5.521982 4.950443 3.765425 2.422061 30 C 5.133201 4.137147 3.768400 2.486312 1.400060 31 C 8.829842 7.727398 6.620205 5.705431 4.229643 32 H 6.295529 7.319423 9.048562 9.453961 10.879260 33 H 5.003096 6.456284 8.792597 8.603308 9.779598 34 H 2.953560 3.063179 4.299874 4.663522 5.987620 35 H 4.923048 5.324865 6.754073 6.299571 6.963214 36 H 1.085130 2.130242 4.480261 3.914101 4.953225 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288236 4.840317 2.737453 2.738094 2.162743 39 H 8.220314 6.865125 5.070745 4.653155 3.404466 40 H 6.953945 6.157764 5.889760 4.632820 3.404748 41 H 4.484940 3.744548 4.035292 2.679157 2.147676 42 H 2.758845 4.154231 6.485961 6.219224 7.372979 43 H 3.082859 4.119965 6.095538 6.159762 7.451691 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399815 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719905 2.453866 1.435215 2.454162 3.720396 32 H 11.912895 13.228052 13.598465 12.713138 11.340784 33 H 11.050939 12.175561 12.169860 11.034598 9.786490 34 H 6.960809 8.219489 8.620864 7.867388 6.542186 35 H 8.144833 8.962660 8.750661 7.670885 6.703645 36 H 6.255098 7.325349 7.327843 6.258827 4.971159 37 H 2.922573 4.252546 5.282353 5.303567 4.304193 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613427 9.736021 9.783841 8.717464 7.449373 43 H 8.518328 9.747087 10.032163 9.150851 7.832929 31 32 33 34 35 31 C 0.000000 32 H 15.005940 0.000000 33 H 13.458617 4.166973 0.000000 34 H 10.007281 5.504156 6.080886 0.000000 35 H 9.852541 7.880578 6.996321 4.191200 0.000000 36 H 8.645977 6.865238 4.864275 3.963089 5.178128 37 H 6.621974 9.745319 9.770941 5.004961 7.557725 38 H 4.582941 11.781760 11.257399 6.905414 8.589099 39 H 2.675682 14.045634 13.147831 9.024851 9.916918 40 H 2.676306 13.174982 11.220832 8.448499 7.758013 41 H 4.595894 10.705850 8.914721 6.105115 5.945586 42 H 11.092698 5.195690 2.573309 4.785256 6.272266 43 H 11.397131 4.810917 3.530591 4.753937 7.326931 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591430 2.279744 0.000000 39 H 8.314089 4.705930 2.453801 0.000000 40 H 6.590665 6.321157 4.956566 4.303186 0.000000 41 H 4.194766 4.776278 4.296264 4.955353 2.475341 42 H 2.491778 7.491343 8.824373 10.690129 8.997712 43 H 3.227613 6.971417 8.518977 10.597364 9.609589 41 42 43 41 H 0.000000 42 H 6.657713 0.000000 43 H 7.235470 1.775805 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): 0.3258618 0.0643693 0.0619615 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 2863.8729534181 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 = 2863.8388054355 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000012 0.000025 -0.000014 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 2003. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2379 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2003. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2406 2023. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 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 0.000001420 -0.000000065 -0.000000087 2 9 -0.000000285 -0.000001650 0.000000058 3 9 -0.000001306 0.000001177 0.000000158 4 8 0.000000801 0.000000655 0.000000100 5 1 0.000001167 0.000000509 -0.000000471 6 7 -0.000000088 0.000001556 0.000000145 7 7 0.000001058 0.000001744 -0.000000219 8 7 0.000000458 0.000001771 0.000000478 9 7 0.000000021 -0.000000246 -0.000000042 10 7 -0.000000855 -0.000002171 -0.000000068 11 6 0.000000615 0.000001650 -0.000000697 12 6 -0.000000458 0.000002245 0.000000160 13 6 0.000000292 0.000001518 0.000000055 14 6 0.000001062 0.000001599 0.000000070 15 6 -0.000000839 -0.000000199 0.000000187 16 6 0.000000167 -0.000000627 -0.000000070 17 6 -0.000000415 -0.000000692 -0.000000033 18 6 -0.000001352 -0.000001079 0.000000095 19 6 -0.000001351 -0.000000345 0.000000305 20 6 -0.000000807 0.000000764 -0.000000198 21 6 -0.000000264 0.000000580 0.000000063 22 6 0.000000555 0.000000041 -0.000000163 23 6 0.000000992 -0.000000618 0.000000011 24 6 0.000000570 -0.000000641 -0.000000034 25 6 0.000000240 -0.000000974 0.000000012 26 6 0.000000564 -0.000001090 0.000000007 27 6 0.000000455 -0.000001795 -0.000000352 28 6 -0.000000362 -0.000001480 0.000000080 29 6 -0.000000823 -0.000001184 -0.000000113 30 6 -0.000000536 -0.000000724 0.000000084 31 6 -0.000001019 -0.000001241 0.000000472 32 1 0.000001042 0.000001424 -0.000000182 33 1 -0.000000720 0.000002423 0.000000001 34 1 0.000000552 -0.000000662 -0.000000017 35 1 -0.000001656 -0.000001265 0.000000163 36 1 -0.000000424 0.000001025 -0.000000001 37 1 0.000001653 -0.000001126 -0.000000120 38 1 0.000001195 -0.000001323 -0.000000123 39 1 0.000000658 -0.000001809 0.000000016 40 1 -0.000001457 -0.000000949 0.000000183 41 1 -0.000000930 -0.000000538 0.000000113 42 1 -0.000000267 0.000001846 0.000000021 43 1 0.000000676 0.000001964 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000111 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= -2.96D-11 DEPred=-7.06D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.28741181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52977 0.47023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00899 -0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13400 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 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 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000219 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.668093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726947 5.241220 7.313461 2 9 0 -1.081510 8.017186 3.886925 3 9 0 3.942223 9.708327 4.065592 4 8 0 3.113876 5.632783 4.849593 5 1 0 3.282221 5.418407 3.910329 6 7 0 5.206604 7.486688 0.927439 7 7 0 4.349681 6.049034 2.434248 8 7 0 4.957409 7.084179 3.062047 9 7 0 2.067102 7.504717 8.473853 10 7 0 -0.540296 9.410992 15.373965 11 6 0 4.523228 6.339415 1.157374 12 6 0 5.457263 7.928539 2.149198 13 6 0 4.960820 7.154160 4.513297 14 6 0 3.562572 6.916583 5.053937 15 6 0 2.450205 8.030539 4.955527 16 6 0 1.092330 7.559628 4.617179 17 6 0 0.152962 8.435581 4.211319 18 6 0 0.395512 9.854170 4.353816 19 6 0 1.685215 10.264597 4.333248 20 6 0 2.693361 9.394640 4.472603 21 6 0 3.119383 7.537979 6.306972 22 6 0 2.338103 6.871788 7.369181 23 6 0 1.066711 5.465525 8.879430 24 6 0 1.345896 6.720250 9.346062 25 6 0 0.942438 7.281841 10.649986 26 6 0 0.409278 6.470507 11.659538 27 6 0 0.024190 7.012952 12.874876 28 6 0 0.174660 8.386440 13.099314 29 6 0 0.712836 9.206873 12.101850 30 6 0 1.092315 8.653142 10.889232 31 6 0 -0.220649 8.953033 14.357307 32 1 0 4.143888 5.700333 0.373411 33 1 0 5.982970 8.833395 2.414334 34 1 0 0.856071 6.508057 4.713164 35 1 0 -0.443276 10.491852 4.628131 36 1 0 3.765236 8.310259 6.711899 37 1 0 0.508603 4.673552 9.356823 38 1 0 0.301087 5.402514 11.506876 39 1 0 -0.386321 6.377536 13.651156 40 1 0 0.830029 10.270094 12.277873 41 1 0 1.509454 9.282300 10.112243 42 1 0 5.360588 8.120254 4.807239 43 1 0 5.603784 6.364135 4.909155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228247 0.000000 3 F 5.950727 5.303751 0.000000 4 O 2.854390 4.920707 4.232124 0.000000 5 H 3.745876 5.079010 4.343170 0.978015 0.000000 6 N 7.611270 6.969961 4.047511 4.816613 4.108365 7 N 5.598037 5.956654 4.027124 2.744880 1.927687 8 N 5.648620 6.165993 2.987283 2.949658 2.510106 9 N 2.566249 5.587154 5.273020 4.211310 5.162844 10 N 9.354095 11.583940 12.168019 11.763938 12.726638 11 C 6.850010 6.455885 4.488304 4.014733 3.157074 12 C 6.914229 6.766321 3.022509 4.249010 3.759408 13 C 4.685958 6.135708 2.785992 2.416379 2.488796 14 C 3.358841 4.913322 2.985766 1.375219 1.905510 15 C 3.723340 3.689864 2.415176 2.490164 2.933927 16 C 3.612159 2.338420 3.611516 2.802390 3.143260 17 C 4.722780 1.343208 3.999952 4.126751 4.357315 18 C 5.640171 2.402934 3.561391 5.045335 5.310910 19 C 5.841039 3.592329 2.339906 4.874565 5.120044 20 C 5.123996 4.060794 1.350449 3.804013 4.058736 21 C 2.868275 4.871732 3.226649 2.398699 3.203592 22 C 1.742231 5.013162 4.640351 2.912951 3.868765 23 C 1.714200 6.004242 7.031570 4.523102 5.440834 24 C 2.542478 6.113634 6.599462 4.952431 5.915349 25 C 3.988982 7.097611 7.631565 6.409297 7.373598 26 C 4.704868 8.064005 8.979599 7.375093 8.331324 27 C 6.080110 9.111219 10.010970 8.709546 9.670597 28 C 6.765951 9.304967 9.876743 9.180387 10.144141 29 C 6.299484 8.492351 8.675358 8.434118 9.383775 30 C 4.982981 7.359501 7.469770 7.048866 7.997768 31 C 8.196734 10.547311 11.127415 10.608475 11.571648 32 H 7.363198 6.709498 5.453153 4.593657 3.651265 33 H 7.417473 7.262341 2.767094 4.940253 4.603715 34 H 3.020736 2.591208 4.492817 2.425365 2.778144 35 H 6.284107 2.660959 4.490318 6.026021 6.335173 36 H 3.733028 5.617590 2.998143 3.325858 4.055232 37 H 2.445800 6.605159 8.070678 5.293647 6.157278 38 H 4.432134 8.173844 9.336520 7.230783 8.160572 39 H 6.776687 9.925318 11.032384 9.501239 10.452839 40 H 7.123160 8.895930 8.800165 9.049859 9.978372 41 H 4.920448 6.860626 6.531604 6.602168 7.519049 42 H 5.270042 6.508320 2.254724 3.352167 3.524775 43 H 4.698031 6.962089 3.828316 2.595778 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618610 6.149664 0.000000 10 N 15.666266 14.235550 13.682914 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400822 12 C 1.323162 2.200120 1.340183 7.188468 14.596672 13 C 3.609621 2.432537 1.452941 4.917570 12.381828 14 C 4.478376 2.869661 2.437476 3.778644 11.382380 15 C 4.911110 3.727093 3.281301 3.577971 10.926692 16 C 5.526911 4.202073 4.193247 3.978333 11.036370 17 C 6.101111 5.144515 5.121506 4.764413 11.226606 18 C 6.363304 5.813713 5.491123 5.028802 11.068686 19 C 5.631740 5.336343 4.736905 4.990730 11.295086 20 C 4.746035 4.253394 3.528996 4.469229 11.370862 21 C 5.770485 4.327653 3.756836 2.409102 9.955490 22 C 7.078308 5.392304 5.045521 1.301667 8.877460 23 C 9.190102 7.256635 7.183281 2.307289 7.767121 24 C 9.293316 7.566137 7.257019 1.377054 6.865378 25 C 10.618521 8.979279 8.586960 2.459695 5.389598 26 C 11.799361 10.040438 9.745714 3.737187 4.831677 27 C 13.031618 11.342209 10.983321 4.876918 3.509229 28 C 13.201687 11.689221 11.194521 5.074807 2.595170 29 C 12.166365 10.800977 10.209813 4.230099 3.509806 30 C 10.840909 9.427543 8.869353 2.846603 4.832451 31 C 14.559072 13.095054 12.565341 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147048 33 H 2.151098 3.228110 2.128630 7.336019 14.520284 34 H 5.849493 4.196364 4.458595 4.074642 11.136855 35 H 7.392380 6.893779 6.575124 5.478554 10.800491 36 H 6.017955 4.873706 4.030629 2.576245 9.735533 37 H 10.051839 8.035414 8.076337 3.350232 7.729781 38 H 11.846196 9.955987 9.788997 4.091124 5.632956 39 H 13.942883 12.180174 11.882088 5.839032 3.491938 40 H 12.479347 11.273963 10.588521 4.862945 3.493083 41 H 10.062492 8.801846 8.150177 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171365 43 H 4.155952 2.792351 2.085203 5.149379 12.511806 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612675 1.517839 0.000000 15 C 4.645782 4.114399 2.695700 1.577322 0.000000 16 C 5.022971 5.027888 3.891068 2.589664 1.476503 17 C 5.728850 5.713584 4.984850 3.826590 2.448515 18 C 6.293552 5.847198 5.306367 4.376055 2.812374 19 C 5.792025 4.945259 4.520711 3.905517 2.442019 20 C 4.865548 3.897026 3.187911 2.689655 1.467348 21 C 5.470439 4.785949 2.599130 1.467190 1.586449 22 C 6.606417 6.172042 3.887732 2.619482 2.679739 23 C 8.505372 8.404725 6.089228 4.792628 4.887778 24 C 8.791763 8.376047 6.050750 4.834722 4.713084 25 C 10.189206 9.647033 7.336392 6.189852 5.938078 26 C 11.279948 10.865292 8.500158 7.333226 7.179335 27 C 12.569600 12.058057 9.711141 8.584667 8.344886 28 C 12.872851 12.166372 9.906842 8.852486 8.463217 29 C 11.938298 11.099504 8.935610 7.939742 7.447963 30 C 10.575139 9.796224 7.606893 6.570272 6.118853 31 C 14.267922 13.502821 11.268899 10.247564 9.817226 32 H 1.080241 3.137399 4.463143 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062020 4.425231 34 H 5.110785 5.455516 4.160091 2.758290 2.217646 35 H 7.345411 6.894349 6.352766 5.386156 3.812805 36 H 5.942350 4.881281 2.756780 2.175372 2.211875 37 H 9.280264 9.329203 7.031032 5.733476 5.866055 38 H 11.216793 10.978756 8.584376 7.387158 7.378713 39 H 13.423849 12.994157 10.615815 9.476101 9.294744 40 H 12.359428 11.379114 9.330655 8.420099 7.826706 41 H 9.896115 8.990436 6.912966 5.949652 5.389215 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904366 3.175876 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639094 3.741270 4.074191 3.658808 2.644541 22 C 3.098159 4.146369 4.664835 4.599381 3.857610 23 C 4.748969 5.607800 6.339708 6.639384 6.124056 24 C 4.809490 5.543558 5.970528 6.148646 5.720021 25 C 6.041059 6.588688 6.823324 7.024937 6.759417 26 C 7.158741 7.707346 8.051270 8.348513 8.088240 27 C 8.344419 8.780528 8.989931 9.289328 9.132092 28 C 8.571601 8.888157 8.870554 9.091379 9.043255 29 C 7.673183 7.947882 7.781498 7.900347 7.884361 30 C 6.366665 6.747165 6.681292 6.777112 6.654795 31 C 9.926509 10.166042 10.062878 10.287579 10.314739 32 H 5.547841 6.175646 6.866462 6.523640 5.705725 33 H 5.513018 6.113624 6.001938 4.919479 3.920840 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393092 3.715361 2.709104 37 H 5.579821 6.384008 7.202894 7.607925 7.135647 38 H 7.262722 7.902315 8.425700 8.775910 8.434515 39 H 9.230195 9.676616 9.956845 10.306499 10.140670 40 H 8.130293 8.300190 7.946853 7.990522 8.072216 41 H 5.773848 6.113747 5.892994 5.864519 5.763662 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492864 5.521980 4.950445 3.765425 2.422061 30 C 5.133195 4.137144 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295530 7.319424 9.048564 9.453965 10.879266 33 H 5.003086 6.456274 8.792589 8.603296 9.779583 34 H 2.953565 3.063192 4.299885 4.663550 5.987658 35 H 4.923049 5.324874 6.754078 6.299603 6.963269 36 H 1.085130 2.130241 4.480261 3.914097 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632820 3.404748 41 H 4.484931 3.744544 4.035297 2.679157 2.147676 42 H 2.758848 4.154231 6.485963 6.219219 7.372969 43 H 3.082864 4.119965 6.095540 6.159754 7.451675 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228057 13.598475 12.713151 11.340796 33 H 11.050931 12.175549 12.169841 11.034571 9.786465 34 H 6.960830 8.219518 8.620914 7.867452 6.542249 35 H 8.144861 8.962704 8.750745 7.671000 6.703751 36 H 6.255100 7.325347 7.327831 6.258805 4.971135 37 H 2.922569 4.252545 5.282357 5.303573 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736017 9.783824 8.717436 7.449346 43 H 8.518326 9.747078 10.032138 9.150813 7.832893 31 32 33 34 35 31 C 0.000000 32 H 15.005951 0.000000 33 H 13.458596 4.166973 0.000000 34 H 10.007333 5.504144 6.080864 0.000000 35 H 9.852633 7.880569 6.996286 4.191200 0.000000 36 H 8.645964 6.865239 4.864265 3.963093 5.178128 37 H 6.621979 9.745320 9.770934 5.004969 7.557726 38 H 4.582941 11.781759 11.257400 6.905415 8.589096 39 H 2.675683 14.045636 13.147824 9.024870 9.916946 40 H 2.676306 13.174998 11.220798 8.448575 7.758159 41 H 4.595894 10.705865 8.914687 6.105193 5.945726 42 H 11.092679 5.195691 2.573310 4.785259 6.272272 43 H 11.397104 4.810915 3.530603 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279731 0.000000 39 H 8.314092 4.705926 2.453800 0.000000 40 H 6.590635 6.321165 4.956566 4.303187 0.000000 41 H 4.194729 4.776287 4.296264 4.955353 2.475341 42 H 2.491782 7.491344 8.824386 10.690131 8.997675 43 H 3.227621 6.971420 8.518992 10.597363 9.609539 41 42 43 41 H 0.000000 42 H 6.657675 0.000000 43 H 7.235422 1.775805 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): 0.3258607 0.0643690 0.0619615 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 2863.8722554213 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 = 2863.8381074515 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000004 -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 3.22D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1177 221. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001326 -0.000000273 -0.000000112 2 9 -0.000000244 -0.000001660 0.000000021 3 9 -0.000001193 0.000001159 0.000000115 4 8 0.000001085 0.000000625 -0.000000098 5 1 0.000001197 0.000000790 -0.000000110 6 7 0.000000010 0.000001994 0.000000021 7 7 0.000000868 0.000001470 -0.000000104 8 7 0.000000325 0.000001756 0.000000004 9 7 0.000000027 -0.000000138 -0.000000004 10 7 -0.000000981 -0.000001970 0.000000090 11 6 0.000000712 0.000001606 -0.000000140 12 6 -0.000000253 0.000002126 -0.000000028 13 6 0.000000219 0.000001677 -0.000000045 14 6 0.000000435 0.000000978 0.000000021 15 6 -0.000000319 0.000000158 -0.000000040 16 6 -0.000000001 -0.000000452 -0.000000018 17 6 -0.000000445 -0.000001009 0.000000088 18 6 -0.000001248 -0.000000867 0.000000132 19 6 -0.000001538 -0.000000068 0.000000142 20 6 -0.000001007 0.000000368 0.000000106 21 6 -0.000000032 0.000000600 -0.000000048 22 6 0.000000433 0.000000043 -0.000000014 23 6 0.000001190 -0.000000708 -0.000000117 24 6 0.000000524 -0.000000573 -0.000000038 25 6 0.000000182 -0.000000880 -0.000000008 26 6 0.000000632 -0.000001207 -0.000000080 27 6 0.000000343 -0.000001568 -0.000000036 28 6 -0.000000413 -0.000001460 0.000000024 29 6 -0.000000867 -0.000001058 0.000000036 30 6 -0.000000562 -0.000000820 0.000000070 31 6 -0.000000777 -0.000001665 0.000000171 32 1 0.000001031 0.000001443 -0.000000100 33 1 -0.000000708 0.000002362 0.000000062 34 1 0.000000601 -0.000000606 -0.000000050 35 1 -0.000001642 -0.000001343 0.000000143 36 1 -0.000000433 0.000000912 0.000000042 37 1 0.000001646 -0.000001060 -0.000000153 38 1 0.000001252 -0.000001278 -0.000000093 39 1 0.000000721 -0.000001778 -0.000000035 40 1 -0.000001509 -0.000001018 0.000000145 41 1 -0.000000960 -0.000000533 0.000000090 42 1 -0.000000297 0.000001898 0.000000025 43 1 0.000000666 0.000002026 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 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 0.000000097 RMS 0.000000024 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= -1.00D-11 DEPred=-4.67D-11 R= 2.14D-01 Trust test= 2.14D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.49045755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.981841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726943 5.241221 7.313460 2 9 0 -1.081508 8.017196 3.886921 3 9 0 3.942227 9.708329 4.065597 4 8 0 3.113872 5.632785 4.849591 5 1 0 3.282221 5.418406 3.910328 6 7 0 5.206601 7.486684 0.927440 7 7 0 4.349689 6.049026 2.434250 8 7 0 4.957409 7.084175 3.062047 9 7 0 2.067099 7.504718 8.473851 10 7 0 -0.540292 9.410988 15.373968 11 6 0 4.523234 6.339406 1.157375 12 6 0 5.457257 7.928538 2.149198 13 6 0 4.960819 7.154158 4.513298 14 6 0 3.562570 6.916583 5.053937 15 6 0 2.450205 8.030542 4.955526 16 6 0 1.092330 7.559633 4.617177 17 6 0 0.152964 8.435589 4.211317 18 6 0 0.395516 9.854177 4.353816 19 6 0 1.685220 10.264602 4.333249 20 6 0 2.693365 9.394642 4.472604 21 6 0 3.119382 7.537979 6.306972 22 6 0 2.338099 6.871789 7.369180 23 6 0 1.066707 5.465526 8.879428 24 6 0 1.345892 6.720250 9.346061 25 6 0 0.942436 7.281841 10.649985 26 6 0 0.409289 6.470504 11.659542 27 6 0 0.024202 7.012948 12.874880 28 6 0 0.174661 8.386438 13.099315 29 6 0 0.712825 9.206874 12.101847 30 6 0 1.092303 8.653144 10.889228 31 6 0 -0.220646 8.953030 14.357309 32 1 0 4.143898 5.700321 0.373414 33 1 0 5.982958 8.833398 2.414333 34 1 0 0.856069 6.508063 4.713161 35 1 0 -0.443271 10.491861 4.628129 36 1 0 3.765236 8.310257 6.711899 37 1 0 0.508599 4.673553 9.356822 38 1 0 0.301108 5.402510 11.506882 39 1 0 -0.386299 6.377530 13.651164 40 1 0 0.830009 10.270096 12.277867 41 1 0 1.509432 9.282303 10.112235 42 1 0 5.360589 8.120252 4.807240 43 1 0 5.603781 6.364133 4.909157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950727 5.303751 0.000000 4 O 2.854390 4.920708 4.232125 0.000000 5 H 3.745876 5.079014 4.343173 0.978015 0.000000 6 N 7.611267 6.969957 4.047515 4.816610 4.108362 7 N 5.598038 5.956664 4.027135 2.744881 1.927686 8 N 5.648619 6.165993 2.987288 2.949657 2.510104 9 N 2.566249 5.587154 5.273018 4.211310 5.162844 10 N 9.354095 11.583946 12.168017 11.763938 12.726639 11 C 6.850010 6.455892 4.488313 4.014732 3.157072 12 C 6.914226 6.766313 3.022508 4.249007 3.759405 13 C 4.685957 6.135708 2.785992 2.416379 2.488795 14 C 3.358840 4.913322 2.985766 1.375219 1.905510 15 C 3.723342 3.689864 2.415175 2.490164 2.933929 16 C 3.612162 2.338420 3.611516 2.802391 3.143264 17 C 4.722784 1.343208 3.999952 4.126751 4.357319 18 C 5.640174 2.402934 3.561391 5.045335 5.310914 19 C 5.841041 3.592329 2.339906 4.874566 5.120048 20 C 5.123997 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871732 3.226648 2.398699 3.203593 22 C 1.742231 5.013163 4.640350 2.912951 3.868765 23 C 1.714200 6.004246 7.031570 4.523101 5.440834 24 C 2.542478 6.113636 6.599460 4.952431 5.915349 25 C 3.988982 7.097614 7.631564 6.409297 7.373598 26 C 4.704868 8.064017 8.979597 7.375091 8.331324 27 C 6.080110 9.111230 10.010968 8.709545 9.670596 28 C 6.765950 9.304971 9.876741 9.180387 10.144142 29 C 6.299483 8.492347 8.675356 8.434118 9.383776 30 C 4.982981 7.359496 7.469768 7.048867 7.997769 31 C 8.196733 10.547316 11.127413 10.608475 11.571648 32 H 7.363198 6.709509 5.453165 4.593656 3.651264 33 H 7.417469 7.262327 2.767085 4.940250 4.603711 34 H 3.020739 2.591208 4.492818 2.425365 2.778148 35 H 6.284111 2.660959 4.490318 6.026021 6.335177 36 H 3.733028 5.617590 2.998140 3.325857 4.055232 37 H 2.445800 6.605165 8.070678 5.293647 6.157278 38 H 4.432134 8.173862 9.336518 7.230781 8.160571 39 H 6.776687 9.925334 11.032382 9.501238 10.452839 40 H 7.123160 8.895922 8.800163 9.049860 9.978373 41 H 4.920447 6.860612 6.531602 6.602169 7.519051 42 H 5.270042 6.508319 2.254722 3.352167 3.524774 43 H 4.698029 6.962089 3.828316 2.595779 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618613 6.149664 0.000000 10 N 15.666266 14.235553 13.682915 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188465 14.596670 13 C 3.609621 2.432537 1.452941 4.917570 12.381827 14 C 4.478374 2.869664 2.437476 3.778644 11.382379 15 C 4.911108 3.727100 3.281302 3.577971 10.926693 16 C 5.526908 4.202082 4.193248 3.978332 11.036372 17 C 6.101108 5.144526 5.121507 4.764413 11.226610 18 C 6.363303 5.813724 5.491125 5.028801 11.068690 19 C 5.631740 5.336355 4.736908 4.990730 11.295089 20 C 4.746036 4.253404 3.528998 4.469228 11.370863 21 C 5.770484 4.327657 3.756836 2.409102 9.955490 22 C 7.078306 5.392306 5.045521 1.301667 8.877460 23 C 9.190100 7.256636 7.183280 2.307289 7.767120 24 C 9.293314 7.566139 7.257019 1.377054 6.865378 25 C 10.618520 8.979282 8.586960 2.459695 5.389598 26 C 11.799358 10.040438 9.745712 3.737186 4.831677 27 C 13.031616 11.342210 10.983319 4.876917 3.509229 28 C 13.201686 11.689224 11.194521 5.074807 2.595170 29 C 12.166366 10.800982 10.209815 4.230100 3.509806 30 C 10.840909 9.427547 8.869355 2.846604 4.832451 31 C 14.559072 13.095057 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147052 33 H 2.151098 3.228110 2.128630 7.336014 14.520280 34 H 5.849489 4.196371 4.458595 4.074642 11.136858 35 H 7.392378 6.893791 6.575126 5.478554 10.800497 36 H 6.017955 4.873708 4.030629 2.576245 9.735533 37 H 10.051837 8.035415 8.076336 3.350232 7.729781 38 H 11.846192 9.955985 9.788993 4.091122 5.632957 39 H 13.942881 12.180174 11.882085 5.839031 3.491938 40 H 12.479349 11.273969 10.588525 4.862946 3.493083 41 H 10.062494 8.801852 8.150182 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171365 43 H 4.155953 2.792347 2.085203 5.149379 12.511803 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645787 4.114395 2.695700 1.577322 0.000000 16 C 5.022975 5.027882 3.891068 2.589664 1.476503 17 C 5.728857 5.713577 4.984850 3.826590 2.448515 18 C 6.293560 5.847192 5.306367 4.376055 2.812374 19 C 5.792034 4.945255 4.520712 3.905518 2.442019 20 C 4.865556 3.897022 3.187911 2.689655 1.467348 21 C 5.470441 4.785946 2.599130 1.467190 1.586450 22 C 6.606418 6.172040 3.887731 2.619482 2.679739 23 C 8.505372 8.404722 6.089227 4.792628 4.887779 24 C 8.791764 8.376044 6.050750 4.834722 4.713085 25 C 10.189207 9.647031 7.336391 6.189852 5.938079 26 C 11.279948 10.865288 8.500154 7.333225 7.179338 27 C 12.569601 12.058053 9.711137 8.584666 8.344888 28 C 12.872853 12.166370 9.906842 8.852486 8.463218 29 C 11.938301 11.099504 8.935613 7.939742 7.447962 30 C 10.575142 9.796224 7.606896 6.570273 6.118852 31 C 14.267925 13.502820 11.268899 10.247564 9.817227 32 H 1.080241 3.137399 4.463143 4.870783 5.412419 33 H 3.151307 1.079551 2.875807 4.062015 4.425222 34 H 5.110788 5.455510 4.160091 2.758290 2.217646 35 H 7.345419 6.894342 6.352766 5.386156 3.812805 36 H 5.942352 4.881279 2.756779 2.175371 2.211876 37 H 9.280263 9.329201 7.031031 5.733476 5.866056 38 H 11.216792 10.978750 8.584370 7.387155 7.378716 39 H 13.423849 12.994152 10.615810 9.476099 9.294747 40 H 12.359432 11.379115 9.330659 8.420101 7.826705 41 H 9.896118 8.990437 6.912971 5.949654 5.389212 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904364 3.175879 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741270 4.074192 3.658808 2.644540 22 C 3.098160 4.146370 4.664835 4.599382 3.857610 23 C 4.748972 5.607804 6.339710 6.639386 6.124057 24 C 4.809491 5.543560 5.970530 6.148647 5.720021 25 C 6.041060 6.588690 6.823326 7.024938 6.759417 26 C 7.158747 7.707354 8.051278 8.348518 8.088242 27 C 8.344425 8.780536 8.989939 9.289333 9.132094 28 C 8.571603 8.888160 8.870557 9.091380 9.043256 29 C 7.673181 7.947879 7.781495 7.900345 7.884360 30 C 6.366662 6.747161 6.681288 6.777109 6.654794 31 C 9.926512 10.166045 10.062882 10.287581 10.314740 32 H 5.547849 6.175657 6.866475 6.523653 5.705736 33 H 5.513007 6.113611 6.001924 4.919466 3.920829 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393092 3.715361 2.709103 37 H 5.579824 6.384012 7.202897 7.607927 7.135648 38 H 7.262731 7.902328 8.425712 8.775917 8.434517 39 H 9.230202 9.676627 9.956857 10.306506 10.140673 40 H 8.130289 8.300182 7.946846 7.990518 8.072214 41 H 5.773840 6.113735 5.892983 5.864511 5.763658 42 H 4.309113 5.251087 5.278640 4.281500 2.974918 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319426 9.048564 9.453967 10.879268 33 H 5.003081 6.456269 8.792585 8.603292 9.779579 34 H 2.953565 3.063192 4.299888 4.663552 5.987660 35 H 4.923050 5.324875 6.754082 6.299606 6.963272 36 H 1.085130 2.130241 4.480261 3.914097 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070743 4.653155 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484934 3.744545 4.035296 2.679157 2.147676 42 H 2.758849 4.154231 6.485963 6.219219 7.372970 43 H 3.082863 4.119964 6.095539 6.159753 7.451673 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228059 13.598478 12.713155 11.340800 33 H 11.050925 12.175543 12.169837 11.034569 9.786462 34 H 6.960836 8.219524 8.620916 7.867450 6.542246 35 H 8.144872 8.962715 8.750750 7.670997 6.703747 36 H 6.255097 7.325345 7.327831 6.258807 4.971139 37 H 2.922570 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613425 9.736014 9.783824 8.717439 7.449350 43 H 8.518319 9.747072 10.032136 9.150815 7.832896 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458592 4.166973 0.000000 34 H 10.007336 5.504150 6.080854 0.000000 35 H 9.852639 7.880582 6.996271 4.191200 0.000000 36 H 8.645964 6.865242 4.864262 3.963094 5.178129 37 H 6.621978 9.745321 9.770930 5.004973 7.557731 38 H 4.582942 11.781759 11.257392 6.905424 8.589111 39 H 2.675683 14.045638 13.147817 9.024878 9.916961 40 H 2.676306 13.175003 11.220797 8.448571 7.758151 41 H 4.595894 10.705870 8.914687 6.105186 5.945712 42 H 11.092679 5.195692 2.573310 4.785259 6.272272 43 H 11.397101 4.810912 3.530608 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591437 2.279735 0.000000 39 H 8.314089 4.705928 2.453800 0.000000 40 H 6.590639 6.321163 4.956566 4.303187 0.000000 41 H 4.194736 4.776285 4.296264 4.955353 2.475341 42 H 2.491782 7.491344 8.824380 10.690126 8.997680 43 H 3.227620 6.971418 8.518981 10.597354 9.609544 41 42 43 41 H 0.000000 42 H 6.657683 0.000000 43 H 7.235429 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8720593155 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 = 2863.8379113506 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001286 -0.000000264 -0.000000136 2 9 -0.000000258 -0.000001658 0.000000044 3 9 -0.000001163 0.000001175 0.000000058 4 8 0.000001078 0.000000626 -0.000000120 5 1 0.000001199 0.000000799 -0.000000104 6 7 0.000000035 0.000001984 -0.000000006 7 7 0.000000811 0.000001503 -0.000000098 8 7 0.000000300 0.000001766 0.000000046 9 7 0.000000125 -0.000000157 -0.000000001 10 7 -0.000001005 -0.000001938 0.000000150 11 6 0.000000667 0.000001660 -0.000000145 12 6 -0.000000173 0.000002050 -0.000000044 13 6 0.000000257 0.000001690 -0.000000051 14 6 0.000000442 0.000000927 -0.000000015 15 6 -0.000000275 0.000000105 0.000000062 16 6 0.000000015 -0.000000454 -0.000000012 17 6 -0.000000472 -0.000001013 0.000000038 18 6 -0.000001279 -0.000000816 0.000000104 19 6 -0.000001561 -0.000000088 0.000000128 20 6 -0.000000977 0.000000373 0.000000154 21 6 -0.000000100 0.000000661 -0.000000072 22 6 0.000000456 0.000000046 0.000000021 23 6 0.000001240 -0.000000740 -0.000000104 24 6 0.000000461 -0.000000558 -0.000000063 25 6 0.000000202 -0.000000875 -0.000000021 26 6 0.000000617 -0.000001228 -0.000000041 27 6 0.000000328 -0.000001436 -0.000000018 28 6 -0.000000453 -0.000001387 0.000000120 29 6 -0.000000894 -0.000001132 0.000000174 30 6 -0.000000550 -0.000000803 0.000000081 31 6 -0.000000691 -0.000001796 -0.000000095 32 1 0.000001023 0.000001447 -0.000000099 33 1 -0.000000707 0.000002366 0.000000071 34 1 0.000000600 -0.000000619 -0.000000050 35 1 -0.000001631 -0.000001369 0.000000160 36 1 -0.000000443 0.000000926 0.000000062 37 1 0.000001636 -0.000001056 -0.000000154 38 1 0.000001188 -0.000001275 -0.000000127 39 1 0.000000666 -0.000001768 -0.000000080 40 1 -0.000001452 -0.000001048 0.000000150 41 1 -0.000000907 -0.000000538 0.000000090 42 1 -0.000000312 0.000001890 0.000000022 43 1 0.000000672 0.000002020 -0.000000080 ------------------------------------------------------------------- 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 0.000000230 RMS 0.000000049 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= 2.27D-11 DEPred=-1.98D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.50369225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 -0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16544 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 -0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 0.00000 0.00000 0.00000 0.00000 2.16551 A40 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12873 -0.00000 0.00000 0.00001 0.00001 2.12874 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99236 0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 -0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00001 0.00001 3.13212 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 0.00001 0.00001 3.12303 D5 -0.84908 -0.00000 0.00000 -0.00002 -0.00002 -0.84910 D6 1.67929 0.00000 0.00000 -0.00002 -0.00002 1.67927 D7 2.90133 -0.00000 0.00000 -0.00002 -0.00002 2.90131 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D12 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 -0.00000 0.00000 -0.00000 -0.00000 3.11781 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11956 0.00000 0.00000 0.00000 0.00000 -3.11956 D19 0.02016 0.00000 0.00000 0.00000 0.00000 0.02016 D20 -0.84153 0.00000 0.00000 0.00002 0.00002 -0.84151 D21 -2.99561 0.00000 0.00000 0.00002 0.00002 -2.99560 D22 1.21467 0.00000 0.00000 0.00002 0.00002 1.21469 D23 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D60 -2.57334 -0.00000 0.00000 -0.00000 -0.00000 -2.57335 D61 2.28090 -0.00000 0.00000 0.00000 0.00000 2.28091 D62 -0.05633 -0.00000 0.00000 0.00000 0.00000 -0.05632 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 -0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24744 D75 -0.05159 -0.00000 0.00000 -0.00005 -0.00005 -0.05164 D76 3.07315 0.00000 0.00000 -0.00004 -0.00004 3.07311 D77 1.28490 -0.00000 0.00000 -0.00004 -0.00004 1.28486 D78 -1.87355 -0.00000 0.00000 -0.00004 -0.00004 -1.87358 D79 -2.66940 -0.00000 0.00000 -0.00004 -0.00004 -2.66944 D80 0.45534 -0.00000 0.00000 -0.00004 -0.00004 0.45530 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 0.00000 0.00000 -0.00001 -0.00001 -3.12200 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95247 -0.00000 0.00000 -0.00008 -0.00008 -2.95255 D86 0.18973 -0.00000 0.00000 -0.00008 -0.00008 0.18965 D87 0.19968 -0.00000 0.00000 -0.00008 -0.00008 0.19960 D88 -2.94131 -0.00000 0.00000 -0.00008 -0.00008 -2.94139 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12039 D93 3.13400 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00700 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000401 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.845488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726907 5.241241 7.313451 2 9 0 -1.081511 8.017108 3.886842 3 9 0 3.942189 9.708336 4.065586 4 8 0 3.113894 5.632787 4.849611 5 1 0 3.282244 5.418406 3.910348 6 7 0 5.206627 7.486704 0.927460 7 7 0 4.349701 6.049051 2.434267 8 7 0 4.957420 7.084200 3.062067 9 7 0 2.067090 7.504725 8.473857 10 7 0 -0.540221 9.410978 15.374007 11 6 0 4.523254 6.339429 1.157393 12 6 0 5.457276 7.928560 2.149220 13 6 0 4.960819 7.154187 4.513318 14 6 0 3.562568 6.916596 5.053946 15 6 0 2.450183 8.030531 4.955509 16 6 0 1.092323 7.559593 4.617141 17 6 0 0.152948 8.435527 4.211255 18 6 0 0.395470 9.854121 4.353742 19 6 0 1.685167 10.264571 4.333194 20 6 0 2.693326 9.394631 4.472576 21 6 0 3.119353 7.537998 6.306969 22 6 0 2.338078 6.871803 7.369179 23 6 0 1.066681 5.465540 8.879424 24 6 0 1.345881 6.720259 9.346065 25 6 0 0.942440 7.281845 10.649996 26 6 0 0.409201 6.470524 11.659518 27 6 0 0.024133 7.012964 12.874863 28 6 0 0.174699 8.386436 13.099341 29 6 0 0.712953 9.206856 12.101908 30 6 0 1.092413 8.653129 10.889282 31 6 0 -0.220590 8.953025 14.357342 32 1 0 4.143922 5.700344 0.373430 33 1 0 5.982977 8.833420 2.414357 34 1 0 0.856079 6.508020 4.713133 35 1 0 -0.443333 10.491792 4.628035 36 1 0 3.765186 8.310295 6.711894 37 1 0 0.508573 4.673566 9.356815 38 1 0 0.300929 5.402544 11.506824 39 1 0 -0.386441 6.377558 13.651118 40 1 0 0.830221 10.270062 12.277961 41 1 0 1.509610 9.282277 10.112316 42 1 0 5.360574 8.120287 4.807259 43 1 0 5.603787 6.364170 4.909184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228221 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854391 4.920705 4.232124 0.000000 5 H 3.745873 5.078992 4.343170 0.978015 0.000000 6 N 7.611270 6.969932 4.047504 4.816618 4.108373 7 N 5.598039 5.956617 4.027113 2.744882 1.927691 8 N 5.648626 6.165976 2.987279 2.949661 2.510112 9 N 2.566248 5.587211 5.273021 4.211308 5.162841 10 N 9.354098 11.584076 12.168024 11.763937 12.726639 11 C 6.850009 6.455842 4.488292 4.014737 3.157080 12 C 6.914233 6.766307 3.022508 4.249014 3.759416 13 C 4.685968 6.135704 2.785992 2.416378 2.488799 14 C 3.358844 4.913322 2.985763 1.375219 1.905510 15 C 3.723327 3.689864 2.415176 2.490162 2.933919 16 C 3.612138 2.338420 3.611516 2.802388 3.143245 17 C 4.722757 1.343208 3.999951 4.126748 4.357298 18 C 5.640148 2.402934 3.561390 5.045332 5.310897 19 C 5.841020 3.592329 2.339906 4.874564 5.120035 20 C 5.123982 4.060794 1.350449 3.804012 4.058730 21 C 2.868276 4.871736 3.226643 2.398698 3.203591 22 C 1.742231 5.013180 4.640347 2.912950 3.868762 23 C 1.714200 6.004256 7.031565 4.523102 5.440832 24 C 2.542478 6.113686 6.599461 4.952430 5.915347 25 C 3.988983 7.097692 7.631567 6.409296 7.373597 26 C 4.704868 8.064033 8.979601 7.375093 8.331323 27 C 6.080111 9.111271 10.010972 8.709546 9.670596 28 C 6.765953 9.305084 9.876747 9.180386 10.144142 29 C 6.299486 8.492521 8.675363 8.434115 9.383776 30 C 4.982984 7.359662 7.469773 7.048864 7.997768 31 C 8.196736 10.547440 11.127419 10.608474 11.571648 32 H 7.363194 6.709442 5.453138 4.593661 3.651270 33 H 7.417480 7.262339 2.767102 4.940258 4.603723 34 H 3.020716 2.591208 4.492819 2.425363 2.778128 35 H 6.284083 2.660959 4.490318 6.026018 6.335159 36 H 3.733034 5.617593 2.998132 3.325858 4.055233 37 H 2.445799 6.605168 8.070672 5.293647 6.157275 38 H 4.432134 8.173812 9.336523 7.230787 8.160572 39 H 6.776687 9.925337 11.032386 9.501240 10.452837 40 H 7.123163 8.896145 8.800170 9.049855 9.978373 41 H 4.920451 6.860838 6.531609 6.602165 7.519051 42 H 5.270051 6.508323 2.254728 3.352167 3.524778 43 H 4.698049 6.962083 3.828317 2.595773 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618605 6.149659 0.000000 10 N 15.666263 14.235545 13.682902 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805210 15.400822 12 C 1.323162 2.200120 1.340183 7.188465 14.596661 13 C 3.609621 2.432538 1.452941 4.917562 12.381806 14 C 4.478374 2.869656 2.437475 3.778643 11.382376 15 C 4.911100 3.727075 3.281295 3.577989 10.926722 16 C 5.526894 4.202045 4.193236 3.978371 11.036439 17 C 6.101085 5.144481 5.121491 4.764462 11.226710 18 C 6.363277 5.813680 5.491109 5.028848 11.068791 19 C 5.631718 5.336316 4.736894 4.990761 11.295155 20 C 4.746020 4.253373 3.528987 4.469247 11.370897 21 C 5.770481 4.327648 3.756835 2.409101 9.955487 22 C 7.078306 5.392300 5.045520 1.301667 8.877460 23 C 9.190103 7.256635 7.183283 2.307288 7.767124 24 C 9.293315 7.566135 7.257017 1.377054 6.865380 25 C 10.618520 8.979276 8.586955 2.459694 5.389599 26 C 11.799363 10.040439 9.745719 3.737192 4.831677 27 C 13.031619 11.342209 10.983322 4.876921 3.509229 28 C 13.201685 11.689217 11.194512 5.074806 2.595170 29 C 12.166360 10.800969 10.209794 4.230093 3.509807 30 C 10.840904 9.427535 8.869335 2.846595 4.832452 31 C 14.559069 13.095050 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131391 8.554878 16.147053 33 H 2.151098 3.228110 2.128630 7.336016 14.520269 34 H 5.849479 4.196340 4.458587 4.074680 11.136923 35 H 7.392351 6.893746 6.575110 5.478607 10.800624 36 H 6.017951 4.873702 4.030629 2.576234 9.735514 37 H 10.051840 8.035415 8.076339 3.350232 7.729789 38 H 11.846204 9.955994 9.789014 4.091135 5.632955 39 H 13.942886 12.180176 11.882095 5.839037 3.491938 40 H 12.479338 11.273952 10.588494 4.862936 3.493084 41 H 10.062485 8.801835 8.150150 2.480932 5.648341 42 H 3.934205 3.308017 2.069228 4.966879 12.171336 43 H 4.155953 2.792355 2.085204 5.149367 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481024 2.536746 0.000000 14 C 4.054524 3.612675 1.517838 0.000000 15 C 4.645765 4.114397 2.695701 1.577321 0.000000 16 C 5.022943 5.027881 3.891066 2.589664 1.476503 17 C 5.728811 5.713571 4.984847 3.826590 2.448515 18 C 6.293513 5.847186 5.306366 4.376054 2.812374 19 C 5.791994 4.945250 4.520711 3.905516 2.442019 20 C 4.865525 3.897020 3.187911 2.689653 1.467349 21 C 5.470433 4.785948 2.599133 1.467190 1.586449 22 C 6.606414 6.172042 3.887731 2.619482 2.679743 23 C 8.505372 8.404727 6.089230 4.792630 4.887777 24 C 8.791763 8.376045 6.050745 4.834722 4.713097 25 C 10.189205 9.647029 7.336381 6.189851 5.938098 26 C 11.279949 10.865297 8.500164 7.333231 7.179343 27 C 12.569600 12.058058 9.711141 8.584670 8.344898 28 C 12.872851 12.166364 9.906825 8.852483 8.463244 29 C 11.938297 11.099488 8.935576 7.939733 7.448002 30 C 10.575138 9.796209 7.606860 6.570263 6.118891 31 C 14.267922 13.502812 11.268879 10.247561 9.817255 32 H 1.080241 3.137399 4.463144 4.870777 5.412390 33 H 3.151307 1.079551 2.875807 4.062022 4.425236 34 H 5.110762 5.455510 4.160090 2.758292 2.217646 35 H 7.345370 6.894336 6.352766 5.386156 3.812805 36 H 5.942345 4.881279 2.756785 2.175372 2.211874 37 H 9.280264 9.329205 7.031034 5.733477 5.866052 38 H 11.216796 10.978772 8.584403 7.387170 7.378709 39 H 13.423849 12.994164 10.615825 9.476107 9.294750 40 H 12.359426 11.379089 9.330606 8.420087 7.826755 41 H 9.896114 8.990413 6.912915 5.949638 5.389268 42 H 4.146575 2.666699 1.086073 2.177740 2.915546 43 H 3.904370 3.175875 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639097 3.741274 4.074194 3.658807 2.644538 22 C 3.098172 4.146385 4.664848 4.599388 3.857612 23 C 4.748976 5.607810 6.339713 6.639384 6.124054 24 C 4.809521 5.543600 5.970566 6.148669 5.720033 25 C 6.041105 6.588753 6.823386 7.024976 6.759437 26 C 7.158757 7.707368 8.051290 8.348527 8.088249 27 C 8.344447 8.780568 8.989970 9.289353 9.132106 28 C 8.571663 8.888248 8.870645 9.091437 9.043286 29 C 7.673274 7.948016 7.781634 7.900435 7.884405 30 C 6.366755 6.747295 6.681421 6.777196 6.654838 31 C 9.926575 10.166140 10.062977 10.287643 10.314772 32 H 5.547806 6.175597 6.866414 6.523601 5.705697 33 H 5.513020 6.113624 6.001939 4.919482 3.920845 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715358 2.709099 37 H 5.579823 6.384012 7.202894 7.607922 7.135643 38 H 7.262706 7.902292 8.425679 8.775898 8.434511 39 H 9.230205 9.676631 9.956860 10.306509 10.140677 40 H 8.130406 8.300360 7.947029 7.990638 8.072273 41 H 5.773969 6.113922 5.893173 5.864638 5.763721 42 H 4.309117 5.251092 5.278647 4.281508 2.974925 43 H 4.676285 5.872757 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093784 4.721080 3.028398 2.508346 1.400614 27 C 7.279648 5.973845 4.409644 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794430 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133186 4.137140 3.768409 2.486313 1.400061 31 C 8.829837 7.727399 6.620211 5.705433 4.229645 32 H 6.295522 7.319419 9.048563 9.453964 10.879267 33 H 5.003088 6.456275 8.792592 8.603295 9.779578 34 H 2.953570 3.063207 4.299896 4.663584 5.987705 35 H 4.923053 5.324889 6.754085 6.299647 6.963343 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211369 2.943412 38 H 6.288257 4.840332 2.737440 2.738098 2.162744 39 H 8.220325 6.865132 5.070740 4.653156 3.404466 40 H 6.953923 6.157755 5.889771 4.632821 3.404748 41 H 4.484914 3.744536 4.035305 2.679158 2.147676 42 H 2.758851 4.154230 6.485963 6.219212 7.372955 43 H 3.082870 4.119966 6.095545 6.159746 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912896 13.228056 13.598479 12.713157 11.340802 33 H 11.050939 12.175552 12.169830 11.034548 9.786444 34 H 6.960846 8.219546 8.620975 7.867541 6.542336 35 H 8.144886 8.962753 8.750858 7.671170 6.703910 36 H 6.255107 7.325348 7.327814 6.258769 4.971098 37 H 2.922563 4.252543 5.282364 5.303586 4.304212 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407879 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613434 9.736015 9.783800 8.717391 7.449303 43 H 8.518335 9.747077 10.032109 9.150759 7.832841 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007399 5.504114 6.080866 0.000000 35 H 9.852758 7.880517 6.996287 4.191200 0.000000 36 H 8.645946 6.865232 4.864266 3.963098 5.178130 37 H 6.621987 9.745319 9.770937 5.004975 7.557728 38 H 4.582941 11.781755 11.257422 6.905397 8.589070 39 H 2.675684 14.045633 13.147834 9.024880 9.916965 40 H 2.676306 13.175007 11.220763 8.448684 7.758381 41 H 4.595894 10.705875 8.914655 6.105309 5.945945 42 H 11.092652 5.195692 2.573311 4.785263 6.272280 43 H 11.397071 4.810919 3.530601 4.753931 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591468 2.279707 0.000000 39 H 8.314103 4.705919 2.453798 0.000000 40 H 6.590585 6.321181 4.956565 4.303186 0.000000 41 H 4.194668 4.776304 4.296265 4.955352 2.475340 42 H 2.491787 7.491345 8.824415 10.690141 8.997612 43 H 3.227634 6.971425 8.519031 10.597378 9.609464 41 42 43 41 H 0.000000 42 H 6.657610 0.000000 43 H 7.235345 1.775806 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): 0.3258596 0.0643687 0.0619616 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 2863.8715525871 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 = 2863.8374046300 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000050 -0.000046 0.000029 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 3.22D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2253 183. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001300 -0.000000408 -0.000000128 2 9 -0.000000269 -0.000001681 -0.000000007 3 9 -0.000001093 0.000001101 0.000000094 4 8 0.000001220 0.000000609 -0.000000199 5 1 0.000001226 0.000000926 0.000000065 6 7 0.000000069 0.000002346 -0.000000129 7 7 0.000000783 0.000001216 -0.000000001 8 7 0.000000269 0.000001782 -0.000000367 9 7 0.000000058 -0.000000071 0.000000016 10 7 -0.000001039 -0.000001858 0.000000146 11 6 0.000000769 0.000001557 0.000000317 12 6 -0.000000188 0.000002050 -0.000000083 13 6 0.000000148 0.000001807 -0.000000084 14 6 -0.000000036 0.000000561 -0.000000058 15 6 0.000000005 0.000000511 -0.000000173 16 6 -0.000000069 -0.000000405 0.000000075 17 6 -0.000000454 -0.000001104 0.000000126 18 6 -0.000001306 -0.000000778 0.000000139 19 6 -0.000001624 0.000000071 0.000000035 20 6 -0.000001139 0.000000159 0.000000327 21 6 0.000000304 0.000000452 0.000000044 22 6 0.000000221 0.000000167 -0.000000025 23 6 0.000001210 -0.000000776 -0.000000207 24 6 0.000000533 -0.000000525 -0.000000048 25 6 0.000000109 -0.000000849 -0.000000008 26 6 0.000000676 -0.000001340 -0.000000103 27 6 0.000000264 -0.000001488 0.000000145 28 6 -0.000000425 -0.000001446 -0.000000060 29 6 -0.000000876 -0.000000928 0.000000096 30 6 -0.000000603 -0.000000827 0.000000028 31 6 -0.000000659 -0.000001894 0.000000098 32 1 0.000001066 0.000001458 -0.000000053 33 1 -0.000000720 0.000002320 0.000000069 34 1 0.000000641 -0.000000550 -0.000000088 35 1 -0.000001594 -0.000001382 0.000000153 36 1 -0.000000375 0.000000821 0.000000008 37 1 0.000001652 -0.000001011 -0.000000156 38 1 0.000001291 -0.000001238 -0.000000079 39 1 0.000000737 -0.000001773 -0.000000075 40 1 -0.000001494 -0.000001056 0.000000126 41 1 -0.000000950 -0.000000533 0.000000094 42 1 -0.000000308 0.000001924 0.000000015 43 1 0.000000672 0.000002083 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 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 0.000000247 RMS 0.000000073 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= 1.32D-11 DEPred=-4.85D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.53389107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59153 0.40847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99795 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 -0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 -0.00000 0.00000 -0.00000 2.64678 R38 2.64573 0.00000 -0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 0.00000 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0.02181 -0.00000 0.00000 -0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.189880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241234 7.313453 2 9 0 -1.081510 8.017142 3.886870 3 9 0 3.942203 9.708335 4.065591 4 8 0 3.113885 5.632787 4.849603 5 1 0 3.282238 5.418406 3.910341 6 7 0 5.206617 7.486694 0.927452 7 7 0 4.349703 6.049037 2.434263 8 7 0 4.957417 7.084190 3.062060 9 7 0 2.067092 7.504723 8.473854 10 7 0 -0.540242 9.410980 15.373995 11 6 0 4.523252 6.339415 1.157388 12 6 0 5.457266 7.928552 2.149211 13 6 0 4.960819 7.154178 4.513311 14 6 0 3.562568 6.916592 5.053942 15 6 0 2.450191 8.030536 4.955514 16 6 0 1.092325 7.559610 4.617153 17 6 0 0.152954 8.435552 4.211278 18 6 0 0.395487 9.854144 4.353770 19 6 0 1.685186 10.264584 4.333215 20 6 0 2.693340 9.394637 4.472587 21 6 0 3.119362 7.537992 6.306970 22 6 0 2.338084 6.871799 7.369178 23 6 0 1.066687 5.465536 8.879424 24 6 0 1.345883 6.720256 9.346062 25 6 0 0.942437 7.281843 10.649991 26 6 0 0.409235 6.470516 11.659527 27 6 0 0.024161 7.012957 12.874870 28 6 0 0.174687 8.386436 13.099332 29 6 0 0.712905 9.206862 12.101885 30 6 0 1.092370 8.653134 10.889261 31 6 0 -0.220607 8.953025 14.357331 32 1 0 4.143922 5.700327 0.373426 33 1 0 5.982963 8.833415 2.414346 34 1 0 0.856075 6.508037 4.713141 35 1 0 -0.443310 10.491819 4.628070 36 1 0 3.765203 8.310281 6.711896 37 1 0 0.508578 4.673562 9.356815 38 1 0 0.300997 5.402531 11.506846 39 1 0 -0.386384 6.377546 13.651136 40 1 0 0.830142 10.270074 12.277927 41 1 0 1.509541 9.282287 10.112285 42 1 0 5.360578 8.120276 4.807252 43 1 0 5.603785 6.364159 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228231 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745875 5.079004 4.343172 0.978015 0.000000 6 N 7.611268 6.969941 4.047511 4.816613 4.108366 7 N 5.598039 5.956642 4.027127 2.744881 1.927688 8 N 5.648624 6.165984 2.987285 2.949659 2.510108 9 N 2.566248 5.587189 5.273019 4.211308 5.162843 10 N 9.354097 11.584031 12.168020 11.763937 12.726639 11 C 6.850009 6.455866 4.488306 4.014734 3.157075 12 C 6.914229 6.766306 3.022508 4.249010 3.759409 13 C 4.685965 6.135705 2.785992 2.416379 2.488797 14 C 3.358843 4.913322 2.985765 1.375219 1.905510 15 C 3.723332 3.689863 2.415176 2.490163 2.933924 16 C 3.612146 2.338420 3.611516 2.802389 3.143255 17 C 4.722765 1.343208 3.999952 4.126750 4.357309 18 C 5.640156 2.402934 3.561391 5.045334 5.310906 19 C 5.841027 3.592329 2.339906 4.874565 5.120043 20 C 5.123987 4.060794 1.350449 3.804013 4.058735 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013173 4.640347 2.912950 3.868763 23 C 1.714200 6.004252 7.031566 4.523102 5.440834 24 C 2.542478 6.113667 6.599460 4.952431 5.915349 25 C 3.988983 7.097664 7.631565 6.409297 7.373598 26 C 4.704868 8.064029 8.979599 7.375093 8.331324 27 C 6.080111 9.111259 10.010969 8.709546 9.670597 28 C 6.765952 9.305045 9.876744 9.180387 10.144142 29 C 6.299485 8.492457 8.675359 8.434117 9.383777 30 C 4.982983 7.359601 7.469770 7.048865 7.997769 31 C 8.196735 10.547397 11.127416 10.608474 11.571649 32 H 7.363195 6.709475 5.453155 4.593658 3.651266 33 H 7.417474 7.262328 2.767092 4.940253 4.603716 34 H 3.020725 2.591208 4.492818 2.425364 2.778137 35 H 6.284092 2.660958 4.490318 6.026020 6.335169 36 H 3.733032 5.617591 2.998135 3.325858 4.055232 37 H 2.445799 6.605165 8.070673 5.293647 6.157277 38 H 4.432134 8.173833 9.336520 7.230785 8.160572 39 H 6.776687 9.925340 11.032384 9.501239 10.452838 40 H 7.123162 8.896063 8.800166 9.049857 9.978374 41 H 4.920450 6.860753 6.531605 6.602167 7.519052 42 H 5.270049 6.508320 2.254723 3.352167 3.524776 43 H 4.698043 6.962086 3.828316 2.595777 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618610 6.149662 0.000000 10 N 15.666264 14.235550 13.682906 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805212 15.400824 12 C 1.323162 2.200120 1.340183 7.188464 14.596664 13 C 3.609621 2.432537 1.452941 4.917565 12.381812 14 C 4.478374 2.869661 2.437475 3.778643 11.382377 15 C 4.911103 3.727089 3.281299 3.577982 10.926712 16 C 5.526899 4.202065 4.193242 3.978357 11.036416 17 C 6.101094 5.144505 5.121498 4.764444 11.226675 18 C 6.363288 5.813705 5.491117 5.028830 11.068755 19 C 5.631729 5.336339 4.736902 4.990749 11.295131 20 C 4.746029 4.253392 3.528994 4.469239 11.370884 21 C 5.770482 4.327653 3.756836 2.409101 9.955487 22 C 7.078306 5.392303 5.045521 1.301667 8.877459 23 C 9.190100 7.256636 7.183282 2.307288 7.767123 24 C 9.293314 7.566138 7.257018 1.377054 6.865379 25 C 10.618519 8.979280 8.586957 2.459695 5.389598 26 C 11.799361 10.040439 9.745716 3.737190 4.831677 27 C 13.031618 11.342210 10.983320 4.876919 3.509229 28 C 13.201686 11.689221 11.194515 5.074806 2.595170 29 C 12.166362 10.800976 10.209802 4.230096 3.509806 30 C 10.840906 9.427541 8.869343 2.846599 4.832451 31 C 14.559070 13.095054 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147055 33 H 2.151098 3.228110 2.128630 7.336014 14.520271 34 H 5.849480 4.196355 4.458590 4.074666 11.136902 35 H 7.392363 6.893771 6.575118 5.478587 10.800579 36 H 6.017953 4.873706 4.030630 2.576238 9.735520 37 H 10.051837 8.035415 8.076338 3.350232 7.729786 38 H 11.846198 9.955991 9.789006 4.091130 5.632956 39 H 13.942884 12.180176 11.882091 5.839035 3.491939 40 H 12.479343 11.273960 10.588506 4.862940 3.493083 41 H 10.062489 8.801844 8.150163 2.480939 5.648341 42 H 3.934205 3.308017 2.069228 4.966883 12.171345 43 H 4.155954 2.792350 2.085203 5.149370 12.511779 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612673 1.517839 0.000000 15 C 4.645777 4.114394 2.695700 1.577322 0.000000 16 C 5.022959 5.027879 3.891067 2.589664 1.476503 17 C 5.728834 5.713571 4.984848 3.826590 2.448515 18 C 6.293538 5.847186 5.306366 4.376055 2.812374 19 C 5.792016 4.945251 4.520712 3.905517 2.442020 20 C 4.865543 3.897021 3.187911 2.689654 1.467348 21 C 5.470437 4.785947 2.599132 1.467190 1.586449 22 C 6.606416 6.172040 3.887732 2.619482 2.679741 23 C 8.505371 8.404724 6.089230 4.792629 4.887778 24 C 8.791763 8.376044 6.050747 4.834722 4.713092 25 C 10.189206 9.647029 7.336385 6.189851 5.938091 26 C 11.279949 10.865293 8.500160 7.333229 7.179342 27 C 12.569601 12.058056 9.711138 8.584668 8.344896 28 C 12.872853 12.166365 9.906830 8.852484 8.463235 29 C 11.938301 11.099494 8.935589 7.939737 7.447988 30 C 10.575141 9.796214 7.606873 6.570267 6.118877 31 C 14.267924 13.502814 11.268885 10.247562 9.817245 32 H 1.080241 3.137399 4.463143 4.870780 5.412405 33 H 3.151307 1.079551 2.875807 4.062018 4.425226 34 H 5.110773 5.455507 4.160090 2.758291 2.217646 35 H 7.345396 6.894337 6.352766 5.386156 3.812805 36 H 5.942349 4.881279 2.756782 2.175372 2.211875 37 H 9.280263 9.329203 7.031034 5.733476 5.866053 38 H 11.216794 10.978762 8.584390 7.387164 7.378712 39 H 13.423849 12.994158 10.615818 9.476104 9.294750 40 H 12.359431 11.379099 9.330625 8.420092 7.826737 41 H 9.896117 8.990422 6.912936 5.949645 5.389248 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904367 3.175878 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741272 4.074193 3.658808 2.644539 22 C 3.098167 4.146378 4.664842 4.599385 3.857610 23 C 4.748974 5.607806 6.339711 6.639384 6.124054 24 C 4.809510 5.543585 5.970552 6.148660 5.720027 25 C 6.041089 6.588730 6.823363 7.024961 6.759429 26 C 7.158754 7.707364 8.051286 8.348524 8.088246 27 C 8.344441 8.780558 8.989960 9.289346 9.132101 28 C 8.571642 8.888217 8.870613 9.091416 9.043274 29 C 7.673240 7.947966 7.781582 7.900401 7.884388 30 C 6.366721 6.747245 6.681371 6.777163 6.654821 31 C 9.926553 10.166107 10.062943 10.287620 10.314760 32 H 5.547828 6.175628 6.866447 6.523631 5.705719 33 H 5.513010 6.113613 6.001928 4.919470 3.920835 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393092 3.715359 2.709100 37 H 5.579823 6.384011 7.202894 7.607923 7.135644 38 H 7.262717 7.902307 8.425692 8.775906 8.434513 39 H 9.230206 9.676632 9.956861 10.306509 10.140675 40 H 8.130363 8.300294 7.946961 7.990592 8.072250 41 H 5.773921 6.113852 5.893101 5.864589 5.763696 42 H 4.309114 5.251088 5.278642 4.281503 2.974921 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270233 2.794429 29 C 6.492859 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295528 7.319422 9.048563 9.453966 10.879268 33 H 5.003084 6.456271 8.792588 8.603292 9.779577 34 H 2.953568 3.063202 4.299893 4.663573 5.987690 35 H 4.923052 5.324883 6.754082 6.299631 6.963317 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288250 4.840327 2.737444 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953930 6.157758 5.889768 4.632821 3.404748 41 H 4.484921 3.744540 4.035301 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219215 7.372960 43 H 3.082866 4.119965 6.095543 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228058 13.598481 12.713159 11.340803 33 H 11.050932 12.175547 12.169831 11.034554 9.786449 34 H 6.960844 8.219541 8.620955 7.867509 6.542304 35 H 8.144882 8.962741 8.750819 7.671106 6.703849 36 H 6.255103 7.325346 7.327820 6.258783 4.971113 37 H 2.922566 4.252545 5.282361 5.303580 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736014 9.783808 8.717408 7.449320 43 H 8.518327 9.747073 10.032116 9.150777 7.832860 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007378 5.504130 6.080856 0.000000 35 H 9.852716 7.880551 6.996275 4.191200 0.000000 36 H 8.645952 6.865238 4.864264 3.963096 5.178130 37 H 6.621984 9.745319 9.770933 5.004974 7.557727 38 H 4.582941 11.781756 11.257409 6.905410 8.589087 39 H 2.675684 14.045635 13.147826 9.024882 9.916966 40 H 2.676306 13.175009 11.220774 8.448644 7.758296 41 H 4.595894 10.705876 8.914665 6.105264 5.945857 42 H 11.092660 5.195692 2.573310 4.785260 6.272275 43 H 11.397079 4.810915 3.530605 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591455 2.279718 0.000000 39 H 8.314096 4.705923 2.453799 0.000000 40 H 6.590605 6.321174 4.956566 4.303187 0.000000 41 H 4.194694 4.776296 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824402 10.690134 8.997637 43 H 3.227626 6.971423 8.519010 10.597366 9.609491 41 42 43 41 H 0.000000 42 H 6.657637 0.000000 43 H 7.235375 1.775805 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): 0.3258598 0.0643688 0.0619615 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 2863.8716152966 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 = 2863.8374673412 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000025 0.000021 -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 3.11D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001298 -0.000000237 -0.000000139 2 9 -0.000000265 -0.000001665 0.000000027 3 9 -0.000001136 0.000001160 0.000000089 4 8 0.000001101 0.000000635 -0.000000103 5 1 0.000001223 0.000000790 -0.000000119 6 7 0.000000051 0.000002029 0.000000081 7 7 0.000000785 0.000001314 -0.000000073 8 7 0.000000270 0.000001861 -0.000000048 9 7 0.000000109 -0.000000138 -0.000000068 10 7 -0.000001008 -0.000001919 0.000000180 11 6 0.000000732 0.000001693 -0.000000073 12 6 -0.000000197 0.000002081 -0.000000124 13 6 0.000000230 0.000001696 0.000000003 14 6 0.000000283 0.000000809 -0.000000065 15 6 -0.000000218 0.000000301 0.000000111 16 6 0.000000008 -0.000000493 0.000000018 17 6 -0.000000474 -0.000001007 0.000000031 18 6 -0.000001281 -0.000000803 0.000000120 19 6 -0.000001533 -0.000000172 0.000000122 20 6 -0.000001070 0.000000435 0.000000096 21 6 0.000000054 0.000000547 0.000000018 22 6 0.000000393 0.000000112 -0.000000037 23 6 0.000001212 -0.000000758 -0.000000107 24 6 0.000000455 -0.000000590 -0.000000038 25 6 0.000000183 -0.000000877 -0.000000018 26 6 0.000000624 -0.000001263 -0.000000017 27 6 0.000000333 -0.000001351 0.000000018 28 6 -0.000000454 -0.000001371 0.000000151 29 6 -0.000000928 -0.000001155 0.000000234 30 6 -0.000000588 -0.000000775 0.000000062 31 6 -0.000000646 -0.000001871 -0.000000217 32 1 0.000001038 0.000001445 -0.000000086 33 1 -0.000000728 0.000002361 0.000000058 34 1 0.000000601 -0.000000607 -0.000000057 35 1 -0.000001624 -0.000001347 0.000000162 36 1 -0.000000391 0.000000893 0.000000021 37 1 0.000001632 -0.000001049 -0.000000137 38 1 0.000001206 -0.000001284 -0.000000134 39 1 0.000000673 -0.000001776 -0.000000095 40 1 -0.000001438 -0.000001053 0.000000138 41 1 -0.000000898 -0.000000536 0.000000084 42 1 -0.000000312 0.000001909 0.000000008 43 1 0.000000693 0.000002027 -0.000000077 ------------------------------------------------------------------- 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 0.000000259 RMS 0.000000045 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= -1.86D-11 DEPred=-2.19D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.10655466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -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 0.000323 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.779341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726875 5.241256 7.313440 2 9 0 -1.081512 8.017076 3.886792 3 9 0 3.942174 9.708345 4.065587 4 8 0 3.113900 5.632791 4.849618 5 1 0 3.282262 5.418405 3.910359 6 7 0 5.206637 7.486704 0.927472 7 7 0 4.349732 6.049043 2.434284 8 7 0 4.957429 7.084207 3.062080 9 7 0 2.067078 7.504731 8.473857 10 7 0 -0.540166 9.410963 15.374037 11 6 0 4.523286 6.339417 1.157408 12 6 0 5.457271 7.928572 2.149230 13 6 0 4.960817 7.154203 4.513330 14 6 0 3.562563 6.916605 5.053950 15 6 0 2.450170 8.030531 4.955498 16 6 0 1.092317 7.559582 4.617117 17 6 0 0.152941 8.435507 4.211217 18 6 0 0.395450 9.854104 4.353701 19 6 0 1.685144 10.264563 4.333166 20 6 0 2.693307 9.394631 4.472562 21 6 0 3.119333 7.538010 6.306966 22 6 0 2.338058 6.871814 7.369174 23 6 0 1.066655 5.465552 8.879416 24 6 0 1.345866 6.720266 9.346063 25 6 0 0.942437 7.281847 10.650000 26 6 0 0.409168 6.470530 11.659509 27 6 0 0.024113 7.012966 12.874860 28 6 0 0.174726 8.386429 13.099358 29 6 0 0.713010 9.206845 12.101939 30 6 0 1.092454 8.653123 10.889306 31 6 0 -0.220548 8.953014 14.357366 32 1 0 4.143969 5.700320 0.373447 33 1 0 5.982954 8.833443 2.414365 34 1 0 0.856081 6.508007 4.713109 35 1 0 -0.443362 10.491769 4.627981 36 1 0 3.765156 8.310314 6.711892 37 1 0 0.508545 4.673578 9.356805 38 1 0 0.300858 5.402556 11.506800 39 1 0 -0.386485 6.377563 13.651105 40 1 0 0.830313 10.270046 12.278007 41 1 0 1.509675 9.282268 10.112351 42 1 0 5.360562 8.120307 4.807270 43 1 0 5.603787 6.364193 4.909206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228206 0.000000 3 F 5.950713 5.303751 0.000000 4 O 2.854392 4.920704 4.232125 0.000000 5 H 3.745874 5.078993 4.343175 0.978015 0.000000 6 N 7.611265 6.969912 4.047508 4.816614 4.108369 7 N 5.598041 5.956622 4.027127 2.744884 1.927692 8 N 5.648628 6.165971 2.987285 2.949660 2.510111 9 N 2.566248 5.587242 5.273020 4.211307 5.162842 10 N 9.354099 11.584161 12.168026 11.763936 12.726641 11 C 6.850007 6.455837 4.488304 4.014736 3.157078 12 C 6.914230 6.766287 3.022505 4.249010 3.759412 13 C 4.685974 6.135701 2.785992 2.416378 2.488798 14 C 3.358845 4.913322 2.985763 1.375219 1.905511 15 C 3.723319 3.689863 2.415176 2.490161 2.933921 16 C 3.612126 2.338420 3.611517 2.802387 3.143247 17 C 4.722743 1.343208 3.999952 4.126748 4.357300 18 C 5.640134 2.402933 3.561391 5.045332 5.310899 19 C 5.841009 3.592329 2.339906 4.874564 5.120039 20 C 5.123974 4.060794 1.350449 3.804012 4.058733 21 C 2.868276 4.871739 3.226639 2.398698 3.203591 22 C 1.742231 5.013190 4.640344 2.912949 3.868762 23 C 1.714200 6.004264 7.031561 4.523102 5.440833 24 C 2.542478 6.113716 6.599459 4.952430 5.915349 25 C 3.988984 7.097740 7.631567 6.409296 7.373599 26 C 4.704868 8.064060 8.979601 7.375093 8.331324 27 C 6.080111 9.111313 10.010972 8.709545 9.670597 28 C 6.765954 9.305156 9.876748 9.180386 10.144144 29 C 6.299488 8.492614 8.675364 8.434115 9.383779 30 C 4.982985 7.359748 7.469775 7.048863 7.997772 31 C 8.196737 10.547519 11.127421 10.608473 11.571650 32 H 7.363191 6.709441 5.453153 4.593659 3.651268 33 H 7.417476 7.262312 2.767088 4.940253 4.603718 34 H 3.020705 2.591207 4.492819 2.425363 2.778128 35 H 6.284068 2.660958 4.490318 6.026018 6.335161 36 H 3.733037 5.617595 2.998126 3.325858 4.055233 37 H 2.445798 6.605173 8.070668 5.293647 6.157276 38 H 4.432134 8.173811 9.336522 7.230787 8.160572 39 H 6.776686 9.925365 11.032386 9.501239 10.452838 40 H 7.123165 8.896260 8.800172 9.049854 9.978377 41 H 4.920453 6.860943 6.531611 6.602165 7.519056 42 H 5.270058 6.508322 2.254725 3.352167 3.524778 43 H 4.698061 6.962082 3.828316 2.595774 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618609 6.149658 0.000000 10 N 15.666261 14.235548 13.682895 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805212 15.400827 12 C 1.323162 2.200120 1.340183 7.188459 14.596652 13 C 3.609621 2.432537 1.452941 4.917556 12.381790 14 C 4.478371 2.869660 2.437474 3.778642 11.382373 15 C 4.911094 3.727083 3.281296 3.577999 10.926741 16 C 5.526881 4.202052 4.193234 3.978392 11.036482 17 C 6.101070 5.144488 5.121487 4.764490 11.226775 18 C 6.363265 5.813690 5.491107 5.028874 11.068855 19 C 5.631710 5.336328 4.736895 4.990778 11.295197 20 C 4.746017 4.253385 3.528990 4.469255 11.370918 21 C 5.770478 4.327652 3.756836 2.409100 9.955484 22 C 7.078302 5.392303 5.045520 1.301667 8.877459 23 C 9.190099 7.256638 7.183283 2.307288 7.767126 24 C 9.293312 7.566138 7.257016 1.377054 6.865380 25 C 10.618517 8.979280 8.586952 2.459694 5.389599 26 C 11.799361 10.040442 9.745720 3.737194 4.831677 27 C 13.031618 11.342212 10.983320 4.876922 3.509229 28 C 13.201683 11.689220 11.194507 5.074806 2.595169 29 C 12.166358 10.800973 10.209786 4.230091 3.509807 30 C 10.840902 9.427539 8.869328 2.846593 4.832451 31 C 14.559067 13.095053 12.565324 6.476607 1.159954 32 H 2.151133 2.100236 3.131391 8.554882 16.147065 33 H 2.151098 3.228110 2.128630 7.336007 14.520253 34 H 5.849465 4.196343 4.458583 4.074702 11.136967 35 H 7.392338 6.893756 6.575109 5.478637 10.800705 36 H 6.017949 4.873706 4.030630 2.576228 9.735501 37 H 10.051836 8.035417 8.076339 3.350232 7.729793 38 H 11.846202 9.955997 9.789019 4.091139 5.632954 39 H 13.942884 12.180179 11.882095 5.839039 3.491938 40 H 12.479337 11.273955 10.588482 4.862932 3.493084 41 H 10.062483 8.801840 8.150140 2.480927 5.648341 42 H 3.934206 3.308017 2.069228 4.966873 12.171317 43 H 4.155956 2.792350 2.085203 5.149356 12.511741 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054524 3.612671 1.517839 0.000000 15 C 4.645768 4.114388 2.695702 1.577322 0.000000 16 C 5.022941 5.027867 3.891066 2.589664 1.476503 17 C 5.728809 5.713554 4.984845 3.826590 2.448514 18 C 6.293515 5.847170 5.306366 4.376055 2.812374 19 C 5.791999 4.945238 4.520712 3.905516 2.442020 20 C 4.865532 3.897012 3.187912 2.689653 1.467348 21 C 5.470434 4.785944 2.599134 1.467190 1.586449 22 C 6.606414 6.172037 3.887731 2.619482 2.679745 23 C 8.505372 8.404723 6.089232 4.792630 4.887777 24 C 8.791764 8.376041 6.050742 4.834722 4.713104 25 C 10.189208 9.647024 7.336374 6.189850 5.938110 26 C 11.279950 10.865295 8.500164 7.333233 7.179350 27 C 12.569602 12.058054 9.711136 8.584670 8.344908 28 C 12.872856 12.166356 9.906812 8.852482 8.463261 29 C 11.938304 11.099478 8.935557 7.939730 7.448024 30 C 10.575144 9.796199 7.606842 6.570260 6.118913 31 C 14.267927 13.502803 11.268864 10.247558 9.817273 32 H 1.080241 3.137399 4.463143 4.870779 5.412395 33 H 3.151307 1.079551 2.875808 4.062015 4.425222 34 H 5.110756 5.455496 4.160089 2.758292 2.217646 35 H 7.345372 6.894320 6.352766 5.386157 3.812805 36 H 5.942347 4.881277 2.756786 2.175372 2.211874 37 H 9.280263 9.329202 7.031036 5.733478 5.866051 38 H 11.216796 10.978773 8.584410 7.387174 7.378710 39 H 13.423850 12.994161 10.615824 9.476108 9.294757 40 H 12.359434 11.379076 9.330581 8.420081 7.826782 41 H 9.896121 8.990400 6.912891 5.949633 5.389296 42 H 4.146576 2.666700 1.086073 2.177740 2.915547 43 H 3.904368 3.175880 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639099 3.741276 4.074195 3.658808 2.644537 22 C 3.098179 4.146392 4.664853 4.599390 3.857612 23 C 4.748980 5.607814 6.339716 6.639384 6.124053 24 C 4.809539 5.543624 5.970587 6.148682 5.720038 25 C 6.041132 6.588791 6.823421 7.024998 6.759448 26 C 7.158771 7.707388 8.051309 8.348539 8.088255 27 C 8.344469 8.780600 8.990000 9.289373 9.132116 28 C 8.571701 8.888303 8.870699 9.091473 9.043303 29 C 7.673324 7.948090 7.781708 7.900484 7.884429 30 C 6.366803 6.747363 6.681489 6.777240 6.654860 31 C 9.926616 10.166201 10.063038 10.287682 10.314791 32 H 5.547808 6.175600 6.866420 6.523611 5.705708 33 H 5.513000 6.113599 6.001914 4.919459 3.920827 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477894 4.395128 4.393094 3.715357 2.709096 37 H 5.579825 6.384014 7.202894 7.607920 7.135640 38 H 7.262706 7.902291 8.425678 8.775898 8.434511 39 H 9.230219 9.676652 9.956881 10.306522 10.140683 40 H 8.130467 8.300450 7.947121 7.990699 8.072302 41 H 5.774030 6.114009 5.893262 5.864697 5.763751 42 H 4.309117 5.251091 5.278647 4.281508 2.974925 43 H 4.676284 5.872756 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093786 4.721082 3.028397 2.508347 1.400614 27 C 7.279649 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270234 2.794430 29 C 6.492851 5.521975 4.950454 3.765426 2.422061 30 C 5.133182 4.137139 3.768412 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295524 7.319420 9.048563 9.453968 10.879273 33 H 5.003081 6.456268 8.792586 8.603287 9.779568 34 H 2.953573 3.063216 4.299903 4.663604 5.987734 35 H 4.923055 5.324895 6.754088 6.299672 6.963386 36 H 1.085130 2.130238 4.480261 3.914087 4.953199 37 H 4.931806 3.482820 1.080097 2.211369 2.943414 38 H 6.288262 4.840335 2.737437 2.738099 2.162745 39 H 8.220327 6.865134 5.070739 4.653157 3.404466 40 H 6.953917 6.157753 5.889774 4.632821 3.404748 41 H 4.484907 3.744533 4.035309 2.679158 2.147676 42 H 2.758853 4.154230 6.485965 6.219208 7.372947 43 H 3.082871 4.119965 6.095547 6.159739 7.451643 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788455 2.425921 1.399170 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454162 3.720397 32 H 11.912899 13.228060 13.598489 12.713171 11.340814 33 H 11.050934 12.175545 12.169816 11.034529 9.786426 34 H 6.960862 8.219570 8.621014 7.867591 6.542384 35 H 8.144909 8.962791 8.750927 7.671262 6.703994 36 H 6.255108 7.325346 7.327804 6.258751 4.971080 37 H 2.922560 4.252543 5.282367 5.303591 4.304217 38 H 1.084260 2.131102 3.384620 3.872554 3.402074 39 H 2.146662 1.083920 2.157527 3.407879 3.872075 40 H 3.872495 3.408043 2.156947 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613434 9.736011 9.783785 8.717368 7.449282 43 H 8.518331 9.747067 10.032086 9.150725 7.832810 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458567 4.166973 0.000000 34 H 10.007441 5.504111 6.080848 0.000000 35 H 9.852834 7.880523 6.996262 4.191200 0.000000 36 H 8.645934 6.865235 4.864261 3.963100 5.178132 37 H 6.621990 9.745318 9.770932 5.004979 7.557727 38 H 4.582940 11.781753 11.257423 6.905398 8.589069 39 H 2.675684 14.045635 13.147830 9.024896 9.916990 40 H 2.676306 13.175024 11.220739 8.448744 7.758499 41 H 4.595894 10.705891 8.914632 6.105368 5.946053 42 H 11.092634 5.195692 2.573311 4.785262 6.272281 43 H 11.397043 4.810916 3.530609 4.753931 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591476 2.279698 0.000000 39 H 8.314104 4.705917 2.453797 0.000000 40 H 6.590561 6.321187 4.956565 4.303186 0.000000 41 H 4.194641 4.776310 4.296265 4.955352 2.475339 42 H 2.491788 7.491348 8.824425 10.690141 8.997580 43 H 3.227635 6.971428 8.519040 10.597374 9.609421 41 42 43 41 H 0.000000 42 H 6.657580 0.000000 43 H 7.235304 1.775806 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): 0.3258585 0.0643685 0.0619616 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 2863.8707587803 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 = 2863.8366108443 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000021 -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 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001274 -0.000000384 -0.000000141 2 9 -0.000000269 -0.000001689 0.000000002 3 9 -0.000001200 0.000001084 0.000000116 4 8 0.000001255 0.000000659 -0.000000210 5 1 0.000001237 0.000000905 0.000000066 6 7 0.000000096 0.000002311 -0.000000209 7 7 0.000000821 0.000001292 0.000000011 8 7 0.000000101 0.000001742 -0.000000399 9 7 0.000000020 -0.000000083 0.000000051 10 7 -0.000001029 -0.000001880 0.000000079 11 6 0.000000703 0.000001547 0.000000368 12 6 -0.000000092 0.000002017 0.000000067 13 6 0.000000176 0.000001791 -0.000000069 14 6 -0.000000084 0.000000442 -0.000000145 15 6 0.000000094 0.000000675 -0.000000129 16 6 -0.000000082 -0.000000413 0.000000062 17 6 -0.000000459 -0.000001080 0.000000123 18 6 -0.000001293 -0.000000828 0.000000136 19 6 -0.000001561 0.000000006 0.000000055 20 6 -0.000001100 0.000000227 0.000000236 21 6 0.000000315 0.000000449 0.000000025 22 6 0.000000262 0.000000139 -0.000000008 23 6 0.000001271 -0.000000744 -0.000000162 24 6 0.000000480 -0.000000545 -0.000000040 25 6 0.000000136 -0.000000829 -0.000000011 26 6 0.000000702 -0.000001308 -0.000000132 27 6 0.000000270 -0.000001550 0.000000105 28 6 -0.000000411 -0.000001487 -0.000000128 29 6 -0.000000839 -0.000000916 0.000000019 30 6 -0.000000617 -0.000000882 0.000000008 31 6 -0.000000718 -0.000001798 0.000000318 32 1 0.000001057 0.000001461 -0.000000078 33 1 -0.000000720 0.000002375 0.000000058 34 1 0.000000624 -0.000000592 -0.000000075 35 1 -0.000001610 -0.000001361 0.000000163 36 1 -0.000000355 0.000000826 0.000000016 37 1 0.000001631 -0.000001014 -0.000000156 38 1 0.000001292 -0.000001253 -0.000000083 39 1 0.000000730 -0.000001776 -0.000000056 40 1 -0.000001510 -0.000001032 0.000000134 41 1 -0.000000963 -0.000000529 0.000000097 42 1 -0.000000322 0.000001936 0.000000007 43 1 0.000000688 0.000002088 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000248 RMS 0.000000071 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= 4.05D-11 DEPred=-2.78D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.93763364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45186 0.54814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.881601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726894 5.241246 7.313445 2 9 0 -1.081511 8.017113 3.886832 3 9 0 3.942189 9.708341 4.065589 4 8 0 3.113892 5.632790 4.849609 5 1 0 3.282251 5.418406 3.910350 6 7 0 5.206627 7.486696 0.927462 7 7 0 4.349722 6.049035 2.434275 8 7 0 4.957423 7.084197 3.062070 9 7 0 2.067084 7.504727 8.473855 10 7 0 -0.540200 9.410970 15.374017 11 6 0 4.523274 6.339410 1.157399 12 6 0 5.457266 7.928561 2.149220 13 6 0 4.960817 7.154191 4.513320 14 6 0 3.562565 6.916599 5.053945 15 6 0 2.450181 8.030535 4.955506 16 6 0 1.092321 7.559598 4.617136 17 6 0 0.152947 8.435532 4.211248 18 6 0 0.395469 9.854126 4.353737 19 6 0 1.685165 10.264576 4.333192 20 6 0 2.693324 9.394635 4.472576 21 6 0 3.119347 7.538001 6.306967 22 6 0 2.338069 6.871806 7.369175 23 6 0 1.066669 5.465545 8.879418 24 6 0 1.345873 6.720261 9.346062 25 6 0 0.942436 7.281845 10.649995 26 6 0 0.409203 6.470522 11.659518 27 6 0 0.024140 7.012960 12.874866 28 6 0 0.174707 8.386431 13.099345 29 6 0 0.712955 9.206854 12.101911 30 6 0 1.092409 8.653129 10.889282 31 6 0 -0.220575 8.953018 14.357350 32 1 0 4.143953 5.700315 0.373439 33 1 0 5.982953 8.833430 2.414353 34 1 0 0.856077 6.508024 4.713125 35 1 0 -0.443335 10.491797 4.628027 36 1 0 3.765180 8.310297 6.711894 37 1 0 0.508558 4.673571 9.356808 38 1 0 0.300931 5.402542 11.506824 39 1 0 -0.386429 6.377553 13.651122 40 1 0 0.830223 10.270060 12.277966 41 1 0 1.509602 9.282279 10.112316 42 1 0 5.360568 8.120293 4.807260 43 1 0 5.603786 6.364178 4.909193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228217 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745875 5.079002 4.343174 0.978015 0.000000 6 N 7.611266 6.969928 4.047512 4.816612 4.108365 7 N 5.598040 5.956639 4.027132 2.744882 1.927689 8 N 5.648626 6.165979 2.987287 2.949659 2.510107 9 N 2.566248 5.587215 5.273019 4.211308 5.162843 10 N 9.354098 11.584096 12.168023 11.763937 12.726641 11 C 6.850007 6.455858 4.488310 4.014733 3.157075 12 C 6.914229 6.766296 3.022507 4.249009 3.759408 13 C 4.685970 6.135703 2.785992 2.416379 2.488796 14 C 3.358844 4.913322 2.985764 1.375219 1.905510 15 C 3.723326 3.689863 2.415176 2.490163 2.933924 16 C 3.612136 2.338420 3.611516 2.802389 3.143254 17 C 4.722753 1.343208 3.999952 4.126750 4.357308 18 C 5.640145 2.402934 3.561391 5.045334 5.310906 19 C 5.841018 3.592329 2.339906 4.874565 5.120043 20 C 5.123980 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871736 3.226642 2.398698 3.203591 22 C 1.742231 5.013180 4.640346 2.912950 3.868763 23 C 1.714200 6.004256 7.031564 4.523102 5.440834 24 C 2.542478 6.113690 6.599460 4.952431 5.915349 25 C 3.988983 7.097700 7.631566 6.409296 7.373599 26 C 4.704868 8.064045 8.979600 7.375093 8.331325 27 C 6.080111 9.111286 10.010971 8.709546 9.670597 28 C 6.765953 9.305100 9.876746 9.180387 10.144144 29 C 6.299487 8.492533 8.675362 8.434116 9.383779 30 C 4.982984 7.359671 7.469773 7.048865 7.997771 31 C 8.196736 10.547458 11.127419 10.608474 11.571650 32 H 7.363192 6.709468 5.453161 4.593657 3.651265 33 H 7.417474 7.262315 2.767087 4.940251 4.603714 34 H 3.020714 2.591208 4.492818 2.425364 2.778136 35 H 6.284079 2.660958 4.490318 6.026020 6.335168 36 H 3.733035 5.617593 2.998131 3.325857 4.055232 37 H 2.445799 6.605167 8.070671 5.293648 6.157277 38 H 4.432134 8.173824 9.336521 7.230786 8.160572 39 H 6.776687 9.925354 11.032385 9.501239 10.452838 40 H 7.123164 8.896158 8.800170 9.049856 9.978376 41 H 4.920452 6.860843 6.531608 6.602166 7.519055 42 H 5.270054 6.508319 2.254722 3.352167 3.524776 43 H 4.698053 6.962084 3.828315 2.595776 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618610 6.149660 0.000000 10 N 15.666264 14.235550 13.682901 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596658 13 C 3.609621 2.432537 1.452941 4.917560 12.381800 14 C 4.478372 2.869662 2.437475 3.778642 11.382375 15 C 4.911099 3.727091 3.281299 3.577990 10.926727 16 C 5.526891 4.202065 4.193239 3.978373 11.036449 17 C 6.101084 5.144504 5.121495 4.764465 11.226724 18 C 6.363280 5.813705 5.491115 5.028851 11.068805 19 C 5.631723 5.336341 4.736901 4.990763 11.295164 20 C 4.746025 4.253395 3.528994 4.469246 11.370900 21 C 5.770481 4.327654 3.756836 2.409101 9.955486 22 C 7.078304 5.392304 5.045521 1.301667 8.877459 23 C 9.190099 7.256637 7.183282 2.307288 7.767125 24 C 9.293313 7.566139 7.257017 1.377054 6.865379 25 C 10.618519 8.979281 8.586955 2.459694 5.389598 26 C 11.799361 10.040441 9.745718 3.737192 4.831677 27 C 13.031618 11.342211 10.983320 4.876921 3.509229 28 C 13.201685 11.689222 11.194511 5.074806 2.595170 29 C 12.166361 10.800976 10.209795 4.230094 3.509806 30 C 10.840905 9.427542 8.869337 2.846596 4.832451 31 C 14.559070 13.095054 12.565329 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147062 33 H 2.151098 3.228110 2.128630 7.336010 14.520261 34 H 5.849472 4.196353 4.458587 4.074683 11.136935 35 H 7.392353 6.893771 6.575116 5.478611 10.800642 36 H 6.017952 4.873707 4.030630 2.576233 9.735510 37 H 10.051836 8.035416 8.076338 3.350232 7.729790 38 H 11.846199 9.955993 9.789011 4.091134 5.632955 39 H 13.942884 12.180177 11.882093 5.839037 3.491939 40 H 12.479342 11.273960 10.588495 4.862936 3.493083 41 H 10.062487 8.801844 8.150153 2.480933 5.648341 42 H 3.934206 3.308017 2.069228 4.966878 12.171330 43 H 4.155955 2.792349 2.085203 5.149362 12.511757 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054526 3.612671 1.517839 0.000000 15 C 4.645776 4.114390 2.695701 1.577322 0.000000 16 C 5.022955 5.027872 3.891066 2.589664 1.476503 17 C 5.728828 5.713562 4.984847 3.826590 2.448515 18 C 6.293534 5.847178 5.306366 4.376055 2.812374 19 C 5.792015 4.945245 4.520711 3.905517 2.442020 20 C 4.865543 3.897016 3.187911 2.689654 1.467348 21 C 5.470437 4.785945 2.599133 1.467190 1.586449 22 C 6.606416 6.172038 3.887731 2.619482 2.679743 23 C 8.505371 8.404723 6.089231 4.792630 4.887777 24 C 8.791764 8.376042 6.050744 4.834722 4.713098 25 C 10.189208 9.647026 7.336379 6.189851 5.938100 26 C 11.279950 10.865293 8.500161 7.333230 7.179346 27 C 12.569602 12.058055 9.711136 8.584669 8.344902 28 C 12.872855 12.166361 9.906820 8.852483 8.463248 29 C 11.938304 11.099486 8.935573 7.939733 7.448006 30 C 10.575144 9.796207 7.606858 6.570264 6.118894 31 C 14.267927 13.502809 11.268874 10.247560 9.817259 32 H 1.080241 3.137399 4.463143 4.870780 5.412405 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110767 5.455499 4.160089 2.758291 2.217646 35 H 7.345392 6.894329 6.352766 5.386157 3.812805 36 H 5.942349 4.881278 2.756783 2.175372 2.211875 37 H 9.280262 9.329202 7.031035 5.733477 5.866052 38 H 11.216795 10.978767 8.584398 7.387169 7.378711 39 H 13.423850 12.994159 10.615820 9.476105 9.294754 40 H 12.359435 11.379088 9.330604 8.420087 7.826759 41 H 9.896122 8.990412 6.912915 5.949640 5.389271 42 H 4.146575 2.666700 1.086073 2.177740 2.915543 43 H 3.904366 3.175880 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644538 22 C 3.098172 4.146384 4.664847 4.599387 3.857611 23 C 4.748976 5.607809 6.339712 6.639383 6.124053 24 C 4.809523 5.543603 5.970568 6.148670 5.720032 25 C 6.041109 6.588759 6.823391 7.024979 6.759438 26 C 7.158763 7.707376 8.051298 8.348531 8.088250 27 C 8.344455 8.780579 8.989980 9.289360 9.132108 28 C 8.571671 8.888259 8.870656 9.091444 9.043288 29 C 7.673281 7.948025 7.781643 7.900441 7.884408 30 C 6.366760 6.747301 6.681427 6.777200 6.654839 31 C 9.926585 10.166154 10.062990 10.287651 10.314776 32 H 5.547824 6.175623 6.866444 6.523631 5.705721 33 H 5.513001 6.113602 6.001917 4.919461 3.920828 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715359 2.709099 37 H 5.579823 6.384011 7.202892 7.607921 7.135641 38 H 7.262712 7.902300 8.425686 8.775903 8.434512 39 H 9.230214 9.676643 9.956872 10.306516 10.140680 40 H 8.130413 8.300369 7.947038 7.990644 8.072275 41 H 5.773973 6.113926 5.893177 5.864640 5.763722 42 H 4.309114 5.251088 5.278643 4.281503 2.974921 43 H 4.676286 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093783 4.721080 3.028398 2.508346 1.400614 27 C 7.279648 5.973845 4.409644 3.779565 2.421904 28 C 7.451653 6.309443 5.209123 4.270233 2.794429 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133186 4.137141 3.768409 2.486313 1.400061 31 C 8.829836 7.727398 6.620211 5.705433 4.229644 32 H 6.295528 7.319422 9.048562 9.453968 10.879272 33 H 5.003081 6.456269 8.792586 8.603289 9.779572 34 H 2.953570 3.063208 4.299897 4.663588 5.987711 35 H 4.923054 5.324888 6.754084 6.299650 6.963350 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211369 2.943412 38 H 6.288256 4.840331 2.737441 2.738098 2.162744 39 H 8.220323 6.865132 5.070740 4.653156 3.404466 40 H 6.953924 6.157755 5.889771 4.632821 3.404748 41 H 4.484915 3.744537 4.035305 2.679158 2.147676 42 H 2.758851 4.154230 6.485965 6.219212 7.372954 43 H 3.082867 4.119964 6.095545 6.159743 7.451652 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228060 13.598486 12.713167 11.340811 33 H 11.050932 12.175545 12.169823 11.034541 9.786437 34 H 6.960854 8.219556 8.620985 7.867549 6.542343 35 H 8.144896 8.962766 8.750872 7.671182 6.703918 36 H 6.255105 7.325345 7.327812 6.258768 4.971098 37 H 2.922563 4.252544 5.282364 5.303585 4.304212 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613432 9.736012 9.783796 8.717389 7.449302 43 H 8.518327 9.747067 10.032099 9.150750 7.832834 31 32 33 34 35 31 C 0.000000 32 H 15.005964 0.000000 33 H 13.458574 4.166973 0.000000 34 H 10.007410 5.504125 6.080848 0.000000 35 H 9.852775 7.880548 6.996264 4.191200 0.000000 36 H 8.645943 6.865238 4.864262 3.963098 5.178132 37 H 6.621987 9.745318 9.770932 5.004976 7.557726 38 H 4.582940 11.781755 11.257414 6.905406 8.589079 39 H 2.675684 14.045636 13.147826 9.024890 9.916979 40 H 2.676306 13.175019 11.220757 8.448693 7.758394 41 H 4.595894 10.705886 8.914649 6.105313 5.945950 42 H 11.092647 5.195692 2.573311 4.785260 6.272276 43 H 11.397059 4.810914 3.530608 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591464 2.279709 0.000000 39 H 8.314099 4.705920 2.453798 0.000000 40 H 6.590584 6.321180 4.956565 4.303187 0.000000 41 H 4.194669 4.776303 4.296265 4.955352 2.475340 42 H 2.491786 7.491347 8.824412 10.690137 8.997609 43 H 3.227628 6.971426 8.519023 10.597367 9.609455 41 42 43 41 H 0.000000 42 H 6.657610 0.000000 43 H 7.235340 1.775805 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): 0.3258590 0.0643687 0.0619615 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 2863.8710840620 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 = 2863.8369361211 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000017 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 4.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2341 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2031 763. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001301 -0.000000246 -0.000000143 2 9 -0.000000334 -0.000001687 0.000000010 3 9 -0.000001144 0.000001167 0.000000094 4 8 0.000001114 0.000000683 -0.000000095 5 1 0.000001229 0.000000755 -0.000000147 6 7 0.000000070 0.000002057 -0.000000054 7 7 0.000000865 0.000001414 -0.000000049 8 7 0.000000175 0.000001805 -0.000000123 9 7 0.000000078 -0.000000164 -0.000000073 10 7 -0.000000981 -0.000001956 0.000000090 11 6 0.000000653 0.000001601 0.000000005 12 6 -0.000000165 0.000002071 0.000000101 13 6 0.000000237 0.000001691 -0.000000014 14 6 0.000000262 0.000000821 -0.000000095 15 6 -0.000000275 0.000000305 0.000000077 16 6 0.000000042 -0.000000490 0.000000029 17 6 -0.000000333 -0.000000945 0.000000070 18 6 -0.000001373 -0.000000905 0.000000135 19 6 -0.000001589 -0.000000040 0.000000107 20 6 -0.000000981 0.000000322 0.000000115 21 6 0.000000100 0.000000499 0.000000018 22 6 0.000000372 0.000000156 -0.000000006 23 6 0.000001193 -0.000000767 -0.000000094 24 6 0.000000494 -0.000000553 -0.000000065 25 6 0.000000170 -0.000000890 0.000000008 26 6 0.000000636 -0.000001255 -0.000000031 27 6 0.000000333 -0.000001453 -0.000000026 28 6 -0.000000420 -0.000001416 0.000000042 29 6 -0.000000891 -0.000001110 0.000000151 30 6 -0.000000594 -0.000000782 0.000000049 31 6 -0.000000730 -0.000001747 0.000000058 32 1 0.000001047 0.000001447 -0.000000114 33 1 -0.000000734 0.000002392 0.000000032 34 1 0.000000600 -0.000000574 -0.000000055 35 1 -0.000001596 -0.000001342 0.000000153 36 1 -0.000000372 0.000000888 0.000000011 37 1 0.000001624 -0.000001057 -0.000000132 38 1 0.000001219 -0.000001284 -0.000000127 39 1 0.000000673 -0.000001782 -0.000000068 40 1 -0.000001449 -0.000001034 0.000000146 41 1 -0.000000907 -0.000000534 0.000000088 42 1 -0.000000318 0.000001897 0.000000002 43 1 0.000000698 0.000002041 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000145 RMS 0.000000038 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= -3.09D-11 DEPred=-2.88D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.40104624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -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 0.000213 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.251403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726866 5.241259 7.313436 2 9 0 -1.081511 8.017069 3.886780 3 9 0 3.942170 9.708349 4.065591 4 8 0 3.113901 5.632792 4.849619 5 1 0 3.282269 5.418404 3.910361 6 7 0 5.206636 7.486704 0.927475 7 7 0 4.349744 6.049038 2.434288 8 7 0 4.957431 7.084208 3.062084 9 7 0 2.067076 7.504732 8.473857 10 7 0 -0.540150 9.410960 15.374045 11 6 0 4.523296 6.339411 1.157412 12 6 0 5.457266 7.928576 2.149232 13 6 0 4.960816 7.154207 4.513333 14 6 0 3.562562 6.916607 5.053950 15 6 0 2.450167 8.030532 4.955495 16 6 0 1.092316 7.559579 4.617112 17 6 0 0.152939 8.435502 4.211208 18 6 0 0.395446 9.854100 4.353692 19 6 0 1.685138 10.264562 4.333161 20 6 0 2.693303 9.394632 4.472561 21 6 0 3.119328 7.538012 6.306965 22 6 0 2.338053 6.871815 7.369173 23 6 0 1.066646 5.465555 8.879413 24 6 0 1.345861 6.720267 9.346062 25 6 0 0.942435 7.281848 10.650001 26 6 0 0.409159 6.470532 11.659506 27 6 0 0.024109 7.012967 12.874859 28 6 0 0.174733 8.386428 13.099362 29 6 0 0.713024 9.206843 12.101946 30 6 0 1.092464 8.653121 10.889311 31 6 0 -0.220536 8.953011 14.357372 32 1 0 4.143986 5.700309 0.373452 33 1 0 5.982941 8.833453 2.414365 34 1 0 0.856082 6.508004 4.713104 35 1 0 -0.443369 10.491763 4.627968 36 1 0 3.765150 8.310317 6.711892 37 1 0 0.508534 4.673582 9.356801 38 1 0 0.300840 5.402559 11.506794 39 1 0 -0.386495 6.377564 13.651101 40 1 0 0.830336 10.270041 12.278018 41 1 0 1.509691 9.282266 10.112358 42 1 0 5.360558 8.120313 4.807272 43 1 0 5.603788 6.364200 4.909212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228200 0.000000 3 F 5.950711 5.303751 0.000000 4 O 2.854394 4.920703 4.232126 0.000000 5 H 3.745875 5.078995 4.343177 0.978015 0.000000 6 N 7.611264 6.969905 4.047512 4.816611 4.108366 7 N 5.598043 5.956627 4.027136 2.744884 1.927691 8 N 5.648629 6.165969 2.987289 2.949659 2.510109 9 N 2.566248 5.587250 5.273017 4.211307 5.162843 10 N 9.354099 11.584182 12.168022 11.763936 12.726643 11 C 6.850007 6.455838 4.488313 4.014734 3.157076 12 C 6.914229 6.766278 3.022505 4.249008 3.759408 13 C 4.685977 6.135700 2.785992 2.416378 2.488797 14 C 3.358846 4.913321 2.985763 1.375219 1.905511 15 C 3.723317 3.689863 2.415176 2.490162 2.933923 16 C 3.612122 2.338420 3.611517 2.802387 3.143250 17 C 4.722738 1.343208 3.999952 4.126748 4.357303 18 C 5.640130 2.402933 3.561391 5.045332 5.310902 19 C 5.841007 3.592329 2.339906 4.874565 5.120042 20 C 5.123971 4.060793 1.350449 3.804013 4.058736 21 C 2.868276 4.871740 3.226637 2.398698 3.203591 22 C 1.742231 5.013191 4.640342 2.912949 3.868763 23 C 1.714200 6.004264 7.031559 4.523103 5.440835 24 C 2.542478 6.113722 6.599457 4.952431 5.915350 25 C 3.988984 7.097751 7.631564 6.409296 7.373600 26 C 4.704868 8.064065 8.979598 7.375094 8.331325 27 C 6.080111 9.111322 10.010969 8.709546 9.670598 28 C 6.765955 9.305173 9.876745 9.180386 10.144145 29 C 6.299488 8.492636 8.675361 8.434115 9.383781 30 C 4.982986 7.359767 7.469772 7.048864 7.997773 31 C 8.196738 10.547539 11.127418 10.608473 11.571652 32 H 7.363190 6.709446 5.453164 4.593658 3.651267 33 H 7.417474 7.262298 2.767080 4.940250 4.603715 34 H 3.020701 2.591207 4.492819 2.425362 2.778130 35 H 6.284063 2.660958 4.490318 6.026018 6.335164 36 H 3.733038 5.617596 2.998123 3.325857 4.055232 37 H 2.445798 6.605171 8.070665 5.293649 6.157278 38 H 4.432134 8.173810 9.336520 7.230789 8.160573 39 H 6.776687 9.925372 11.032383 9.501240 10.452839 40 H 7.123165 8.896287 8.800169 9.049855 9.978378 41 H 4.920454 6.860968 6.531608 6.602165 7.519058 42 H 5.270060 6.508320 2.254722 3.352167 3.524776 43 H 4.698066 6.962081 3.828316 2.595775 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618611 6.149657 0.000000 10 N 15.666260 14.235550 13.682893 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400829 12 C 1.323162 2.200120 1.340183 7.188457 14.596648 13 C 3.609621 2.432537 1.452941 4.917555 12.381786 14 C 4.478369 2.869662 2.437474 3.778641 11.382372 15 C 4.911092 3.727089 3.281296 3.578001 10.926745 16 C 5.526877 4.202058 4.193233 3.978397 11.036492 17 C 6.101064 5.144495 5.121486 4.764496 11.226790 18 C 6.363260 5.813698 5.491107 5.028880 11.068871 19 C 5.631709 5.336336 4.736896 4.990782 11.295206 20 C 4.746016 4.253393 3.528991 4.469256 11.370921 21 C 5.770477 4.327654 3.756836 2.409100 9.955484 22 C 7.078301 5.392305 5.045520 1.301667 8.877459 23 C 9.190097 7.256639 7.183284 2.307288 7.767127 24 C 9.293311 7.566140 7.257016 1.377054 6.865380 25 C 10.618516 8.979282 8.586951 2.459694 5.389599 26 C 11.799360 10.040444 9.745720 3.737194 4.831677 27 C 13.031616 11.342213 10.983320 4.876923 3.509229 28 C 13.201682 11.689222 11.194505 5.074806 2.595169 29 C 12.166357 10.800975 10.209783 4.230091 3.509806 30 C 10.840901 9.427541 8.869326 2.846592 4.832451 31 C 14.559066 13.095054 12.565322 6.476607 1.159954 32 H 2.151133 2.100236 3.131391 8.554884 16.147069 33 H 2.151098 3.228110 2.128630 7.336003 14.520245 34 H 5.849459 4.196347 4.458581 4.074706 11.136978 35 H 7.392333 6.893763 6.575109 5.478645 10.800726 36 H 6.017949 4.873708 4.030630 2.576227 9.735498 37 H 10.051834 8.035418 8.076340 3.350232 7.729794 38 H 11.846202 9.955999 9.789020 4.091140 5.632955 39 H 13.942883 12.180180 11.882095 5.839039 3.491939 40 H 12.479335 11.273957 10.588479 4.862932 3.493084 41 H 10.062482 8.801842 8.150138 2.480926 5.648341 42 H 3.934206 3.308017 2.069229 4.966872 12.171312 43 H 4.155956 2.792347 2.085203 5.149354 12.511733 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054525 3.612668 1.517839 0.000000 15 C 4.645770 4.114384 2.695702 1.577322 0.000000 16 C 5.022943 5.027860 3.891065 2.589664 1.476502 17 C 5.728812 5.713546 4.984844 3.826589 2.448514 18 C 6.293519 5.847163 5.306365 4.376055 2.812374 19 C 5.792005 4.945233 4.520712 3.905517 2.442020 20 C 4.865538 3.897008 3.187911 2.689653 1.467348 21 C 5.470435 4.785942 2.599134 1.467190 1.586450 22 C 6.606414 6.172035 3.887731 2.619482 2.679745 23 C 8.505371 8.404722 6.089233 4.792631 4.887777 24 C 8.791765 8.376039 6.050741 4.834722 4.713105 25 C 10.189209 9.647021 7.336372 6.189850 5.938112 26 C 11.279951 10.865293 8.500164 7.333233 7.179351 27 C 12.569603 12.058052 9.711135 8.584670 8.344910 28 C 12.872857 12.166353 9.906809 8.852481 8.463264 29 C 11.938306 11.099473 8.935552 7.939729 7.448029 30 C 10.575146 9.796195 7.606838 6.570259 6.118917 31 C 14.267929 13.502800 11.268860 10.247558 9.817276 32 H 1.080241 3.137399 4.463143 4.870780 5.412400 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110756 5.455489 4.160088 2.758291 2.217646 35 H 7.345375 6.894313 6.352766 5.386157 3.812806 36 H 5.942348 4.881275 2.756786 2.175372 2.211875 37 H 9.280262 9.329201 7.031038 5.733478 5.866050 38 H 11.216796 10.978773 8.584412 7.387175 7.378710 39 H 13.423851 12.994160 10.615824 9.476108 9.294758 40 H 12.359437 11.379071 9.330574 8.420079 7.826787 41 H 9.896124 8.990395 6.912885 5.949632 5.389302 42 H 4.146576 2.666700 1.086073 2.177740 2.915546 43 H 3.904366 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639099 3.741276 4.074196 3.658809 2.644537 22 C 3.098180 4.146393 4.664855 4.599391 3.857612 23 C 4.748979 5.607814 6.339715 6.639383 6.124051 24 C 4.809542 5.543628 5.970591 6.148684 5.720038 25 C 6.041137 6.588799 6.823429 7.025002 6.759449 26 C 7.158774 7.707392 8.051313 8.348541 8.088254 27 C 8.344474 8.780607 8.990007 9.289376 9.132116 28 C 8.571710 8.888316 8.870712 9.091480 9.043305 29 C 7.673335 7.948107 7.781725 7.900494 7.884433 30 C 6.366813 6.747379 6.681504 6.777250 6.654863 31 C 9.926626 10.166216 10.063052 10.287691 10.314794 32 H 5.547812 6.175605 6.866428 6.523620 5.705716 33 H 5.512990 6.113586 6.001901 4.919447 3.920818 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477895 4.395129 4.393095 3.715358 2.709095 37 H 5.579824 6.384012 7.202892 7.607918 7.135638 38 H 7.262705 7.902290 8.425677 8.775897 8.434510 39 H 9.230222 9.676656 9.956885 10.306524 10.140683 40 H 8.130481 8.300471 7.947143 7.990712 8.072307 41 H 5.774044 6.114029 5.893282 5.864709 5.763755 42 H 4.309115 5.251089 5.278645 4.281507 2.974924 43 H 4.676284 5.872755 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093786 4.721082 3.028397 2.508347 1.400614 27 C 7.279649 5.973847 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209125 4.270234 2.794430 29 C 6.492850 5.521975 4.950454 3.765426 2.422061 30 C 5.133181 4.137138 3.768413 2.486313 1.400061 31 C 8.829834 7.727398 6.620213 5.705434 4.229645 32 H 6.295526 7.319421 9.048563 9.453969 10.879275 33 H 5.003077 6.456265 8.792584 8.603283 9.779564 34 H 2.953573 3.063217 4.299903 4.663608 5.987740 35 H 4.923057 5.324898 6.754087 6.299678 6.963397 36 H 1.085130 2.130238 4.480261 3.914086 4.953198 37 H 4.931805 3.482820 1.080097 2.211369 2.943414 38 H 6.288263 4.840336 2.737436 2.738099 2.162745 39 H 8.220327 6.865134 5.070739 4.653157 3.404466 40 H 6.953916 6.157752 5.889775 4.632821 3.404748 41 H 4.484905 3.744532 4.035310 2.679158 2.147676 42 H 2.758853 4.154230 6.485966 6.219207 7.372945 43 H 3.082870 4.119965 6.095549 6.159738 7.451640 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399170 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228062 13.598492 12.713175 11.340819 33 H 11.050931 12.175541 12.169810 11.034521 9.786419 34 H 6.960865 8.219575 8.621023 7.867603 6.542395 35 H 8.144915 8.962800 8.750944 7.671285 6.704014 36 H 6.255108 7.325345 7.327801 6.258747 4.971076 37 H 2.922560 4.252544 5.282368 5.303592 4.304218 38 H 1.084260 2.131102 3.384620 3.872554 3.402074 39 H 2.146662 1.083920 2.157528 3.407879 3.872075 40 H 3.872495 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613435 9.736010 9.783781 8.717362 7.449276 43 H 8.518331 9.747065 10.032079 9.150717 7.832802 31 32 33 34 35 31 C 0.000000 32 H 15.005970 0.000000 33 H 13.458560 4.166973 0.000000 34 H 10.007451 5.504113 6.080838 0.000000 35 H 9.852854 7.880530 6.996248 4.191200 0.000000 36 H 8.645931 6.865237 4.864258 3.963100 5.178135 37 H 6.621991 9.745318 9.770930 5.004979 7.557726 38 H 4.582940 11.781753 11.257422 6.905398 8.589068 39 H 2.675684 14.045636 13.147827 9.024899 9.916996 40 H 2.676306 13.175030 11.220730 8.448758 7.758528 41 H 4.595894 10.705896 8.914623 6.105381 5.946080 42 H 11.092629 5.195693 2.573311 4.785261 6.272280 43 H 11.397036 4.810913 3.530612 4.753931 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591478 2.279696 0.000000 39 H 8.314104 4.705917 2.453797 0.000000 40 H 6.590555 6.321189 4.956565 4.303186 0.000000 41 H 4.194634 4.776311 4.296265 4.955352 2.475339 42 H 2.491788 7.491349 8.824428 10.690142 8.997572 43 H 3.227633 6.971431 8.519044 10.597373 9.609409 41 42 43 41 H 0.000000 42 H 6.657572 0.000000 43 H 7.235294 1.775806 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): 0.3258581 0.0643685 0.0619616 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 2863.8705618548 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 = 2863.8364139254 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000013 -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 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001298 -0.000000336 -0.000000125 2 9 -0.000000171 -0.000001660 0.000000039 3 9 -0.000001380 0.000001028 0.000000171 4 8 0.000001214 0.000000653 -0.000000194 5 1 0.000001222 0.000000882 0.000000043 6 7 0.000000085 0.000002204 -0.000000164 7 7 0.000000839 0.000001371 -0.000000022 8 7 0.000000058 0.000001687 -0.000000341 9 7 -0.000000022 -0.000000056 0.000000104 10 7 -0.000001045 -0.000001872 0.000000144 11 6 0.000000695 0.000001578 0.000000297 12 6 -0.000000087 0.000002056 0.000000070 13 6 0.000000217 0.000001771 -0.000000046 14 6 0.000000016 0.000000409 -0.000000152 15 6 0.000000159 0.000000826 -0.000000037 16 6 -0.000000113 -0.000000479 0.000000027 17 6 -0.000000685 -0.000001069 0.000000053 18 6 -0.000001198 -0.000000802 0.000000111 19 6 -0.000001338 -0.000000298 0.000000136 20 6 -0.000001101 0.000000540 0.000000040 21 6 0.000000282 0.000000485 0.000000023 22 6 0.000000298 0.000000057 -0.000000104 23 6 0.000001270 -0.000000668 -0.000000126 24 6 0.000000433 -0.000000648 0.000000004 25 6 0.000000180 -0.000000814 -0.000000046 26 6 0.000000702 -0.000001258 -0.000000098 27 6 0.000000303 -0.000001470 0.000000098 28 6 -0.000000437 -0.000001486 -0.000000024 29 6 -0.000000881 -0.000001001 0.000000049 30 6 -0.000000634 -0.000000882 0.000000029 31 6 -0.000000670 -0.000001847 0.000000083 32 1 0.000001047 0.000001466 -0.000000090 33 1 -0.000000708 0.000002396 0.000000049 34 1 0.000000597 -0.000000692 -0.000000061 35 1 -0.000001670 -0.000001322 0.000000189 36 1 -0.000000347 0.000000851 0.000000029 37 1 0.000001641 -0.000001015 -0.000000157 38 1 0.000001299 -0.000001285 -0.000000087 39 1 0.000000746 -0.000001773 -0.000000065 40 1 -0.000001524 -0.000001024 0.000000127 41 1 -0.000000973 -0.000000526 0.000000095 42 1 -0.000000312 0.000001948 0.000000008 43 1 0.000000694 0.000002074 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 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 0.000000228 RMS 0.000000072 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 DE= 4.18D-11 DEPred=-1.25D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.68921749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28307 0.71693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.637620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726884 5.241250 7.313441 2 9 0 -1.081512 8.017100 3.886817 3 9 0 3.942183 9.708344 4.065590 4 8 0 3.113895 5.632791 4.849611 5 1 0 3.282258 5.418405 3.910353 6 7 0 5.206629 7.486697 0.927465 7 7 0 4.349732 6.049034 2.434280 8 7 0 4.957426 7.084200 3.062074 9 7 0 2.067081 7.504729 8.473855 10 7 0 -0.540183 9.410967 15.374026 11 6 0 4.523283 6.339408 1.157404 12 6 0 5.457264 7.928566 2.149223 13 6 0 4.960816 7.154197 4.513324 14 6 0 3.562564 6.916601 5.053947 15 6 0 2.450177 8.030535 4.955503 16 6 0 1.092319 7.559593 4.617129 17 6 0 0.152945 8.435524 4.211237 18 6 0 0.395462 9.854119 4.353724 19 6 0 1.685157 10.264572 4.333183 20 6 0 2.693317 9.394635 4.472572 21 6 0 3.119342 7.538004 6.306967 22 6 0 2.338064 6.871809 7.369175 23 6 0 1.066660 5.465548 8.879416 24 6 0 1.345868 6.720263 9.346061 25 6 0 0.942435 7.281846 10.649996 26 6 0 0.409189 6.470525 11.659514 27 6 0 0.024131 7.012962 12.874864 28 6 0 0.174715 8.386430 13.099351 29 6 0 0.712976 9.206850 12.101922 30 6 0 1.092425 8.653127 10.889291 31 6 0 -0.220562 8.953015 14.357357 32 1 0 4.143967 5.700309 0.373444 33 1 0 5.982945 8.833439 2.414356 34 1 0 0.856079 6.508019 4.713119 35 1 0 -0.443346 10.491787 4.628010 36 1 0 3.765172 8.310302 6.711894 37 1 0 0.508549 4.673575 9.356805 38 1 0 0.300903 5.402547 11.506814 39 1 0 -0.386448 6.377556 13.651116 40 1 0 0.830258 10.270054 12.277982 41 1 0 1.509628 9.282275 10.112328 42 1 0 5.360564 8.120301 4.807263 43 1 0 5.603787 6.364187 4.909199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228211 0.000000 3 F 5.950716 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079001 4.343176 0.978015 0.000000 6 N 7.611265 6.969921 4.047514 4.816610 4.108364 7 N 5.598041 5.956640 4.027136 2.744882 1.927689 8 N 5.648627 6.165977 2.987289 2.949659 2.510107 9 N 2.566248 5.587225 5.273019 4.211308 5.162844 10 N 9.354099 11.584122 12.168022 11.763937 12.726642 11 C 6.850007 6.455855 4.488314 4.014733 3.157074 12 C 6.914229 6.766289 3.022507 4.249008 3.759407 13 C 4.685973 6.135702 2.785992 2.416379 2.488796 14 C 3.358845 4.913321 2.985764 1.375219 1.905510 15 C 3.723323 3.689863 2.415176 2.490163 2.933925 16 C 3.612131 2.338420 3.611516 2.802389 3.143255 17 C 4.722747 1.343208 3.999952 4.126749 4.357308 18 C 5.640139 2.402934 3.561391 5.045334 5.310906 19 C 5.841014 3.592329 2.339906 4.874566 5.120044 20 C 5.123977 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013183 4.640345 2.912950 3.868764 23 C 1.714200 6.004257 7.031562 4.523103 5.440835 24 C 2.542478 6.113698 6.599458 4.952431 5.915350 25 C 3.988984 7.097715 7.631565 6.409297 7.373600 26 C 4.704868 8.064050 8.979599 7.375094 8.331325 27 C 6.080111 9.111297 10.010970 8.709546 9.670598 28 C 6.765954 9.305122 9.876745 9.180387 10.144145 29 C 6.299487 8.492564 8.675361 8.434116 9.383780 30 C 4.982985 7.359699 7.469772 7.048865 7.997772 31 C 8.196737 10.547482 11.127418 10.608474 11.571651 32 H 7.363192 6.709467 5.453165 4.593657 3.651265 33 H 7.417474 7.262306 2.767082 4.940250 4.603713 34 H 3.020709 2.591207 4.492818 2.425363 2.778136 35 H 6.284074 2.660958 4.490318 6.026020 6.335168 36 H 3.733036 5.617594 2.998129 3.325857 4.055232 37 H 2.445798 6.605166 8.070669 5.293648 6.157278 38 H 4.432134 8.173819 9.336521 7.230787 8.160573 39 H 6.776687 9.925359 11.032384 9.501240 10.452839 40 H 7.123164 8.896196 8.800169 9.049856 9.978377 41 H 4.920452 6.860879 6.531608 6.602166 7.519056 42 H 5.270056 6.508318 2.254721 3.352167 3.524775 43 H 4.698058 6.962083 3.828315 2.595776 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618611 6.149659 0.000000 10 N 15.666263 14.235551 13.682898 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188460 14.596654 13 C 3.609621 2.432537 1.452941 4.917558 12.381795 14 C 4.478371 2.869662 2.437475 3.778642 11.382374 15 C 4.911097 3.727093 3.281298 3.577993 10.926732 16 C 5.526887 4.202066 4.193238 3.978380 11.036462 17 C 6.101078 5.144505 5.121493 4.764474 11.226744 18 C 6.363275 5.813707 5.491113 5.028859 11.068825 19 C 5.631720 5.336343 4.736901 4.990768 11.295176 20 C 4.746024 4.253398 3.528994 4.469249 11.370906 21 C 5.770480 4.327655 3.756836 2.409100 9.955485 22 C 7.078303 5.392305 5.045521 1.301667 8.877459 23 C 9.190098 7.256638 7.183283 2.307288 7.767125 24 C 9.293312 7.566140 7.257017 1.377054 6.865380 25 C 10.618518 8.979282 8.586954 2.459694 5.389598 26 C 11.799360 10.040442 9.745718 3.737192 4.831677 27 C 13.031617 11.342213 10.983320 4.876921 3.509229 28 C 13.201684 11.689223 11.194509 5.074806 2.595169 29 C 12.166360 10.800977 10.209791 4.230093 3.509806 30 C 10.840904 9.427543 8.869334 2.846595 4.832451 31 C 14.559069 13.095055 12.565327 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147065 33 H 2.151098 3.228110 2.128630 7.336006 14.520255 34 H 5.849468 4.196354 4.458585 4.074690 11.136948 35 H 7.392348 6.893773 6.575115 5.478621 10.800668 36 H 6.017951 4.873708 4.030630 2.576231 9.735506 37 H 10.051834 8.035417 8.076339 3.350232 7.729791 38 H 11.846200 9.955995 9.789014 4.091136 5.632955 39 H 13.942883 12.180178 11.882093 5.839037 3.491939 40 H 12.479340 11.273960 10.588491 4.862935 3.493083 41 H 10.062486 8.801845 8.150149 2.480931 5.648341 42 H 3.934206 3.308017 2.069228 4.966876 12.171324 43 H 4.155955 2.792347 2.085203 5.149359 12.511749 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054526 3.612670 1.517839 0.000000 15 C 4.645776 4.114387 2.695701 1.577322 0.000000 16 C 5.022954 5.027867 3.891066 2.589664 1.476502 17 C 5.728827 5.713556 4.984846 3.826590 2.448514 18 C 6.293534 5.847172 5.306365 4.376055 2.812375 19 C 5.792016 4.945240 4.520711 3.905517 2.442020 20 C 4.865545 3.897013 3.187911 2.689654 1.467348 21 C 5.470437 4.785944 2.599133 1.467190 1.586450 22 C 6.606416 6.172037 3.887731 2.619482 2.679743 23 C 8.505371 8.404722 6.089232 4.792630 4.887777 24 C 8.791765 8.376041 6.050743 4.834722 4.713100 25 C 10.189209 9.647025 7.336377 6.189851 5.938104 26 C 11.279950 10.865293 8.500162 7.333231 7.179347 27 C 12.569603 12.058053 9.711136 8.584669 8.344905 28 C 12.872857 12.166358 9.906817 8.852482 8.463252 29 C 11.938306 11.099482 8.935566 7.939732 7.448012 30 C 10.575146 9.796203 7.606852 6.570262 6.118901 31 C 14.267928 13.502805 11.268869 10.247559 9.817264 32 H 1.080241 3.137399 4.463142 4.870781 5.412406 33 H 3.151307 1.079551 2.875807 4.062013 4.425216 34 H 5.110766 5.455495 4.160088 2.758290 2.217646 35 H 7.345391 6.894323 6.352765 5.386157 3.812806 36 H 5.942350 4.881277 2.756784 2.175372 2.211875 37 H 9.280262 9.329201 7.031037 5.733477 5.866051 38 H 11.216795 10.978768 8.584403 7.387171 7.378711 39 H 13.423850 12.994159 10.615821 9.476106 9.294755 40 H 12.359437 11.379082 9.330594 8.420085 7.826767 41 H 9.896123 8.990407 6.912906 5.949637 5.389280 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904365 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741275 4.074195 3.658809 2.644538 22 C 3.098174 4.146386 4.664849 4.599388 3.857611 23 C 4.748976 5.607809 6.339712 6.639383 6.124052 24 C 4.809528 5.543609 5.970574 6.148674 5.720034 25 C 6.041117 6.588770 6.823402 7.024986 6.759441 26 C 7.158766 7.707381 8.051302 8.348534 8.088251 27 C 8.344460 8.780587 8.989988 9.289364 9.132110 28 C 8.571682 8.888276 8.870672 9.091455 9.043293 29 C 7.673296 7.948049 7.781667 7.900457 7.884415 30 C 6.366775 6.747324 6.681450 6.777215 6.654846 31 C 9.926597 10.166172 10.063009 10.287663 10.314781 32 H 5.547825 6.175623 6.866445 6.523633 5.705724 33 H 5.512995 6.113593 6.001908 4.919453 3.920822 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395128 4.393095 3.715360 2.709098 37 H 5.579822 6.384009 7.202891 7.607919 7.135640 38 H 7.262709 7.902296 8.425683 8.775901 8.434511 39 H 9.230216 9.676647 9.956876 10.306518 10.140680 40 H 8.130433 8.300399 7.947069 7.990664 8.072284 41 H 5.773993 6.113956 5.893208 5.864660 5.763731 42 H 4.309113 5.251087 5.278642 4.281503 2.974920 43 H 4.676285 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093784 4.721081 3.028398 2.508346 1.400614 27 C 7.279648 5.973845 4.409644 3.779565 2.421904 28 C 7.451653 6.309443 5.209123 4.270233 2.794430 29 C 6.492854 5.521976 4.950452 3.765426 2.422061 30 C 5.133185 4.137140 3.768410 2.486313 1.400061 31 C 8.829836 7.727398 6.620212 5.705433 4.229644 32 H 6.295528 7.319422 9.048563 9.453969 10.879274 33 H 5.003078 6.456266 8.792584 8.603286 9.779568 34 H 2.953571 3.063210 4.299898 4.663593 5.987719 35 H 4.923055 5.324891 6.754084 6.299658 6.963364 36 H 1.085130 2.130238 4.480261 3.914089 4.953202 37 H 4.931805 3.482820 1.080097 2.211369 2.943412 38 H 6.288258 4.840332 2.737440 2.738098 2.162744 39 H 8.220324 6.865132 5.070740 4.653156 3.404466 40 H 6.953921 6.157754 5.889772 4.632821 3.404748 41 H 4.484912 3.744535 4.035306 2.679158 2.147676 42 H 2.758851 4.154230 6.485966 6.219211 7.372951 43 H 3.082867 4.119965 6.095547 6.159741 7.451648 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228062 13.598489 12.713171 11.340815 33 H 11.050931 12.175542 12.169818 11.034534 9.786430 34 H 6.960857 8.219562 8.620996 7.867565 6.542358 35 H 8.144901 8.962776 8.750894 7.671213 6.703947 36 H 6.255105 7.325345 7.327808 6.258761 4.971091 37 H 2.922563 4.252544 5.282365 5.303587 4.304213 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407879 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613433 9.736011 9.783792 8.717380 7.449294 43 H 8.518328 9.747066 10.032092 9.150739 7.832824 31 32 33 34 35 31 C 0.000000 32 H 15.005967 0.000000 33 H 13.458569 4.166973 0.000000 34 H 10.007422 5.504124 6.080843 0.000000 35 H 9.852799 7.880548 6.996256 4.191200 0.000000 36 H 8.645939 6.865239 4.864260 3.963099 5.178133 37 H 6.621988 9.745318 9.770930 5.004976 7.557724 38 H 4.582940 11.781754 11.257416 6.905403 8.589076 39 H 2.675684 14.045636 13.147825 9.024893 9.916984 40 H 2.676306 13.175024 11.220747 8.448712 7.758434 41 H 4.595894 10.705891 8.914640 6.105333 5.945988 42 H 11.092641 5.195692 2.573310 4.785259 6.272276 43 H 11.397051 4.810913 3.530610 4.753932 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591468 2.279706 0.000000 39 H 8.314100 4.705920 2.453798 0.000000 40 H 6.590575 6.321182 4.956565 4.303187 0.000000 41 H 4.194659 4.776305 4.296265 4.955352 2.475340 42 H 2.491786 7.491349 8.824417 10.690138 8.997598 43 H 3.227628 6.971429 8.519029 10.597368 9.609441 41 42 43 41 H 0.000000 42 H 6.657598 0.000000 43 H 7.235326 1.775805 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): 0.3258587 0.0643686 0.0619616 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 2863.8708960195 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 = 2863.8367480842 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000011 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 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2757 1282. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2153 376. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001287 -0.000000241 -0.000000164 2 9 -0.000000320 -0.000001699 -0.000000010 3 9 -0.000001155 0.000001164 0.000000131 4 8 0.000001122 0.000000692 -0.000000076 5 1 0.000001230 0.000000751 -0.000000153 6 7 0.000000049 0.000002015 -0.000000003 7 7 0.000000863 0.000001380 -0.000000053 8 7 0.000000171 0.000001811 -0.000000097 9 7 0.000000071 -0.000000210 -0.000000049 10 7 -0.000000915 -0.000002031 -0.000000046 11 6 0.000000696 0.000001639 -0.000000049 12 6 -0.000000173 0.000002100 0.000000036 13 6 0.000000226 0.000001678 0.000000013 14 6 0.000000276 0.000000787 -0.000000066 15 6 -0.000000289 0.000000362 0.000000084 16 6 0.000000009 -0.000000498 0.000000026 17 6 -0.000000331 -0.000000913 0.000000077 18 6 -0.000001324 -0.000000929 0.000000118 19 6 -0.000001575 -0.000000110 0.000000112 20 6 -0.000001020 0.000000387 0.000000088 21 6 0.000000112 0.000000489 0.000000007 22 6 0.000000370 0.000000171 -0.000000006 23 6 0.000001171 -0.000000730 -0.000000081 24 6 0.000000508 -0.000000526 -0.000000046 25 6 0.000000160 -0.000000883 0.000000017 26 6 0.000000608 -0.000001199 -0.000000117 27 6 0.000000266 -0.000001722 -0.000000117 28 6 -0.000000343 -0.000001526 -0.000000160 29 6 -0.000000715 -0.000000983 -0.000000054 30 6 -0.000000549 -0.000000867 0.000000034 31 6 -0.000000924 -0.000001477 0.000000617 32 1 0.000001054 0.000001449 -0.000000101 33 1 -0.000000740 0.000002394 0.000000035 34 1 0.000000598 -0.000000594 -0.000000053 35 1 -0.000001610 -0.000001329 0.000000140 36 1 -0.000000377 0.000000890 0.000000007 37 1 0.000001623 -0.000001061 -0.000000135 38 1 0.000001172 -0.000001265 -0.000000130 39 1 0.000000620 -0.000001768 -0.000000037 40 1 -0.000001413 -0.000001007 0.000000205 41 1 -0.000000882 -0.000000545 0.000000132 42 1 -0.000000309 0.000001914 0.000000003 43 1 0.000000702 0.000002039 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 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 0.000000437 RMS 0.000000101 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= 8.19D-12 DEPred=-3.64D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.53124077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38862 0.61138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.104136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726868 5.241258 7.313436 2 9 0 -1.081512 8.017081 3.886790 3 9 0 3.942174 9.708348 4.065590 4 8 0 3.113898 5.632793 4.849616 5 1 0 3.282267 5.418405 3.910359 6 7 0 5.206636 7.486698 0.927472 7 7 0 4.349745 6.049032 2.434287 8 7 0 4.957430 7.084205 3.062081 9 7 0 2.067075 7.504732 8.473856 10 7 0 -0.540155 9.410960 15.374042 11 6 0 4.523297 6.339405 1.157411 12 6 0 5.457265 7.928572 2.149229 13 6 0 4.960815 7.154205 4.513331 14 6 0 3.562562 6.916606 5.053949 15 6 0 2.450170 8.030534 4.955497 16 6 0 1.092316 7.559586 4.617117 17 6 0 0.152940 8.435511 4.211217 18 6 0 0.395450 9.854108 4.353701 19 6 0 1.685144 10.264567 4.333167 20 6 0 2.693307 9.394634 4.472564 21 6 0 3.119332 7.538010 6.306965 22 6 0 2.338054 6.871815 7.369173 23 6 0 1.066647 5.465555 8.879412 24 6 0 1.345861 6.720267 9.346061 25 6 0 0.942434 7.281847 10.649999 26 6 0 0.409170 6.470529 11.659509 27 6 0 0.024118 7.012964 12.874862 28 6 0 0.174729 8.386427 13.099360 29 6 0 0.713008 9.206845 12.101939 30 6 0 1.092449 8.653123 10.889304 31 6 0 -0.220540 8.953010 14.357370 32 1 0 4.143988 5.700301 0.373452 33 1 0 5.982938 8.833449 2.414361 34 1 0 0.856080 6.508011 4.713108 35 1 0 -0.443361 10.491773 4.627980 36 1 0 3.765157 8.310312 6.711893 37 1 0 0.508535 4.673581 9.356800 38 1 0 0.300863 5.402554 11.506800 39 1 0 -0.386475 6.377559 13.651108 40 1 0 0.830309 10.270045 12.278007 41 1 0 1.509666 9.282270 10.112348 42 1 0 5.360558 8.120312 4.807268 43 1 0 5.603788 6.364199 4.909210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228202 0.000000 3 F 5.950713 5.303751 0.000000 4 O 2.854394 4.920704 4.232126 0.000000 5 H 3.745875 5.079000 4.343177 0.978015 0.000000 6 N 7.611263 6.969912 4.047515 4.816610 4.108363 7 N 5.598042 5.956637 4.027140 2.744883 1.927689 8 N 5.648628 6.165973 2.987290 2.949659 2.510107 9 N 2.566248 5.587242 5.273019 4.211307 5.162844 10 N 9.354099 11.584167 12.168024 11.763937 12.726643 11 C 6.850006 6.455849 4.488317 4.014733 3.157074 12 C 6.914228 6.766281 3.022506 4.249007 3.759406 13 C 4.685976 6.135701 2.785991 2.416379 2.488795 14 C 3.358846 4.913321 2.985764 1.375219 1.905510 15 C 3.723319 3.689863 2.415175 2.490163 2.933926 16 C 3.612124 2.338420 3.611517 2.802388 3.143254 17 C 4.722739 1.343208 3.999952 4.126749 4.357308 18 C 5.640132 2.402934 3.561390 5.045333 5.310906 19 C 5.841009 3.592329 2.339906 4.874566 5.120044 20 C 5.123973 4.060793 1.350449 3.804013 4.058737 21 C 2.868276 4.871739 3.226639 2.398698 3.203591 22 C 1.742231 5.013188 4.640343 2.912950 3.868764 23 C 1.714200 6.004261 7.031560 4.523103 5.440835 24 C 2.542479 6.113714 6.599458 4.952431 5.915350 25 C 3.988984 7.097740 7.631565 6.409296 7.373600 26 C 4.704868 8.064063 8.979599 7.375093 8.331325 27 C 6.080111 9.111317 10.010971 8.709546 9.670598 28 C 6.765954 9.305159 9.876746 9.180387 10.144146 29 C 6.299488 8.492614 8.675363 8.434116 9.383781 30 C 4.982985 7.359745 7.469773 7.048864 7.997774 31 C 8.196738 10.547524 11.127419 10.608474 11.571652 32 H 7.363190 6.709461 5.453169 4.593657 3.651265 33 H 7.417473 7.262297 2.767078 4.940249 4.603712 34 H 3.020703 2.591207 4.492818 2.425363 2.778134 35 H 6.284066 2.660958 4.490318 6.026019 6.335168 36 H 3.733037 5.617596 2.998126 3.325857 4.055232 37 H 2.445798 6.605168 8.070667 5.293649 6.157278 38 H 4.432134 8.173816 9.336521 7.230787 8.160573 39 H 6.776687 9.925372 11.032385 9.501240 10.452839 40 H 7.123165 8.896259 8.800170 9.049856 9.978379 41 H 4.920453 6.860938 6.531609 6.602166 7.519058 42 H 5.270060 6.508318 2.254720 3.352167 3.524775 43 H 4.698064 6.962082 3.828314 2.595776 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149658 0.000000 10 N 15.666262 14.235551 13.682895 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400831 12 C 1.323162 2.200120 1.340183 7.188458 14.596650 13 C 3.609621 2.432537 1.452941 4.917556 12.381787 14 C 4.478370 2.869663 2.437475 3.778642 11.382373 15 C 4.911095 3.727094 3.281298 3.577998 10.926742 16 C 5.526882 4.202066 4.193236 3.978391 11.036484 17 C 6.101071 5.144504 5.121490 4.764488 11.226778 18 C 6.363268 5.813707 5.491111 5.028874 11.068860 19 C 5.631715 5.336344 4.736899 4.990778 11.295199 20 C 4.746021 4.253400 3.528994 4.469254 11.370918 21 C 5.770478 4.327656 3.756836 2.409100 9.955484 22 C 7.078301 5.392306 5.045520 1.301667 8.877459 23 C 9.190097 7.256639 7.183283 2.307288 7.767127 24 C 9.293311 7.566141 7.257016 1.377054 6.865380 25 C 10.618517 8.979282 8.586952 2.459694 5.389599 26 C 11.799360 10.040443 9.745719 3.737193 4.831678 27 C 13.031617 11.342213 10.983319 4.876922 3.509230 28 C 13.201684 11.689223 11.194506 5.074806 2.595170 29 C 12.166359 10.800977 10.209786 4.230091 3.509806 30 C 10.840903 9.427543 8.869329 2.846593 4.832451 31 C 14.559068 13.095056 12.565324 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147070 33 H 2.151098 3.228110 2.128630 7.336003 14.520248 34 H 5.849462 4.196353 4.458583 4.074701 11.136970 35 H 7.392341 6.893772 6.575113 5.478638 10.800712 36 H 6.017951 4.873709 4.030630 2.576228 9.735500 37 H 10.051833 8.035418 8.076339 3.350232 7.729794 38 H 11.846200 9.955997 9.789017 4.091138 5.632955 39 H 13.942883 12.180179 11.882094 5.839038 3.491939 40 H 12.479339 11.273961 10.588484 4.862933 3.493083 41 H 10.062485 8.801845 8.150143 2.480928 5.648341 42 H 3.934206 3.308017 2.069229 4.966873 12.171314 43 H 4.155956 2.792346 2.085203 5.149354 12.511734 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645776 4.114384 2.695701 1.577322 0.000000 16 C 5.022951 5.027862 3.891065 2.589664 1.476503 17 C 5.728822 5.713549 4.984845 3.826590 2.448515 18 C 6.293530 5.847166 5.306365 4.376055 2.812375 19 C 5.792015 4.945235 4.520711 3.905518 2.442020 20 C 4.865545 3.897010 3.187911 2.689654 1.467348 21 C 5.470437 4.785942 2.599133 1.467190 1.586450 22 C 6.606415 6.172036 3.887731 2.619482 2.679744 23 C 8.505371 8.404721 6.089232 4.792630 4.887777 24 C 8.791765 8.376039 6.050742 4.834722 4.713104 25 C 10.189210 9.647022 7.336373 6.189850 5.938110 26 C 11.279951 10.865292 8.500162 7.333232 7.179350 27 C 12.569604 12.058052 9.711134 8.584669 8.344909 28 C 12.872858 12.166355 9.906810 8.852481 8.463261 29 C 11.938308 11.099477 8.935556 7.939730 7.448024 30 C 10.575148 9.796199 7.606842 6.570260 6.118912 31 C 14.267930 13.502802 11.268862 10.247558 9.817274 32 H 1.080241 3.137399 4.463142 4.870781 5.412406 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110762 5.455490 4.160088 2.758291 2.217646 35 H 7.345387 6.894316 6.352765 5.386158 3.812806 36 H 5.942350 4.881276 2.756784 2.175372 2.211875 37 H 9.280262 9.329200 7.031038 5.733478 5.866050 38 H 11.216795 10.978770 8.584408 7.387173 7.378711 39 H 13.423851 12.994159 10.615821 9.476107 9.294758 40 H 12.359439 11.379076 9.330581 8.420082 7.826781 41 H 9.896126 8.990400 6.912892 5.949634 5.389294 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904365 3.175882 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639099 3.741276 4.074196 3.658809 2.644537 22 C 3.098177 4.146390 4.664853 4.599390 3.857611 23 C 4.748977 5.607811 6.339713 6.639383 6.124051 24 C 4.809537 5.543622 5.970586 6.148681 5.720037 25 C 6.041131 6.588790 6.823421 7.024998 6.759447 26 C 7.158772 7.707390 8.051312 8.348540 8.088254 27 C 8.344471 8.780602 8.990004 9.289375 9.132116 28 C 8.571702 8.888305 8.870702 9.091474 9.043303 29 C 7.673323 7.948089 7.781708 7.900483 7.884428 30 C 6.366801 6.747361 6.681488 6.777239 6.654858 31 C 9.926618 10.166205 10.063042 10.287685 10.314792 32 H 5.547822 6.175619 6.866442 6.523632 5.705724 33 H 5.512989 6.113585 6.001900 4.919446 3.920816 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477895 4.395129 4.393096 3.715360 2.709097 37 H 5.579822 6.384010 7.202891 7.607918 7.135638 38 H 7.262707 7.902294 8.425681 8.775900 8.434511 39 H 9.230222 9.676656 9.956886 10.306525 10.140684 40 H 8.130466 8.300449 7.947121 7.990698 8.072301 41 H 5.774026 6.114004 5.893258 5.864694 5.763748 42 H 4.309113 5.251087 5.278642 4.281503 2.974920 43 H 4.676285 5.872756 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093785 4.721081 3.028397 2.508346 1.400614 27 C 7.279649 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492851 5.521976 4.950453 3.765426 2.422061 30 C 5.133182 4.137139 3.768412 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295528 7.319422 9.048562 9.453970 10.879276 33 H 5.003076 6.456264 8.792583 8.603284 9.779565 34 H 2.953572 3.063214 4.299900 4.663603 5.987733 35 H 4.923057 5.324896 6.754086 6.299672 6.963387 36 H 1.085130 2.130238 4.480261 3.914087 4.953199 37 H 4.931805 3.482820 1.080097 2.211369 2.943413 38 H 6.288261 4.840334 2.737438 2.738098 2.162744 39 H 8.220326 6.865133 5.070739 4.653157 3.404466 40 H 6.953918 6.157753 5.889774 4.632821 3.404748 41 H 4.484908 3.744534 4.035308 2.679158 2.147676 42 H 2.758852 4.154230 6.485966 6.219209 7.372947 43 H 3.082868 4.119964 6.095548 6.159738 7.451641 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228063 13.598493 12.713177 11.340820 33 H 11.050930 12.175540 12.169812 11.034525 9.786422 34 H 6.960863 8.219572 8.621016 7.867591 6.542383 35 H 8.144914 8.962796 8.750931 7.671264 6.703994 36 H 6.255106 7.325344 7.327803 6.258752 4.971081 37 H 2.922561 4.252544 5.282367 5.303590 4.304216 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613433 9.736009 9.783784 8.717367 7.449282 43 H 8.518327 9.747062 10.032081 9.150722 7.832808 31 32 33 34 35 31 C 0.000000 32 H 15.005971 0.000000 33 H 13.458563 4.166973 0.000000 34 H 10.007443 5.504121 6.080837 0.000000 35 H 9.852841 7.880545 6.996247 4.191200 0.000000 36 H 8.645933 6.865239 4.864258 3.963100 5.178136 37 H 6.621991 9.745317 9.770929 5.004977 7.557725 38 H 4.582940 11.781753 11.257419 6.905401 8.589074 39 H 2.675684 14.045637 13.147825 9.024899 9.916997 40 H 2.676307 13.175031 11.220735 8.448743 7.758500 41 H 4.595894 10.705897 8.914629 6.105365 5.946050 42 H 11.092632 5.195692 2.573311 4.785259 6.272277 43 H 11.397038 4.810912 3.530612 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591474 2.279700 0.000000 39 H 8.314101 4.705918 2.453798 0.000000 40 H 6.590562 6.321186 4.956565 4.303187 0.000000 41 H 4.194643 4.776309 4.296265 4.955352 2.475339 42 H 2.491787 7.491349 8.824424 10.690139 8.997580 43 H 3.227629 6.971431 8.519036 10.597368 9.609418 41 42 43 41 H 0.000000 42 H 6.657581 0.000000 43 H 7.235304 1.775805 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): 0.3258582 0.0643685 0.0619615 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 2863.8705371823 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 = 2863.8363892563 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 187. 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 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001310 -0.000000258 -0.000000098 2 9 -0.000000201 -0.000001650 0.000000059 3 9 -0.000001265 0.000001101 0.000000124 4 8 0.000001120 0.000000670 -0.000000116 5 1 0.000001215 0.000000767 -0.000000121 6 7 0.000000076 0.000002048 -0.000000077 7 7 0.000000872 0.000001468 -0.000000048 8 7 0.000000115 0.000001735 -0.000000147 9 7 0.000000019 -0.000000105 0.000000019 10 7 -0.000001000 -0.000001953 0.000000069 11 6 0.000000640 0.000001601 0.000000048 12 6 -0.000000134 0.000002079 0.000000123 13 6 0.000000270 0.000001708 -0.000000014 14 6 0.000000245 0.000000689 -0.000000129 15 6 -0.000000116 0.000000518 0.000000050 16 6 0.000000015 -0.000000552 0.000000025 17 6 -0.000000611 -0.000000953 -0.000000005 18 6 -0.000001258 -0.000000877 0.000000140 19 6 -0.000001464 -0.000000221 0.000000155 20 6 -0.000001025 0.000000530 -0.000000001 21 6 0.000000137 0.000000508 0.000000054 22 6 0.000000375 0.000000081 -0.000000093 23 6 0.000001222 -0.000000702 -0.000000083 24 6 0.000000449 -0.000000644 -0.000000042 25 6 0.000000192 -0.000000876 -0.000000008 26 6 0.000000698 -0.000001224 -0.000000056 27 6 0.000000360 -0.000001478 -0.000000003 28 6 -0.000000425 -0.000001463 0.000000005 29 6 -0.000000919 -0.000001077 0.000000090 30 6 -0.000000641 -0.000000826 0.000000039 31 6 -0.000000730 -0.000001723 0.000000117 32 1 0.000001040 0.000001455 -0.000000124 33 1 -0.000000723 0.000002401 0.000000027 34 1 0.000000591 -0.000000647 -0.000000047 35 1 -0.000001640 -0.000001322 0.000000181 36 1 -0.000000355 0.000000901 0.000000022 37 1 0.000001634 -0.000001046 -0.000000142 38 1 0.000001272 -0.000001299 -0.000000103 39 1 0.000000718 -0.000001783 -0.000000045 40 1 -0.000001510 -0.000001015 0.000000138 41 1 -0.000000951 -0.000000518 0.000000082 42 1 -0.000000315 0.000001910 0.000000006 43 1 0.000000700 0.000002043 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 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 0.000000184 RMS 0.000000042 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= -1.09D-11 DEPred=-4.10D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.22681799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66674 0.33326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 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 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 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 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.421607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726873 5.241255 7.313438 2 9 0 -1.081512 8.017087 3.886800 3 9 0 3.942177 9.708347 4.065590 4 8 0 3.113897 5.632792 4.849614 5 1 0 3.282265 5.418405 3.910357 6 7 0 5.206633 7.486698 0.927469 7 7 0 4.349741 6.049032 2.434285 8 7 0 4.957428 7.084204 3.062079 9 7 0 2.067078 7.504731 8.473855 10 7 0 -0.540163 9.410963 15.374037 11 6 0 4.523293 6.339405 1.157409 12 6 0 5.457264 7.928570 2.149226 13 6 0 4.960816 7.154203 4.513328 14 6 0 3.562563 6.916604 5.053948 15 6 0 2.450172 8.030534 4.955499 16 6 0 1.092317 7.559588 4.617122 17 6 0 0.152941 8.435515 4.211224 18 6 0 0.395454 9.854111 4.353709 19 6 0 1.685148 10.264569 4.333173 20 6 0 2.693310 9.394635 4.472567 21 6 0 3.119335 7.538008 6.306966 22 6 0 2.338058 6.871813 7.369173 23 6 0 1.066651 5.465553 8.879413 24 6 0 1.345863 6.720266 9.346061 25 6 0 0.942434 7.281847 10.649998 26 6 0 0.409175 6.470528 11.659510 27 6 0 0.024122 7.012963 12.874862 28 6 0 0.174725 8.386428 13.099357 29 6 0 0.712998 9.206846 12.101933 30 6 0 1.092442 8.653124 10.889300 31 6 0 -0.220547 8.953012 14.357366 32 1 0 4.143983 5.700302 0.373450 33 1 0 5.982939 8.833447 2.414359 34 1 0 0.856080 6.508013 4.713112 35 1 0 -0.443357 10.491778 4.627991 36 1 0 3.765162 8.310309 6.711893 37 1 0 0.508538 4.673580 9.356801 38 1 0 0.300875 5.402552 11.506804 39 1 0 -0.386468 6.377558 13.651110 40 1 0 0.830294 10.270048 12.277999 41 1 0 1.509654 9.282271 10.112342 42 1 0 5.360559 8.120309 4.807266 43 1 0 5.603788 6.364196 4.909206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228204 0.000000 3 F 5.950714 5.303751 0.000000 4 O 2.854394 4.920704 4.232126 0.000000 5 H 3.745876 5.079001 4.343177 0.978015 0.000000 6 N 7.611264 6.969916 4.047515 4.816610 4.108363 7 N 5.598042 5.956639 4.027139 2.744883 1.927689 8 N 5.648628 6.165974 2.987290 2.949658 2.510106 9 N 2.566248 5.587235 5.273019 4.211308 5.162844 10 N 9.354099 11.584151 12.168023 11.763937 12.726643 11 C 6.850006 6.455853 4.488317 4.014732 3.157074 12 C 6.914228 6.766283 3.022506 4.249007 3.759406 13 C 4.685975 6.135701 2.785991 2.416379 2.488795 14 C 3.358845 4.913321 2.985764 1.375219 1.905510 15 C 3.723320 3.689863 2.415176 2.490163 2.933926 16 C 3.612125 2.338420 3.611517 2.802388 3.143255 17 C 4.722741 1.343208 3.999952 4.126749 4.357309 18 C 5.640134 2.402934 3.561390 5.045334 5.310907 19 C 5.841010 3.592329 2.339906 4.874566 5.120045 20 C 5.123974 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871738 3.226640 2.398698 3.203592 22 C 1.742231 5.013186 4.640344 2.912950 3.868764 23 C 1.714200 6.004258 7.031561 4.523103 5.440835 24 C 2.542479 6.113707 6.599458 4.952431 5.915351 25 C 3.988984 7.097730 7.631565 6.409297 7.373601 26 C 4.704868 8.064057 8.979599 7.375094 8.331326 27 C 6.080111 9.111309 10.010970 8.709546 9.670598 28 C 6.765954 9.305146 9.876746 9.180387 10.144146 29 C 6.299487 8.492597 8.675362 8.434116 9.383781 30 C 4.982985 7.359729 7.469773 7.048865 7.997774 31 C 8.196737 10.547509 11.127419 10.608474 11.571652 32 H 7.363191 6.709465 5.453169 4.593657 3.651265 33 H 7.417473 7.262299 2.767079 4.940249 4.603712 34 H 3.020704 2.591207 4.492818 2.425363 2.778136 35 H 6.284068 2.660958 4.490318 6.026020 6.335169 36 H 3.733037 5.617596 2.998128 3.325857 4.055232 37 H 2.445798 6.605165 8.070667 5.293649 6.157279 38 H 4.432134 8.173814 9.336521 7.230788 8.160573 39 H 6.776687 9.925365 11.032385 9.501240 10.452839 40 H 7.123165 8.896238 8.800170 9.049856 9.978379 41 H 4.920453 6.860918 6.531609 6.602166 7.519058 42 H 5.270059 6.508317 2.254720 3.352167 3.524775 43 H 4.698063 6.962083 3.828314 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149658 0.000000 10 N 15.666263 14.235552 13.682896 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400830 12 C 1.323162 2.200120 1.340183 7.188458 14.596652 13 C 3.609621 2.432537 1.452941 4.917557 12.381790 14 C 4.478370 2.869663 2.437475 3.778642 11.382373 15 C 4.911096 3.727095 3.281298 3.577997 10.926738 16 C 5.526884 4.202067 4.193237 3.978387 11.036476 17 C 6.101074 5.144506 5.121491 4.764483 11.226766 18 C 6.363271 5.813708 5.491112 5.028869 11.068847 19 C 5.631717 5.336345 4.736900 4.990775 11.295191 20 C 4.746023 4.253400 3.528994 4.469252 11.370914 21 C 5.770479 4.327656 3.756836 2.409100 9.955484 22 C 7.078302 5.392306 5.045520 1.301667 8.877459 23 C 9.190097 7.256639 7.183283 2.307288 7.767126 24 C 9.293312 7.566141 7.257016 1.377054 6.865380 25 C 10.618518 8.979282 8.586953 2.459694 5.389599 26 C 11.799360 10.040443 9.745719 3.737193 4.831678 27 C 13.031617 11.342213 10.983320 4.876922 3.509230 28 C 13.201684 11.689223 11.194507 5.074806 2.595170 29 C 12.166360 10.800977 10.209788 4.230092 3.509806 30 C 10.840903 9.427543 8.869331 2.846593 4.832451 31 C 14.559069 13.095056 12.565325 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147069 33 H 2.151098 3.228110 2.128630 7.336004 14.520250 34 H 5.849464 4.196354 4.458584 4.074697 11.136962 35 H 7.392344 6.893774 6.575114 5.478632 10.800696 36 H 6.017951 4.873709 4.030630 2.576229 9.735502 37 H 10.051834 8.035418 8.076339 3.350232 7.729793 38 H 11.846200 9.955996 9.789016 4.091137 5.632955 39 H 13.942883 12.180179 11.882094 5.839038 3.491939 40 H 12.479339 11.273961 10.588486 4.862933 3.493083 41 H 10.062485 8.801845 8.150144 2.480929 5.648341 42 H 3.934206 3.308017 2.069228 4.966874 12.171318 43 H 4.155956 2.792346 2.085203 5.149356 12.511739 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645777 4.114385 2.695701 1.577322 0.000000 16 C 5.022953 5.027864 3.891065 2.589663 1.476503 17 C 5.728825 5.713551 4.984845 3.826590 2.448515 18 C 6.293533 5.847168 5.306365 4.376055 2.812375 19 C 5.792016 4.945237 4.520711 3.905518 2.442020 20 C 4.865546 3.897011 3.187911 2.689654 1.467348 21 C 5.470437 4.785942 2.599133 1.467190 1.586450 22 C 6.606416 6.172036 3.887731 2.619482 2.679744 23 C 8.505371 8.404722 6.089232 4.792630 4.887776 24 C 8.791765 8.376040 6.050743 4.834722 4.713102 25 C 10.189210 9.647023 7.336375 6.189850 5.938107 26 C 11.279951 10.865293 8.500162 7.333232 7.179349 27 C 12.569604 12.058053 9.711135 8.584669 8.344907 28 C 12.872858 12.166356 9.906812 8.852482 8.463258 29 C 11.938307 11.099478 8.935559 7.939730 7.448020 30 C 10.575147 9.796200 7.606845 6.570261 6.118908 31 C 14.267930 13.502803 11.268865 10.247559 9.817270 32 H 1.080241 3.137399 4.463142 4.870781 5.412408 33 H 3.151307 1.079551 2.875808 4.062012 4.425212 34 H 5.110764 5.455492 4.160088 2.758290 2.217646 35 H 7.345390 6.894318 6.352765 5.386157 3.812806 36 H 5.942350 4.881277 2.756784 2.175372 2.211875 37 H 9.280262 9.329200 7.031038 5.733478 5.866050 38 H 11.216795 10.978769 8.584406 7.387172 7.378710 39 H 13.423851 12.994159 10.615822 9.476107 9.294756 40 H 12.359439 11.379078 9.330585 8.420083 7.826776 41 H 9.896126 8.990402 6.912896 5.949635 5.389289 42 H 4.146576 2.666700 1.086073 2.177739 2.915542 43 H 3.904365 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741276 4.074196 3.658809 2.644538 22 C 3.098175 4.146389 4.664851 4.599390 3.857611 23 C 4.748975 5.607809 6.339712 6.639382 6.124051 24 C 4.809533 5.543617 5.970581 6.148678 5.720036 25 C 6.041125 6.588782 6.823414 7.024993 6.759445 26 C 7.158769 7.707386 8.051307 8.348537 8.088253 27 C 8.344466 8.780596 8.989997 9.289371 9.132113 28 C 8.571695 8.888295 8.870691 9.091467 9.043299 29 C 7.673314 7.948075 7.781694 7.900474 7.884423 30 C 6.366792 6.747348 6.681475 6.777231 6.654854 31 C 9.926610 10.166193 10.063030 10.287677 10.314788 32 H 5.547825 6.175622 6.866445 6.523634 5.705726 33 H 5.512990 6.113587 6.001902 4.919447 3.920817 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395129 4.393096 3.715361 2.709098 37 H 5.579821 6.384008 7.202890 7.607917 7.135638 38 H 7.262707 7.902293 8.425680 8.775899 8.434511 39 H 9.230219 9.676652 9.956881 10.306522 10.140682 40 H 8.130454 8.300432 7.947104 7.990687 8.072295 41 H 5.774015 6.113988 5.893241 5.864682 5.763742 42 H 4.309113 5.251086 5.278642 4.281503 2.974920 43 H 4.676285 5.872756 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093785 4.721081 3.028397 2.508346 1.400614 27 C 7.279649 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492852 5.521976 4.950453 3.765426 2.422061 30 C 5.133183 4.137139 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295529 7.319423 9.048563 9.453970 10.879276 33 H 5.003077 6.456265 8.792583 8.603284 9.779565 34 H 2.953572 3.063212 4.299898 4.663599 5.987728 35 H 4.923056 5.324894 6.754084 6.299666 6.963378 36 H 1.085130 2.130238 4.480261 3.914088 4.953200 37 H 4.931805 3.482820 1.080097 2.211369 2.943413 38 H 6.288260 4.840334 2.737438 2.738098 2.162744 39 H 8.220326 6.865133 5.070740 4.653157 3.404466 40 H 6.953919 6.157753 5.889773 4.632821 3.404748 41 H 4.484909 3.744534 4.035307 2.679158 2.147676 42 H 2.758851 4.154230 6.485966 6.219209 7.372948 43 H 3.082868 4.119965 6.095548 6.159739 7.451644 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228063 13.598492 12.713176 11.340819 33 H 11.050930 12.175541 12.169813 11.034527 9.786424 34 H 6.960860 8.219568 8.621008 7.867582 6.542374 35 H 8.144908 8.962788 8.750918 7.671246 6.703977 36 H 6.255106 7.325345 7.327805 6.258755 4.971085 37 H 2.922561 4.252544 5.282367 5.303589 4.304215 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613433 9.736010 9.783786 8.717371 7.449286 43 H 8.518328 9.747064 10.032085 9.150727 7.832813 31 32 33 34 35 31 C 0.000000 32 H 15.005971 0.000000 33 H 13.458564 4.166973 0.000000 34 H 10.007436 5.504123 6.080838 0.000000 35 H 9.852826 7.880548 6.996249 4.191200 0.000000 36 H 8.645935 6.865239 4.864258 3.963099 5.178135 37 H 6.621990 9.745318 9.770929 5.004975 7.557723 38 H 4.582940 11.781754 11.257418 6.905400 8.589073 39 H 2.675684 14.045637 13.147825 9.024896 9.916991 40 H 2.676307 13.175030 11.220739 8.448733 7.758478 41 H 4.595894 10.705896 8.914631 6.105354 5.946029 42 H 11.092635 5.195692 2.573310 4.785258 6.272276 43 H 11.397042 4.810912 3.530612 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591472 2.279702 0.000000 39 H 8.314101 4.705918 2.453798 0.000000 40 H 6.590566 6.321185 4.956565 4.303187 0.000000 41 H 4.194648 4.776307 4.296265 4.955352 2.475340 42 H 2.491786 7.491350 8.824422 10.690139 8.997585 43 H 3.227628 6.971431 8.519034 10.597369 9.609425 41 42 43 41 H 0.000000 42 H 6.657586 0.000000 43 H 7.235310 1.775805 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): 0.3258584 0.0643685 0.0619616 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 2863.8706526579 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 = 2863.8365047293 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001282 -0.000000262 -0.000000104 2 9 -0.000000139 -0.000001642 0.000000044 3 9 -0.000001297 0.000001086 0.000000164 4 8 0.000001105 0.000000655 -0.000000112 5 1 0.000001216 0.000000773 -0.000000105 6 7 0.000000075 0.000002041 -0.000000097 7 7 0.000000915 0.000001503 -0.000000060 8 7 0.000000121 0.000001709 -0.000000137 9 7 0.000000014 -0.000000084 0.000000091 10 7 -0.000000964 -0.000001969 0.000000093 11 6 0.000000645 0.000001556 0.000000041 12 6 -0.000000179 0.000002109 0.000000159 13 6 0.000000267 0.000001714 -0.000000047 14 6 0.000000323 0.000000699 -0.000000123 15 6 -0.000000110 0.000000532 0.000000083 16 6 -0.000000006 -0.000000561 0.000000030 17 6 -0.000000720 -0.000000947 -0.000000024 18 6 -0.000001212 -0.000000852 0.000000106 19 6 -0.000001407 -0.000000343 0.000000166 20 6 -0.000001041 0.000000640 -0.000000022 21 6 0.000000115 0.000000530 0.000000044 22 6 0.000000362 0.000000037 -0.000000134 23 6 0.000001201 -0.000000651 -0.000000095 24 6 0.000000455 -0.000000684 -0.000000018 25 6 0.000000187 -0.000000871 -0.000000031 26 6 0.000000634 -0.000001199 -0.000000082 27 6 0.000000317 -0.000001519 -0.000000036 28 6 -0.000000409 -0.000001466 0.000000020 29 6 -0.000000843 -0.000001076 0.000000083 30 6 -0.000000588 -0.000000847 0.000000052 31 6 -0.000000766 -0.000001694 0.000000123 32 1 0.000001049 0.000001447 -0.000000131 33 1 -0.000000722 0.000002409 0.000000026 34 1 0.000000586 -0.000000684 -0.000000047 35 1 -0.000001659 -0.000001314 0.000000168 36 1 -0.000000359 0.000000914 0.000000024 37 1 0.000001649 -0.000001038 -0.000000153 38 1 0.000001220 -0.000001287 -0.000000117 39 1 0.000000680 -0.000001775 -0.000000057 40 1 -0.000001456 -0.000001020 0.000000162 41 1 -0.000000917 -0.000000527 0.000000106 42 1 -0.000000309 0.000001913 0.000000013 43 1 0.000000687 0.000002044 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 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 0.000000166 RMS 0.000000047 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= -2.55D-11 DEPred=-6.42D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.21130677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58840 0.41160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.371339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726866 5.241259 7.313435 2 9 0 -1.081513 8.017085 3.886792 3 9 0 3.942174 9.708348 4.065587 4 8 0 3.113897 5.632793 4.849615 5 1 0 3.282267 5.418405 3.910358 6 7 0 5.206638 7.486695 0.927472 7 7 0 4.349748 6.049029 2.434288 8 7 0 4.957430 7.084204 3.062081 9 7 0 2.067074 7.504733 8.473855 10 7 0 -0.540151 9.410958 15.374044 11 6 0 4.523301 6.339400 1.157412 12 6 0 5.457265 7.928570 2.149229 13 6 0 4.960814 7.154206 4.513331 14 6 0 3.562561 6.916606 5.053948 15 6 0 2.450170 8.030536 4.955497 16 6 0 1.092316 7.559588 4.617118 17 6 0 0.152940 8.435514 4.211218 18 6 0 0.395451 9.854111 4.353703 19 6 0 1.685145 10.264568 4.333167 20 6 0 2.693308 9.394636 4.472563 21 6 0 3.119331 7.538011 6.306965 22 6 0 2.338053 6.871815 7.369172 23 6 0 1.066645 5.465555 8.879411 24 6 0 1.345859 6.720268 9.346060 25 6 0 0.942432 7.281847 10.649998 26 6 0 0.409173 6.470528 11.659510 27 6 0 0.024123 7.012962 12.874863 28 6 0 0.174730 8.386426 13.099360 29 6 0 0.713003 9.206845 12.101937 30 6 0 1.092444 8.653124 10.889302 31 6 0 -0.220538 8.953008 14.357371 32 1 0 4.143994 5.700294 0.373453 33 1 0 5.982936 8.833449 2.414360 34 1 0 0.856079 6.508013 4.713108 35 1 0 -0.443360 10.491777 4.627983 36 1 0 3.765157 8.310312 6.711893 37 1 0 0.508532 4.673582 9.356798 38 1 0 0.300870 5.402553 11.506802 39 1 0 -0.386466 6.377557 13.651111 40 1 0 0.830302 10.270046 12.278005 41 1 0 1.509657 9.282272 10.112345 42 1 0 5.360557 8.120312 4.807268 43 1 0 5.603787 6.364200 4.909211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228201 0.000000 3 F 5.950714 5.303751 0.000000 4 O 2.854394 4.920705 4.232126 0.000000 5 H 3.745876 5.079003 4.343177 0.978015 0.000000 6 N 7.611263 6.969916 4.047515 4.816609 4.108362 7 N 5.598042 5.956644 4.027142 2.744883 1.927689 8 N 5.648628 6.165975 2.987291 2.949658 2.510106 9 N 2.566248 5.587240 5.273021 4.211308 5.162844 10 N 9.354099 11.584166 12.168027 11.763937 12.726643 11 C 6.850006 6.455857 4.488319 4.014732 3.157073 12 C 6.914228 6.766282 3.022505 4.249006 3.759405 13 C 4.685976 6.135701 2.785991 2.416379 2.488795 14 C 3.358846 4.913321 2.985764 1.375219 1.905510 15 C 3.723319 3.689864 2.415176 2.490163 2.933927 16 C 3.612123 2.338420 3.611516 2.802389 3.143256 17 C 4.722739 1.343208 3.999952 4.126749 4.357310 18 C 5.640132 2.402934 3.561390 5.045334 5.310908 19 C 5.841008 3.592329 2.339906 4.874565 5.120046 20 C 5.123973 4.060794 1.350449 3.804014 4.058739 21 C 2.868277 4.871739 3.226641 2.398698 3.203592 22 C 1.742231 5.013186 4.640345 2.912950 3.868764 23 C 1.714200 6.004259 7.031562 4.523103 5.440835 24 C 2.542478 6.113712 6.599460 4.952431 5.915351 25 C 3.988984 7.097738 7.631568 6.409297 7.373601 26 C 4.704868 8.064064 8.979602 7.375093 8.331325 27 C 6.080111 9.111318 10.010973 8.709546 9.670598 28 C 6.765954 9.305158 9.876750 9.180387 10.144146 29 C 6.299488 8.492610 8.675366 8.434116 9.383782 30 C 4.982985 7.359740 7.469776 7.048865 7.997774 31 C 8.196737 10.547524 11.127423 10.608474 11.571653 32 H 7.363190 6.709471 5.453171 4.593656 3.651264 33 H 7.417472 7.262296 2.767075 4.940248 4.603711 34 H 3.020702 2.591207 4.492818 2.425363 2.778137 35 H 6.284065 2.660959 4.490318 6.026020 6.335170 36 H 3.733037 5.617596 2.998129 3.325857 4.055232 37 H 2.445798 6.605166 8.070668 5.293649 6.157278 38 H 4.432134 8.173819 9.336523 7.230787 8.160572 39 H 6.776687 9.925375 11.032387 9.501239 10.452839 40 H 7.123165 8.896253 8.800174 9.049856 9.978380 41 H 4.920453 6.860930 6.531613 6.602167 7.519059 42 H 5.270060 6.508317 2.254719 3.352167 3.524775 43 H 4.698064 6.962083 3.828314 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149658 0.000000 10 N 15.666264 14.235553 13.682895 7.618656 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400833 12 C 1.323162 2.200120 1.340183 7.188458 14.596651 13 C 3.609621 2.432537 1.452941 4.917556 12.381787 14 C 4.478370 2.869664 2.437475 3.778642 11.382373 15 C 4.911096 3.727098 3.281299 3.577998 10.926743 16 C 5.526884 4.202071 4.193237 3.978390 11.036484 17 C 6.101075 5.144511 5.121493 4.764487 11.226778 18 C 6.363272 5.813713 5.491113 5.028872 11.068860 19 C 5.631719 5.336349 4.736901 4.990777 11.295201 20 C 4.746024 4.253404 3.528995 4.469255 11.370919 21 C 5.770479 4.327657 3.756836 2.409100 9.955484 22 C 7.078302 5.392307 5.045521 1.301668 8.877459 23 C 9.190097 7.256639 7.183283 2.307288 7.767127 24 C 9.293312 7.566141 7.257016 1.377054 6.865380 25 C 10.618518 8.979283 8.586952 2.459694 5.389599 26 C 11.799360 10.040443 9.745718 3.737193 4.831678 27 C 13.031617 11.342214 10.983319 4.876922 3.509230 28 C 13.201685 11.689224 11.194507 5.074805 2.595170 29 C 12.166361 10.800979 10.209788 4.230092 3.509806 30 C 10.840905 9.427545 8.869330 2.846593 4.832451 31 C 14.559070 13.095057 12.565324 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554888 16.147073 33 H 2.151098 3.228110 2.128630 7.336003 14.520247 34 H 5.849463 4.196357 4.458584 4.074700 11.136970 35 H 7.392346 6.893779 6.575115 5.478635 10.800711 36 H 6.017951 4.873710 4.030630 2.576229 9.735500 37 H 10.051833 8.035418 8.076339 3.350232 7.729793 38 H 11.846199 9.955996 9.789015 4.091137 5.632955 39 H 13.942883 12.180179 11.882093 5.839038 3.491939 40 H 12.479342 11.273963 10.588486 4.862933 3.493083 41 H 10.062488 8.801848 8.150145 2.480929 5.648341 42 H 3.934206 3.308017 2.069229 4.966873 12.171314 43 H 4.155956 2.792345 2.085203 5.149353 12.511732 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612668 1.517839 0.000000 15 C 4.645779 4.114384 2.695701 1.577322 0.000000 16 C 5.022956 5.027863 3.891065 2.589664 1.476503 17 C 5.728829 5.713550 4.984845 3.826590 2.448515 18 C 6.293537 5.847168 5.306365 4.376055 2.812375 19 C 5.792020 4.945236 4.520711 3.905517 2.442020 20 C 4.865549 3.897010 3.187911 2.689654 1.467348 21 C 5.470438 4.785942 2.599133 1.467190 1.586450 22 C 6.606416 6.172036 3.887731 2.619482 2.679744 23 C 8.505371 8.404721 6.089232 4.792630 4.887777 24 C 8.791766 8.376039 6.050742 4.834722 4.713104 25 C 10.189211 9.647022 7.336373 6.189850 5.938110 26 C 11.279951 10.865292 8.500160 7.333231 7.179351 27 C 12.569605 12.058052 9.711133 8.584669 8.344910 28 C 12.872860 12.166355 9.906810 8.852481 8.463261 29 C 11.938310 11.099478 8.935557 7.939730 7.448024 30 C 10.575150 9.796200 7.606843 6.570261 6.118912 31 C 14.267932 13.502802 11.268861 10.247558 9.817274 32 H 1.080241 3.137399 4.463142 4.870782 5.412411 33 H 3.151307 1.079551 2.875808 4.062010 4.425210 34 H 5.110765 5.455490 4.160088 2.758290 2.217646 35 H 7.345395 6.894318 6.352765 5.386157 3.812806 36 H 5.942351 4.881277 2.756783 2.175372 2.211875 37 H 9.280261 9.329199 7.031037 5.733478 5.866050 38 H 11.216795 10.978768 8.584405 7.387172 7.378711 39 H 13.423851 12.994158 10.615819 9.476106 9.294759 40 H 12.359442 11.379078 9.330582 8.420083 7.826781 41 H 9.896129 8.990402 6.912895 5.949635 5.389293 42 H 4.146576 2.666700 1.086073 2.177739 2.915542 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639099 3.741276 4.074196 3.658809 2.644538 22 C 3.098176 4.146389 4.664852 4.599390 3.857612 23 C 4.748976 5.607810 6.339712 6.639382 6.124052 24 C 4.809536 5.543620 5.970584 6.148681 5.720038 25 C 6.041130 6.588788 6.823420 7.024998 6.759448 26 C 7.158773 7.707391 8.051313 8.348541 8.088256 27 C 8.344471 8.780604 8.990005 9.289376 9.132117 28 C 8.571702 8.888305 8.870701 9.091475 9.043304 29 C 7.673321 7.948086 7.781705 7.900483 7.884429 30 C 6.366798 6.747357 6.681484 6.777238 6.654859 31 C 9.926618 10.166204 10.063042 10.287686 10.314794 32 H 5.547829 6.175628 6.866451 6.523639 5.705730 33 H 5.512987 6.113584 6.001899 4.919444 3.920814 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477895 4.395130 4.393096 3.715361 2.709099 37 H 5.579821 6.384009 7.202890 7.607918 7.135639 38 H 7.262709 7.902296 8.425684 8.775902 8.434513 39 H 9.230224 9.676659 9.956888 10.306527 10.140686 40 H 8.130463 8.300445 7.947117 7.990697 8.072302 41 H 5.774022 6.113998 5.893251 5.864691 5.763748 42 H 4.309112 5.251086 5.278641 4.281502 2.974919 43 H 4.676285 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093785 4.721081 3.028397 2.508346 1.400614 27 C 7.279648 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492852 5.521976 4.950453 3.765426 2.422061 30 C 5.133183 4.137139 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295530 7.319424 9.048563 9.453971 10.879278 33 H 5.003076 6.456264 8.792582 8.603283 9.779564 34 H 2.953572 3.063213 4.299900 4.663602 5.987733 35 H 4.923056 5.324894 6.754084 6.299669 6.963385 36 H 1.085130 2.130238 4.480261 3.914087 4.953199 37 H 4.931805 3.482820 1.080097 2.211369 2.943413 38 H 6.288260 4.840334 2.737438 2.738098 2.162744 39 H 8.220325 6.865133 5.070740 4.653157 3.404466 40 H 6.953919 6.157753 5.889773 4.632821 3.404748 41 H 4.484909 3.744534 4.035308 2.679158 2.147676 42 H 2.758851 4.154230 6.485966 6.219209 7.372947 43 H 3.082867 4.119964 6.095548 6.159737 7.451640 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228065 13.598495 12.713179 11.340822 33 H 11.050928 12.175539 12.169812 11.034526 9.786423 34 H 6.960864 8.219573 8.621015 7.867590 6.542381 35 H 8.144914 8.962797 8.750930 7.671259 6.703988 36 H 6.255105 7.325344 7.327803 6.258753 4.971083 37 H 2.922561 4.252544 5.282367 5.303590 4.304216 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613432 9.736008 9.783784 8.717368 7.449283 43 H 8.518324 9.747059 10.032079 9.150722 7.832808 31 32 33 34 35 31 C 0.000000 32 H 15.005974 0.000000 33 H 13.458562 4.166973 0.000000 34 H 10.007444 5.504126 6.080835 0.000000 35 H 9.852840 7.880555 6.996246 4.191200 0.000000 36 H 8.645933 6.865240 4.864258 3.963100 5.178135 37 H 6.621990 9.745317 9.770928 5.004976 7.557723 38 H 4.582940 11.781753 11.257416 6.905403 8.589076 39 H 2.675684 14.045638 13.147823 9.024901 9.916999 40 H 2.676307 13.175035 11.220737 8.448741 7.758493 41 H 4.595894 10.705900 8.914630 6.105361 5.946041 42 H 11.092632 5.195692 2.573310 4.785258 6.272275 43 H 11.397036 4.810911 3.530613 4.753932 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591472 2.279701 0.000000 39 H 8.314100 4.705919 2.453798 0.000000 40 H 6.590564 6.321185 4.956565 4.303187 0.000000 41 H 4.194646 4.776308 4.296265 4.955352 2.475340 42 H 2.491786 7.491350 8.824421 10.690137 8.997582 43 H 3.227627 6.971430 8.519032 10.597364 9.609418 41 42 43 41 H 0.000000 42 H 6.657584 0.000000 43 H 7.235305 1.775805 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): 0.3258581 0.0643685 0.0619615 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 2863.8704247284 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 = 2863.8362768062 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000006 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 3.33D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1867 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1948 1835. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001312 -0.000000303 -0.000000074 2 9 -0.000000164 -0.000001618 0.000000104 3 9 -0.000001221 0.000001103 0.000000106 4 8 0.000001101 0.000000662 -0.000000123 5 1 0.000001192 0.000000784 -0.000000118 6 7 0.000000057 0.000002072 -0.000000112 7 7 0.000000812 0.000001572 -0.000000064 8 7 0.000000192 0.000001664 -0.000000131 9 7 -0.000000030 -0.000000074 0.000000079 10 7 -0.000001072 -0.000001952 -0.000000050 11 6 0.000000517 0.000001614 0.000000034 12 6 -0.000000043 0.000002021 0.000000184 13 6 0.000000307 0.000001690 -0.000000057 14 6 0.000000318 0.000000716 -0.000000121 15 6 -0.000000123 0.000000435 0.000000006 16 6 0.000000033 -0.000000570 0.000000014 17 6 -0.000000708 -0.000000930 -0.000000031 18 6 -0.000001187 -0.000000866 0.000000176 19 6 -0.000001474 -0.000000219 0.000000182 20 6 -0.000001094 0.000000564 -0.000000019 21 6 0.000000123 0.000000526 0.000000034 22 6 0.000000405 0.000000026 -0.000000085 23 6 0.000001248 -0.000000664 -0.000000080 24 6 0.000000457 -0.000000652 -0.000000041 25 6 0.000000212 -0.000000887 0.000000004 26 6 0.000000749 -0.000001211 -0.000000092 27 6 0.000000343 -0.000001654 -0.000000064 28 6 -0.000000414 -0.000001486 -0.000000080 29 6 -0.000000881 -0.000000989 -0.000000045 30 6 -0.000000617 -0.000000877 0.000000019 31 6 -0.000000770 -0.000001607 0.000000452 32 1 0.000001003 0.000001480 -0.000000131 33 1 -0.000000685 0.000002382 0.000000027 34 1 0.000000587 -0.000000655 -0.000000042 35 1 -0.000001642 -0.000001332 0.000000178 36 1 -0.000000360 0.000000915 0.000000032 37 1 0.000001645 -0.000001037 -0.000000155 38 1 0.000001273 -0.000001280 -0.000000087 39 1 0.000000691 -0.000001779 -0.000000020 40 1 -0.000001523 -0.000000995 0.000000151 41 1 -0.000000947 -0.000000523 0.000000100 42 1 -0.000000309 0.000001901 0.000000018 43 1 0.000000686 0.000002034 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 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 0.000000443 RMS 0.000000112 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= 7.28D-12 DEPred=-3.37D-12 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.48785706D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27346 0.72654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 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 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 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 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.625820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726879 5.241253 7.313440 2 9 0 -1.081512 8.017080 3.886804 3 9 0 3.942175 9.708346 4.065589 4 8 0 3.113900 5.632790 4.849615 5 1 0 3.282264 5.418405 3.910356 6 7 0 5.206632 7.486703 0.927468 7 7 0 4.349733 6.049040 2.434282 8 7 0 4.957427 7.084206 3.062077 9 7 0 2.067081 7.504729 8.473857 10 7 0 -0.540172 9.410968 15.374032 11 6 0 4.523285 6.339414 1.157406 12 6 0 5.457267 7.928572 2.149226 13 6 0 4.960817 7.154203 4.513327 14 6 0 3.562565 6.916603 5.053949 15 6 0 2.450173 8.030533 4.955501 16 6 0 1.092318 7.559584 4.617125 17 6 0 0.152941 8.435510 4.211227 18 6 0 0.395453 9.854107 4.353710 19 6 0 1.685147 10.264565 4.333172 20 6 0 2.693310 9.394633 4.472567 21 6 0 3.119338 7.538007 6.306967 22 6 0 2.338062 6.871811 7.369175 23 6 0 1.066656 5.465551 8.879415 24 6 0 1.345867 6.720264 9.346062 25 6 0 0.942436 7.281846 10.649998 26 6 0 0.409169 6.470530 11.659508 27 6 0 0.024113 7.012966 12.874859 28 6 0 0.174722 8.386430 13.099355 29 6 0 0.713004 9.206846 12.101934 30 6 0 1.092450 8.653123 10.889302 31 6 0 -0.220553 8.953015 14.357363 32 1 0 4.143969 5.700315 0.373446 33 1 0 5.982947 8.833445 2.414359 34 1 0 0.856082 6.508010 4.713117 35 1 0 -0.443358 10.491773 4.627991 36 1 0 3.765165 8.310308 6.711894 37 1 0 0.508544 4.673578 9.356803 38 1 0 0.300863 5.402555 11.506801 39 1 0 -0.386483 6.377563 13.651104 40 1 0 0.830304 10.270047 12.278001 41 1 0 1.509669 9.282268 10.112346 42 1 0 5.360561 8.120308 4.807265 43 1 0 5.603790 6.364195 4.909202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228203 0.000000 3 F 5.950714 5.303751 0.000000 4 O 2.854394 4.920703 4.232126 0.000000 5 H 3.745876 5.078996 4.343175 0.978015 0.000000 6 N 7.611266 6.969915 4.047512 4.816612 4.108366 7 N 5.598041 5.956628 4.027131 2.744882 1.927689 8 N 5.648629 6.165971 2.987286 2.949659 2.510108 9 N 2.566248 5.587235 5.273019 4.211308 5.162844 10 N 9.354100 11.584143 12.168022 11.763937 12.726643 11 C 6.850007 6.455844 4.488309 4.014733 3.157075 12 C 6.914231 6.766287 3.022507 4.249009 3.759409 13 C 4.685976 6.135700 2.785991 2.416379 2.488796 14 C 3.358846 4.913321 2.985764 1.375219 1.905510 15 C 3.723320 3.689864 2.415175 2.490163 2.933924 16 C 3.612124 2.338420 3.611517 2.802388 3.143252 17 C 4.722741 1.343208 3.999952 4.126748 4.357304 18 C 5.640134 2.402934 3.561390 5.045333 5.310902 19 C 5.841010 3.592329 2.339906 4.874565 5.120041 20 C 5.123974 4.060794 1.350449 3.804013 4.058735 21 C 2.868277 4.871739 3.226640 2.398698 3.203591 22 C 1.742231 5.013186 4.640344 2.912950 3.868764 23 C 1.714200 6.004256 7.031561 4.523104 5.440835 24 C 2.542479 6.113706 6.599458 4.952432 5.915350 25 C 3.988984 7.097727 7.631565 6.409297 7.373600 26 C 4.704868 8.064048 8.979599 7.375095 8.331326 27 C 6.080111 9.111299 10.010970 8.709547 9.670599 28 C 6.765954 9.305140 9.876745 9.180387 10.144145 29 C 6.299488 8.492596 8.675361 8.434116 9.383780 30 C 4.982985 7.359730 7.469772 7.048864 7.997772 31 C 8.196738 10.547503 11.127418 10.608475 11.571652 32 H 7.363191 6.709451 5.453160 4.593657 3.651266 33 H 7.417476 7.262308 2.767085 4.940252 4.603715 34 H 3.020702 2.591207 4.492819 2.425363 2.778133 35 H 6.284069 2.660959 4.490318 6.026019 6.335165 36 H 3.733037 5.617596 2.998128 3.325857 4.055232 37 H 2.445798 6.605163 8.070667 5.293649 6.157278 38 H 4.432134 8.173803 9.336521 7.230789 8.160574 39 H 6.776687 9.925353 11.032385 9.501241 10.452840 40 H 7.123165 8.896240 8.800168 9.049855 9.978377 41 H 4.920453 6.860924 6.531608 6.602165 7.519056 42 H 5.270059 6.508318 2.254720 3.352167 3.524776 43 H 4.698064 6.962082 3.828314 2.595776 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618610 6.149658 0.000000 10 N 15.666262 14.235549 13.682896 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400827 12 C 1.323162 2.200120 1.340183 7.188460 14.596653 13 C 3.609621 2.432537 1.452941 4.917558 12.381792 14 C 4.478371 2.869661 2.437475 3.778642 11.382374 15 C 4.911096 3.727088 3.281297 3.577996 10.926736 16 C 5.526885 4.202059 4.193235 3.978386 11.036471 17 C 6.101073 5.144495 5.121489 4.764483 11.226760 18 C 6.363268 5.813696 5.491108 5.028869 11.068842 19 C 5.631713 5.336333 4.736896 4.990775 11.295188 20 C 4.746020 4.253391 3.528991 4.469253 11.370911 21 C 5.770479 4.327653 3.756835 2.409101 9.955485 22 C 7.078303 5.392304 5.045521 1.301668 8.877459 23 C 9.190099 7.256638 7.183284 2.307288 7.767127 24 C 9.293313 7.566139 7.257017 1.377054 6.865380 25 C 10.618518 8.979280 8.586953 2.459694 5.389599 26 C 11.799362 10.040443 9.745720 3.737193 4.831678 27 C 13.031618 11.342212 10.983321 4.876922 3.509230 28 C 13.201684 11.689221 11.194507 5.074805 2.595170 29 C 12.166358 10.800974 10.209786 4.230091 3.509807 30 C 10.840902 9.427539 8.869329 2.846592 4.832452 31 C 14.559068 13.095054 12.565325 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147065 33 H 2.151098 3.228110 2.128630 7.336007 14.520253 34 H 5.849467 4.196348 4.458583 4.074694 11.136957 35 H 7.392341 6.893762 6.575110 5.478633 10.800691 36 H 6.017951 4.873706 4.030630 2.576230 9.735503 37 H 10.051835 8.035417 8.076340 3.350232 7.729794 38 H 11.846203 9.955998 9.789019 4.091139 5.632956 39 H 13.942885 12.180180 11.882097 5.839039 3.491940 40 H 12.479337 11.273956 10.588483 4.862932 3.493083 41 H 10.062483 8.801840 8.150141 2.480927 5.648341 42 H 3.934206 3.308017 2.069228 4.966874 12.171319 43 H 4.155955 2.792349 2.085203 5.149358 12.511745 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054525 3.612671 1.517839 0.000000 15 C 4.645772 4.114388 2.695700 1.577322 0.000000 16 C 5.022947 5.027868 3.891065 2.589663 1.476503 17 C 5.728817 5.713554 4.984845 3.826590 2.448515 18 C 6.293522 5.847170 5.306364 4.376055 2.812375 19 C 5.792005 4.945238 4.520710 3.905517 2.442020 20 C 4.865538 3.897012 3.187910 2.689654 1.467348 21 C 5.470435 4.785944 2.599133 1.467190 1.586449 22 C 6.606415 6.172038 3.887732 2.619482 2.679744 23 C 8.505371 8.404724 6.089233 4.792630 4.887776 24 C 8.791764 8.376041 6.050744 4.834722 4.713101 25 C 10.189208 9.647024 7.336376 6.189851 5.938106 26 C 11.279950 10.865295 8.500165 7.333233 7.179346 27 C 12.569603 12.058055 9.711138 8.584670 8.344905 28 C 12.872855 12.166357 9.906814 8.852482 8.463255 29 C 11.938304 11.099478 8.935559 7.939730 7.448018 30 C 10.575144 9.796200 7.606844 6.570260 6.118907 31 C 14.267927 13.502804 11.268867 10.247559 9.817268 32 H 1.080241 3.137399 4.463142 4.870779 5.412401 33 H 3.151307 1.079551 2.875807 4.062015 4.425219 34 H 5.110761 5.455496 4.160088 2.758290 2.217646 35 H 7.345378 6.894320 6.352765 5.386158 3.812806 36 H 5.942348 4.881277 2.756784 2.175372 2.211875 37 H 9.280262 9.329202 7.031038 5.733478 5.866049 38 H 11.216796 10.978774 8.584412 7.387174 7.378708 39 H 13.423851 12.994162 10.615826 9.476109 9.294753 40 H 12.359434 11.379076 9.330583 8.420081 7.826775 41 H 9.896121 8.990401 6.912894 5.949633 5.389289 42 H 4.146575 2.666700 1.086073 2.177739 2.915542 43 H 3.904366 3.175880 1.092815 2.119600 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639098 3.741276 4.074197 3.658810 2.644538 22 C 3.098175 4.146389 4.664852 4.599391 3.857612 23 C 4.748974 5.607808 6.339712 6.639382 6.124051 24 C 4.809531 5.543616 5.970581 6.148679 5.720036 25 C 6.041122 6.588780 6.823413 7.024993 6.759444 26 C 7.158763 7.707379 8.051302 8.348534 8.088251 27 C 8.344460 8.780589 8.989992 9.289367 9.132111 28 C 8.571691 8.888290 8.870688 9.091465 9.043298 29 C 7.673312 7.948075 7.781694 7.900474 7.884423 30 C 6.366791 6.747349 6.681477 6.777232 6.654854 31 C 9.926606 10.166188 10.063026 10.287675 10.314786 32 H 5.547816 6.175610 6.866430 6.523620 5.705715 33 H 5.512998 6.113596 6.001910 4.919455 3.920824 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477895 4.395130 4.393098 3.715362 2.709100 37 H 5.579819 6.384007 7.202889 7.607917 7.135638 38 H 7.262700 7.902284 8.425673 8.775895 8.434509 39 H 9.230212 9.676643 9.956873 10.306517 10.140680 40 H 8.130454 8.300433 7.947106 7.990688 8.072295 41 H 5.774017 6.113993 5.893247 5.864687 5.763744 42 H 4.309113 5.251087 5.278642 4.281503 2.974920 43 H 4.676285 5.872756 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093786 4.721082 3.028397 2.508346 1.400614 27 C 7.279649 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492851 5.521975 4.950453 3.765426 2.422061 30 C 5.133182 4.137138 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295526 7.319421 9.048562 9.453968 10.879273 33 H 5.003080 6.456268 8.792586 8.603287 9.779568 34 H 2.953571 3.063211 4.299896 4.663596 5.987724 35 H 4.923058 5.324895 6.754084 6.299667 6.963377 36 H 1.085130 2.130238 4.480261 3.914088 4.953201 37 H 4.931805 3.482819 1.080097 2.211369 2.943413 38 H 6.288262 4.840335 2.737438 2.738098 2.162744 39 H 8.220327 6.865134 5.070739 4.653157 3.404467 40 H 6.953918 6.157752 5.889774 4.632821 3.404748 41 H 4.484907 3.744533 4.035308 2.679158 2.147676 42 H 2.758851 4.154230 6.485966 6.219210 7.372949 43 H 3.082869 4.119966 6.095550 6.159742 7.451647 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228061 13.598488 12.713171 11.340814 33 H 11.050934 12.175545 12.169816 11.034529 9.786426 34 H 6.960854 8.219561 8.621003 7.867580 6.542373 35 H 8.144902 8.962782 8.750914 7.671247 6.703980 36 H 6.255108 7.325347 7.327806 6.258754 4.971083 37 H 2.922561 4.252544 5.282367 5.303590 4.304216 38 H 1.084260 2.131102 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613436 9.736013 9.783787 8.717370 7.449284 43 H 8.518335 9.747071 10.032089 9.150729 7.832814 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458567 4.166973 0.000000 34 H 10.007431 5.504118 6.080845 0.000000 35 H 9.852821 7.880532 6.996257 4.191200 0.000000 36 H 8.645936 6.865237 4.864261 3.963099 5.178138 37 H 6.621991 9.745317 9.770932 5.004972 7.557723 38 H 4.582941 11.781754 11.257423 6.905392 8.589065 39 H 2.675684 14.045635 13.147830 9.024888 9.916982 40 H 2.676307 13.175024 11.220739 8.448731 7.758481 41 H 4.595894 10.705891 8.914632 6.105355 5.946037 42 H 11.092637 5.195692 2.573310 4.785259 6.272277 43 H 11.397047 4.810914 3.530608 4.753931 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591476 2.279699 0.000000 39 H 8.314104 4.705918 2.453798 0.000000 40 H 6.590564 6.321186 4.956565 4.303187 0.000000 41 H 4.194645 4.776309 4.296265 4.955352 2.475340 42 H 2.491786 7.491349 8.824427 10.690143 8.997583 43 H 3.227629 6.971433 8.519043 10.597377 9.609425 41 42 43 41 H 0.000000 42 H 6.657582 0.000000 43 H 7.235308 1.775806 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): 0.3258586 0.0643685 0.0619616 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 2863.8708651454 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 = 2863.8367172106 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000018 -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 2872. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2872. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001387 -0.000000199 -0.000000144 2 9 -0.000000407 -0.000001699 -0.000000005 3 9 -0.000001113 0.000001162 0.000000077 4 8 0.000001094 0.000000678 -0.000000039 5 1 0.000001213 0.000000728 -0.000000211 6 7 0.000000016 0.000001973 0.000000055 7 7 0.000000834 0.000001338 -0.000000060 8 7 0.000000287 0.000001845 -0.000000036 9 7 0.000000082 -0.000000217 -0.000000227 10 7 -0.000000979 -0.000001953 0.000000136 11 6 0.000000745 0.000001665 -0.000000152 12 6 -0.000000240 0.000002135 -0.000000030 13 6 0.000000172 0.000001671 0.000000060 14 6 0.000000314 0.000000992 0.000000003 15 6 -0.000000460 0.000000190 0.000000003 16 6 0.000000049 -0.000000472 0.000000010 17 6 -0.000000127 -0.000000935 0.000000129 18 6 -0.000001415 -0.000000942 0.000000153 19 6 -0.000001693 0.000000047 0.000000106 20 6 -0.000000909 0.000000251 0.000000149 21 6 0.000000080 0.000000428 0.000000080 22 6 0.000000365 0.000000234 -0.000000005 23 6 0.000001099 -0.000000825 -0.000000104 24 6 0.000000578 -0.000000477 -0.000000086 25 6 0.000000148 -0.000000902 0.000000040 26 6 0.000000624 -0.000001261 0.000000033 27 6 0.000000379 -0.000001393 -0.000000002 28 6 -0.000000424 -0.000001414 0.000000090 29 6 -0.000000972 -0.000001149 0.000000177 30 6 -0.000000620 -0.000000700 0.000000074 31 6 -0.000000700 -0.000001794 -0.000000119 32 1 0.000001064 0.000001452 -0.000000086 33 1 -0.000000737 0.000002362 0.000000032 34 1 0.000000616 -0.000000499 -0.000000062 35 1 -0.000001570 -0.000001341 0.000000160 36 1 -0.000000379 0.000000864 -0.000000023 37 1 0.000001615 -0.000001099 -0.000000107 38 1 0.000001276 -0.000001308 -0.000000110 39 1 0.000000733 -0.000001792 -0.000000061 40 1 -0.000001490 -0.000001041 0.000000119 41 1 -0.000000945 -0.000000531 0.000000070 42 1 -0.000000299 0.000001896 0.000000001 43 1 0.000000708 0.000002030 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 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 0.000000208 RMS 0.000000055 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= 4.55D-13 DEPred=-1.63D-11 R=-2.80D-02 Trust test=-2.80D-02 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.91403292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 -0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 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-0.00000 -0.00700 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000270 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.699393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726895 5.241243 7.313443 2 9 0 -1.081512 8.017143 3.886855 3 9 0 3.942198 9.708342 4.065592 4 8 0 3.113883 5.632791 4.849601 5 1 0 3.282251 5.418405 3.910343 6 7 0 5.206619 7.486683 0.927456 7 7 0 4.349737 6.049015 2.434274 8 7 0 4.957422 7.084188 3.062066 9 7 0 2.067083 7.504726 8.473852 10 7 0 -0.540207 9.410969 15.374011 11 6 0 4.523284 6.339388 1.157398 12 6 0 5.457253 7.928556 2.149212 13 6 0 4.960816 7.154186 4.513315 14 6 0 3.562563 6.916596 5.053942 15 6 0 2.450186 8.030541 4.955510 16 6 0 1.092321 7.559613 4.617145 17 6 0 0.152950 8.435554 4.211267 18 6 0 0.395481 9.854146 4.353761 19 6 0 1.685180 10.264589 4.333211 20 6 0 2.693334 9.394642 4.472585 21 6 0 3.119354 7.537996 6.306968 22 6 0 2.338071 6.871804 7.369174 23 6 0 1.066667 5.465544 8.879415 24 6 0 1.345870 6.720260 9.346057 25 6 0 0.942431 7.281844 10.649990 26 6 0 0.409230 6.470516 11.659525 27 6 0 0.024165 7.012953 12.874872 28 6 0 0.174700 8.386430 13.099339 29 6 0 0.712918 9.206858 12.101894 30 6 0 1.092372 8.653134 10.889265 31 6 0 -0.220582 8.953015 14.357344 32 1 0 4.143973 5.700284 0.373439 33 1 0 5.982926 8.833434 2.414343 34 1 0 0.856073 6.508040 4.713129 35 1 0 -0.443318 10.491821 4.628059 36 1 0 3.765194 8.310284 6.711896 37 1 0 0.508553 4.673572 9.356804 38 1 0 0.300986 5.402531 11.506840 39 1 0 -0.386379 6.377541 13.651138 40 1 0 0.830161 10.270069 12.277939 41 1 0 1.509543 9.282288 10.112290 42 1 0 5.360568 8.120288 4.807252 43 1 0 5.603784 6.364173 4.909189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228219 0.000000 3 F 5.950721 5.303750 0.000000 4 O 2.854394 4.920707 4.232127 0.000000 5 H 3.745878 5.079018 4.343178 0.978015 0.000000 6 N 7.611262 6.969937 4.047522 4.816605 4.108356 7 N 5.598042 5.956675 4.027154 2.744882 1.927686 8 N 5.648624 6.165988 2.987295 2.949656 2.510101 9 N 2.566249 5.587196 5.273019 4.211309 5.162846 10 N 9.354097 11.584063 12.168021 11.763938 12.726643 11 C 6.850007 6.455891 4.488331 4.014729 3.157068 12 C 6.914224 6.766291 3.022506 4.249002 3.759398 13 C 4.685969 6.135704 2.785992 2.416379 2.488793 14 C 3.358844 4.913322 2.985767 1.375218 1.905511 15 C 3.723329 3.689864 2.415175 2.490164 2.933933 16 C 3.612139 2.338420 3.611516 2.802390 3.143268 17 C 4.722756 1.343208 3.999952 4.126751 4.357323 18 C 5.640147 2.402934 3.561391 5.045336 5.310919 19 C 5.841021 3.592329 2.339906 4.874567 5.120054 20 C 5.123983 4.060794 1.350449 3.804015 4.058744 21 C 2.868276 4.871735 3.226645 2.398698 3.203593 22 C 1.742231 5.013172 4.640347 2.912951 3.868766 23 C 1.714200 6.004247 7.031565 4.523104 5.440837 24 C 2.542478 6.113672 6.599459 4.952432 5.915352 25 C 3.988983 7.097676 7.631565 6.409298 7.373602 26 C 4.704868 8.064041 8.979599 7.375093 8.331327 27 C 6.080111 9.111277 10.010970 8.709546 9.670600 28 C 6.765952 9.305069 9.876744 9.180388 10.144146 29 C 6.299486 8.492483 8.675361 8.434118 9.383782 30 C 4.982984 7.359620 7.469771 7.048867 7.997774 31 C 8.196735 10.547426 11.127417 10.608475 11.571653 32 H 7.363194 6.709517 5.453186 4.593654 3.651261 33 H 7.417467 7.262293 2.767067 4.940243 4.603704 34 H 3.020718 2.591208 4.492817 2.425364 2.778148 35 H 6.284081 2.660959 4.490319 6.026021 6.335182 36 H 3.733033 5.617593 2.998136 3.325857 4.055231 37 H 2.445799 6.605158 8.070672 5.293650 6.157281 38 H 4.432134 8.173840 9.336520 7.230785 8.160573 39 H 6.776687 9.925358 11.032384 9.501240 10.452841 40 H 7.123163 8.896093 8.800168 9.049859 9.978380 41 H 4.920450 6.860772 6.531607 6.602169 7.519058 42 H 5.270054 6.508315 2.254717 3.352167 3.524773 43 H 4.698051 6.962088 3.828314 2.595781 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618617 6.149661 0.000000 10 N 15.666265 14.235557 13.682903 7.618657 0.000000 11 C 1.355031 1.320927 2.090685 7.805218 15.400833 12 C 1.323162 2.200120 1.340183 7.188459 14.596657 13 C 3.609621 2.432536 1.452941 4.917561 12.381803 14 C 4.478371 2.869669 2.437476 3.778643 11.382375 15 C 4.911103 3.727113 3.281303 3.577985 10.926720 16 C 5.526895 4.202093 4.193245 3.978361 11.036432 17 C 6.101094 5.144540 5.121504 4.764449 11.226698 18 C 6.363293 5.813742 5.491125 5.028834 11.068777 19 C 5.631737 5.336374 4.736911 4.990752 11.295145 20 C 4.746035 4.253422 3.529002 4.469240 11.370891 21 C 5.770481 4.327662 3.756837 2.409101 9.955486 22 C 7.078303 5.392311 5.045521 1.301667 8.877459 23 C 9.190096 7.256640 7.183282 2.307288 7.767124 24 C 9.293312 7.566144 7.257018 1.377054 6.865379 25 C 10.618518 8.979287 8.586956 2.459695 5.389598 26 C 11.799358 10.040444 9.745714 3.737189 4.831678 27 C 13.031616 11.342215 10.983318 4.876919 3.509229 28 C 13.201686 11.689228 11.194513 5.074806 2.595170 29 C 12.166364 10.800986 10.209801 4.230096 3.509806 30 C 10.840908 9.427552 8.869343 2.846599 4.832451 31 C 14.559071 13.095061 12.565332 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554891 16.147070 33 H 2.151098 3.228110 2.128630 7.336002 14.520255 34 H 5.849471 4.196375 4.458589 4.074673 11.136921 35 H 7.392368 6.893808 6.575127 5.478592 10.800607 36 H 6.017954 4.873713 4.030630 2.576236 9.735514 37 H 10.051832 8.035419 8.076338 3.350232 7.729788 38 H 11.846193 9.955992 9.789003 4.091129 5.632956 39 H 13.942880 12.180179 11.882088 5.839034 3.491939 40 H 12.479347 11.273973 10.588505 4.862940 3.493082 41 H 10.062492 8.801857 8.150164 2.480939 5.648340 42 H 3.934206 3.308017 2.069228 4.966881 12.171335 43 H 4.155956 2.792340 2.085202 5.149362 12.511759 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054529 3.612667 1.517839 0.000000 15 C 4.645793 4.114384 2.695700 1.577322 0.000000 16 C 5.022977 5.027866 3.891066 2.589663 1.476503 17 C 5.728861 5.713558 4.984848 3.826590 2.448515 18 C 6.293570 5.847176 5.306366 4.376056 2.812374 19 C 5.792048 4.945243 4.520711 3.905518 2.442020 20 C 4.865569 3.897013 3.187911 2.689655 1.467348 21 C 5.470443 4.785942 2.599130 1.467190 1.586450 22 C 6.606420 6.172035 3.887731 2.619482 2.679741 23 C 8.505372 8.404719 6.089231 4.792630 4.887777 24 C 8.791767 8.376039 6.050745 4.834722 4.713094 25 C 10.189212 9.647024 7.336381 6.189851 5.938095 26 C 11.279951 10.865287 8.500156 7.333228 7.179345 27 C 12.569605 12.058049 9.711133 8.584667 8.344900 28 C 12.872860 12.166359 9.906823 8.852483 8.463241 29 C 11.938311 11.099488 8.935582 7.939736 7.447995 30 C 10.575151 9.796209 7.606867 6.570267 6.118883 31 C 14.267932 13.502808 11.268876 10.247560 9.817252 32 H 1.080241 3.137398 4.463142 4.870786 5.412429 33 H 3.151307 1.079551 2.875808 4.062007 4.425203 34 H 5.110783 5.455491 4.160089 2.758289 2.217645 35 H 7.345428 6.894327 6.352766 5.386157 3.812805 36 H 5.942355 4.881277 2.756779 2.175371 2.211876 37 H 9.280262 9.329198 7.031036 5.733477 5.866052 38 H 11.216793 10.978756 8.584386 7.387163 7.378714 39 H 13.423852 12.994152 10.615812 9.476102 9.294754 40 H 12.359444 11.379094 9.330617 8.420092 7.826745 41 H 9.896130 8.990418 6.912931 5.949645 5.389254 42 H 4.146576 2.666700 1.086073 2.177739 2.915537 43 H 3.904361 3.175884 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074193 3.658809 2.644539 22 C 3.098167 4.146377 4.664840 4.599383 3.857609 23 C 4.748971 5.607802 6.339705 6.639380 6.124052 24 C 4.809513 5.543587 5.970553 6.148661 5.720027 25 C 6.041096 6.588739 6.823371 7.024965 6.759431 26 C 7.158761 7.707373 8.051293 8.348528 8.088248 27 C 8.344451 8.780571 8.989972 9.289353 9.132105 28 C 8.571655 8.888235 8.870630 9.091427 9.043279 29 C 7.673254 7.947985 7.781601 7.900413 7.884394 30 C 6.366732 6.747259 6.681385 6.777172 6.654825 31 C 9.926569 10.166129 10.062964 10.287634 10.314766 32 H 5.547857 6.175669 6.866493 6.523674 5.705754 33 H 5.512982 6.113580 6.001894 4.919439 3.920807 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715361 2.709101 37 H 5.579820 6.384004 7.202887 7.607918 7.135641 38 H 7.262720 7.902311 8.425695 8.775907 8.434514 39 H 9.230216 9.676645 9.956872 10.306516 10.140679 40 H 8.130379 8.300317 7.946983 7.990607 8.072258 41 H 5.773933 6.113867 5.893115 5.864599 5.763702 42 H 4.309109 5.251083 5.278636 4.281497 2.974914 43 H 4.676287 5.872760 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889224 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028399 2.508346 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295537 7.319429 9.048565 9.453973 10.879278 33 H 5.003072 6.456261 8.792579 8.603282 9.779565 34 H 2.953569 3.063203 4.299893 4.663578 5.987699 35 H 4.923052 5.324881 6.754075 6.299632 6.963325 36 H 1.085130 2.130239 4.480261 3.914091 4.953207 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288249 4.840326 2.737444 2.738097 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953929 6.157758 5.889768 4.632821 3.404748 41 H 4.484922 3.744540 4.035301 2.679158 2.147676 42 H 2.758849 4.154231 6.485966 6.219214 7.372957 43 H 3.082862 4.119963 6.095545 6.159743 7.451653 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912904 13.228066 13.598494 12.713176 11.340819 33 H 11.050921 12.175535 12.169817 11.034540 9.786436 34 H 6.960854 8.219553 8.620971 7.867525 6.542317 35 H 8.144890 8.962755 8.750840 7.671128 6.703865 36 H 6.255100 7.325342 7.327815 6.258779 4.971110 37 H 2.922566 4.252546 5.282362 5.303581 4.304207 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736009 9.783801 8.717401 7.449315 43 H 8.518318 9.747060 10.032101 9.150762 7.832847 31 32 33 34 35 31 C 0.000000 32 H 15.005972 0.000000 33 H 13.458569 4.166973 0.000000 34 H 10.007396 5.504149 6.080830 0.000000 35 H 9.852742 7.880599 6.996241 4.191200 0.000000 36 H 8.645947 6.865246 4.864256 3.963097 5.178132 37 H 6.621984 9.745319 9.770925 5.004974 7.557718 38 H 4.582941 11.781757 11.257399 6.905416 8.589090 39 H 2.675684 14.045642 13.147814 9.024894 9.916980 40 H 2.676306 13.175029 11.220759 8.448662 7.758324 41 H 4.595894 10.705895 8.914651 6.105277 5.945874 42 H 11.092652 5.195692 2.573310 4.785255 6.272269 43 H 11.397060 4.810907 3.530617 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591453 2.279719 0.000000 39 H 8.314093 4.705924 2.453799 0.000000 40 H 6.590600 6.321174 4.956566 4.303187 0.000000 41 H 4.194691 4.776296 4.296265 4.955353 2.475340 42 H 2.491783 7.491349 8.824400 10.690130 8.997628 43 H 3.227618 6.971427 8.519004 10.597354 9.609474 41 42 43 41 H 0.000000 42 H 6.657631 0.000000 43 H 7.235362 1.775805 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): 0.3258590 0.0643688 0.0619615 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 2863.8709848220 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 = 2863.8368368893 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000044 0.000037 -0.000023 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 3.44D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2669 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2153 376. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001308 -0.000000186 -0.000000128 2 9 -0.000000251 -0.000001648 0.000000052 3 9 -0.000001259 0.000001201 0.000000122 4 8 0.000001012 0.000000678 -0.000000072 5 1 0.000001213 0.000000689 -0.000000206 6 7 0.000000037 0.000001825 0.000000071 7 7 0.000000901 0.000001595 -0.000000135 8 7 0.000000210 0.000001787 0.000000141 9 7 0.000000012 -0.000000162 0.000000014 10 7 -0.000000961 -0.000002030 0.000000035 11 6 0.000000609 0.000001653 -0.000000283 12 6 -0.000000189 0.000002105 0.000000077 13 6 0.000000324 0.000001612 -0.000000019 14 6 0.000000607 0.000001028 -0.000000069 15 6 -0.000000387 0.000000131 0.000000183 16 6 0.000000091 -0.000000528 -0.000000037 17 6 -0.000000538 -0.000000920 0.000000013 18 6 -0.000001292 -0.000000907 0.000000124 19 6 -0.000001339 -0.000000256 0.000000212 20 6 -0.000000981 0.000000569 -0.000000104 21 6 -0.000000150 0.000000659 -0.000000096 22 6 0.000000534 -0.000000009 -0.000000017 23 6 0.000001220 -0.000000665 -0.000000024 24 6 0.000000451 -0.000000639 -0.000000004 25 6 0.000000240 -0.000000897 -0.000000023 26 6 0.000000656 -0.000001172 -0.000000051 27 6 0.000000395 -0.000001603 -0.000000149 28 6 -0.000000426 -0.000001431 0.000000093 29 6 -0.000000867 -0.000001141 0.000000023 30 6 -0.000000579 -0.000000829 0.000000044 31 6 -0.000000826 -0.000001548 0.000000231 32 1 0.000001002 0.000001436 -0.000000146 33 1 -0.000000714 0.000002420 0.000000045 34 1 0.000000557 -0.000000682 -0.000000023 35 1 -0.000001666 -0.000001312 0.000000155 36 1 -0.000000417 0.000000966 0.000000061 37 1 0.000001637 -0.000001061 -0.000000150 38 1 0.000001202 -0.000001299 -0.000000127 39 1 0.000000666 -0.000001785 -0.000000031 40 1 -0.000001482 -0.000000990 0.000000161 41 1 -0.000000933 -0.000000534 0.000000086 42 1 -0.000000309 0.000001884 0.000000012 43 1 0.000000681 0.000001997 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 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 0.000000169 RMS 0.000000049 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= -3.00D-11 DEPred=-2.70D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.72947722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 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0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.492013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726895 5.241245 7.313445 2 9 0 -1.081512 8.017117 3.886841 3 9 0 3.942190 9.708342 4.065590 4 8 0 3.113891 5.632790 4.849607 5 1 0 3.282253 5.418405 3.910348 6 7 0 5.206623 7.486694 0.927460 7 7 0 4.349726 6.049030 2.434274 8 7 0 4.957422 7.084196 3.062068 9 7 0 2.067086 7.504726 8.473855 10 7 0 -0.540204 9.410971 15.374015 11 6 0 4.523276 6.339405 1.157398 12 6 0 5.457260 7.928562 2.149217 13 6 0 4.960817 7.154190 4.513318 14 6 0 3.562565 6.916598 5.053944 15 6 0 2.450182 8.030536 4.955508 16 6 0 1.092321 7.559600 4.617141 17 6 0 0.152948 8.435535 4.211255 18 6 0 0.395471 9.854129 4.353743 19 6 0 1.685168 10.264577 4.333196 20 6 0 2.693326 9.394637 4.472578 21 6 0 3.119351 7.537999 6.306968 22 6 0 2.338072 6.871805 7.369176 23 6 0 1.066669 5.465544 8.879418 24 6 0 1.345873 6.720261 9.346061 25 6 0 0.942435 7.281845 10.649994 26 6 0 0.409205 6.470522 11.659518 27 6 0 0.024141 7.012960 12.874865 28 6 0 0.174705 8.386432 13.099343 29 6 0 0.712950 9.206854 12.101908 30 6 0 1.092405 8.653129 10.889279 31 6 0 -0.220578 8.953018 14.357347 32 1 0 4.143959 5.700307 0.373438 33 1 0 5.982941 8.833435 2.414350 34 1 0 0.856077 6.508027 4.713130 35 1 0 -0.443332 10.491801 4.628035 36 1 0 3.765186 8.310293 6.711895 37 1 0 0.508557 4.673572 9.356807 38 1 0 0.300936 5.402541 11.506824 39 1 0 -0.386426 6.377552 13.651122 40 1 0 0.830216 10.270061 12.277961 41 1 0 1.509596 9.282279 10.112312 42 1 0 5.360568 8.120293 4.807257 43 1 0 5.603787 6.364178 4.909190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228215 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079006 4.343176 0.978015 0.000000 6 N 7.611265 6.969930 4.047514 4.816610 4.108363 7 N 5.598041 5.956649 4.027138 2.744882 1.927688 8 N 5.648625 6.165980 2.987288 2.949658 2.510105 9 N 2.566248 5.587209 5.273020 4.211309 5.162845 10 N 9.354098 11.584084 12.168022 11.763938 12.726642 11 C 6.850008 6.455867 4.488316 4.014733 3.157073 12 C 6.914227 6.766293 3.022506 4.249007 3.759405 13 C 4.685970 6.135703 2.785992 2.416379 2.488795 14 C 3.358844 4.913321 2.985765 1.375219 1.905510 15 C 3.723326 3.689864 2.415176 2.490164 2.933928 16 C 3.612134 2.338420 3.611517 2.802389 3.143259 17 C 4.722752 1.343208 3.999952 4.126749 4.357313 18 C 5.640144 2.402934 3.561391 5.045334 5.310910 19 C 5.841018 3.592329 2.339906 4.874565 5.120046 20 C 5.123980 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871736 3.226643 2.398699 3.203593 22 C 1.742231 5.013178 4.640346 2.912951 3.868765 23 C 1.714200 6.004251 7.031564 4.523103 5.440835 24 C 2.542478 6.113683 6.599459 4.952432 5.915351 25 C 3.988983 7.097691 7.631565 6.409297 7.373600 26 C 4.704868 8.064037 8.979599 7.375094 8.331326 27 C 6.080111 9.111277 10.010970 8.709546 9.670599 28 C 6.765953 9.305088 9.876745 9.180387 10.144145 29 C 6.299486 8.492520 8.675361 8.434117 9.383780 30 C 4.982984 7.359658 7.469771 7.048865 7.997772 31 C 8.196736 10.547446 11.127418 10.608475 11.571652 32 H 7.363194 6.709482 5.453168 4.593657 3.651265 33 H 7.417472 7.262307 2.767078 4.940249 4.603711 34 H 3.020712 2.591208 4.492819 2.425364 2.778141 35 H 6.284079 2.660959 4.490318 6.026020 6.335172 36 H 3.733034 5.617594 2.998133 3.325857 4.055232 37 H 2.445799 6.605160 8.070671 5.293649 6.157279 38 H 4.432134 8.173819 9.336521 7.230787 8.160573 39 H 6.776687 9.925346 11.032385 9.501240 10.452840 40 H 7.123163 8.896143 8.800168 9.049857 9.978377 41 H 4.920451 6.860828 6.531607 6.602167 7.519056 42 H 5.270054 6.508318 2.254720 3.352167 3.524775 43 H 4.698054 6.962085 3.828315 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149660 0.000000 10 N 15.666264 14.235553 13.682901 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188460 14.596657 13 C 3.609621 2.432537 1.452941 4.917561 12.381802 14 C 4.478372 2.869664 2.437475 3.778643 11.382375 15 C 4.911100 3.727098 3.281299 3.577988 10.926723 16 C 5.526893 4.202073 4.193240 3.978369 11.036442 17 C 6.101086 5.144513 5.121496 4.764461 11.226715 18 C 6.363282 5.813714 5.491115 5.028848 11.068797 19 C 5.631724 5.336348 4.736901 4.990761 11.295158 20 C 4.746027 4.253402 3.528994 4.469246 11.370898 21 C 5.770481 4.327657 3.756836 2.409101 9.955486 22 C 7.078304 5.392306 5.045520 1.301667 8.877459 23 C 9.190098 7.256638 7.183282 2.307288 7.767125 24 C 9.293313 7.566141 7.257017 1.377054 6.865380 25 C 10.618518 8.979283 8.586955 2.459694 5.389599 26 C 11.799360 10.040443 9.745717 3.737191 4.831678 27 C 13.031617 11.342213 10.983320 4.876920 3.509229 28 C 13.201685 11.689224 11.194511 5.074806 2.595170 29 C 12.166361 10.800979 10.209795 4.230094 3.509806 30 C 10.840905 9.427544 8.869337 2.846596 4.832451 31 C 14.559070 13.095057 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147065 33 H 2.151098 3.228110 2.128630 7.336006 14.520258 34 H 5.849473 4.196361 4.458588 4.074678 11.136927 35 H 7.392355 6.893780 6.575117 5.478607 10.800632 36 H 6.017952 4.873709 4.030629 2.576234 9.735512 37 H 10.051835 8.035417 8.076338 3.350232 7.729790 38 H 11.846198 9.955994 9.789010 4.091133 5.632956 39 H 13.942883 12.180179 11.882092 5.839036 3.491939 40 H 12.479342 11.273963 10.588496 4.862937 3.493083 41 H 10.062487 8.801847 8.150154 2.480934 5.648341 42 H 3.934205 3.308017 2.069228 4.966879 12.171332 43 H 4.155954 2.792346 2.085203 5.149363 12.511760 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645781 4.114388 2.695700 1.577322 0.000000 16 C 5.022962 5.027870 3.891066 2.589663 1.476503 17 C 5.728837 5.713559 4.984846 3.826590 2.448515 18 C 6.293543 5.847175 5.306366 4.376055 2.812374 19 C 5.792023 4.945241 4.520711 3.905518 2.442019 20 C 4.865549 3.897013 3.187911 2.689654 1.467348 21 C 5.470439 4.785943 2.599132 1.467190 1.586449 22 C 6.606417 6.172037 3.887731 2.619482 2.679742 23 C 8.505372 8.404722 6.089231 4.792630 4.887776 24 C 8.791765 8.376041 6.050745 4.834722 4.713096 25 C 10.189209 9.647025 7.336380 6.189851 5.938098 26 C 11.279951 10.865292 8.500161 7.333230 7.179344 27 C 12.569603 12.058053 9.711137 8.584669 8.344900 28 C 12.872857 12.166359 9.906821 8.852483 8.463244 29 C 11.938306 11.099485 8.935575 7.939734 7.448001 30 C 10.575146 9.796206 7.606859 6.570264 6.118890 31 C 14.267929 13.502808 11.268875 10.247560 9.817256 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062012 4.425214 34 H 5.110774 5.455498 4.160089 2.758290 2.217646 35 H 7.345400 6.894325 6.352765 5.386157 3.812805 36 H 5.942351 4.881277 2.756782 2.175372 2.211875 37 H 9.280263 9.329200 7.031036 5.733477 5.866051 38 H 11.216795 10.978765 8.584398 7.387168 7.378710 39 H 13.423851 12.994158 10.615820 9.476105 9.294752 40 H 12.359437 11.379087 9.330606 8.420088 7.826754 41 H 9.896123 8.990411 6.912917 5.949640 5.389266 42 H 4.146575 2.666699 1.086073 2.177739 2.915541 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644539 22 C 3.098170 4.146382 4.664846 4.599387 3.857611 23 C 4.748972 5.607805 6.339709 6.639382 6.124052 24 C 4.809518 5.543597 5.970564 6.148668 5.720031 25 C 6.041103 6.588752 6.823385 7.024975 6.759436 26 C 7.158758 7.707371 8.051294 8.348529 8.088249 27 C 8.344450 8.780572 8.989975 9.289356 9.132106 28 C 8.571664 8.888250 8.870648 9.091439 9.043286 29 C 7.673272 7.948015 7.781633 7.900435 7.884404 30 C 6.366752 6.747291 6.681418 6.777194 6.654836 31 C 9.926578 10.166145 10.062982 10.287647 10.314773 32 H 5.547835 6.175636 6.866456 6.523641 5.705730 33 H 5.512994 6.113593 6.001907 4.919451 3.920819 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393096 3.715362 2.709101 37 H 5.579819 6.384006 7.202889 7.607919 7.135641 38 H 7.262709 7.902296 8.425684 8.775901 8.434511 39 H 9.230209 9.676637 9.956867 10.306514 10.140678 40 H 8.130404 8.300357 7.947027 7.990637 8.072271 41 H 5.773963 6.113914 5.893166 5.864633 5.763718 42 H 4.309112 5.251086 5.278641 4.281501 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093783 4.721079 3.028398 2.508346 1.400614 27 C 7.279647 5.973845 4.409644 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133187 4.137141 3.768409 2.486313 1.400061 31 C 8.829837 7.727398 6.620211 5.705433 4.229645 32 H 6.295531 7.319425 9.048564 9.453970 10.879274 33 H 5.003077 6.456265 8.792583 8.603286 9.779569 34 H 2.953569 3.063205 4.299892 4.663582 5.987704 35 H 4.923055 5.324888 6.754081 6.299646 6.963343 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943412 38 H 6.288255 4.840330 2.737441 2.738097 2.162744 39 H 8.220323 6.865131 5.070741 4.653156 3.404466 40 H 6.953925 6.157755 5.889770 4.632821 3.404748 41 H 4.484916 3.744537 4.035304 2.679158 2.147676 42 H 2.758850 4.154230 6.485966 6.219213 7.372955 43 H 3.082866 4.119965 6.095547 6.159744 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228062 13.598489 12.713170 11.340814 33 H 11.050929 12.175542 12.169820 11.034538 9.786434 34 H 6.960848 8.219550 8.620977 7.867541 6.542334 35 H 8.144891 8.962760 8.750863 7.671170 6.703907 36 H 6.255105 7.325346 7.327813 6.258770 4.971100 37 H 2.922564 4.252544 5.282364 5.303585 4.304211 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613432 9.736013 9.783798 8.717390 7.449304 43 H 8.518328 9.747069 10.032101 9.150753 7.832837 31 32 33 34 35 31 C 0.000000 32 H 15.005967 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007402 5.504135 6.080843 0.000000 35 H 9.852765 7.880561 6.996254 4.191200 0.000000 36 H 8.645945 6.865241 4.864258 3.963097 5.178134 37 H 6.621987 9.745319 9.770929 5.004971 7.557722 38 H 4.582941 11.781756 11.257411 6.905401 8.589077 39 H 2.675684 14.045638 13.147823 9.024885 9.916974 40 H 2.676307 13.175023 11.220754 8.448683 7.758380 41 H 4.595894 10.705889 8.914645 6.105304 5.945936 42 H 11.092649 5.195692 2.573310 4.785258 6.272274 43 H 11.397061 4.810911 3.530611 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591464 2.279710 0.000000 39 H 8.314099 4.705921 2.453799 0.000000 40 H 6.590587 6.321179 4.956565 4.303187 0.000000 41 H 4.194673 4.776301 4.296265 4.955353 2.475340 42 H 2.491784 7.491348 8.824412 10.690138 8.997612 43 H 3.227625 6.971429 8.519023 10.597369 9.609459 41 42 43 41 H 0.000000 42 H 6.657613 0.000000 43 H 7.235343 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8711528133 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 = 2863.8370048735 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000026 -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 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2680 631. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2087 686. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001348 -0.000000321 -0.000000081 2 9 -0.000000218 -0.000001661 0.000000040 3 9 -0.000001219 0.000001086 0.000000093 4 8 0.000001082 0.000000626 -0.000000124 5 1 0.000001194 0.000000814 -0.000000071 6 7 -0.000000024 0.000002051 -0.000000078 7 7 0.000000889 0.000001417 -0.000000108 8 7 0.000000282 0.000001717 -0.000000041 9 7 0.000000022 -0.000000076 0.000000046 10 7 -0.000001051 -0.000001864 0.000000265 11 6 0.000000721 0.000001608 -0.000000024 12 6 -0.000000221 0.000002131 -0.000000015 13 6 0.000000210 0.000001717 -0.000000029 14 6 0.000000373 0.000000849 -0.000000031 15 6 -0.000000186 0.000000281 -0.000000079 16 6 -0.000000038 -0.000000481 -0.000000014 17 6 -0.000000537 -0.000000949 0.000000058 18 6 -0.000001226 -0.000000866 0.000000126 19 6 -0.000001542 -0.000000142 0.000000151 20 6 -0.000001037 0.000000484 0.000000160 21 6 0.000000090 0.000000550 0.000000006 22 6 0.000000324 0.000000052 -0.000000073 23 6 0.000001163 -0.000000702 -0.000000155 24 6 0.000000542 -0.000000618 -0.000000072 25 6 0.000000171 -0.000000875 -0.000000034 26 6 0.000000632 -0.000001266 0.000000023 27 6 0.000000390 -0.000001283 0.000000082 28 6 -0.000000480 -0.000001369 0.000000201 29 6 -0.000001035 -0.000001172 0.000000235 30 6 -0.000000607 -0.000000722 0.000000104 31 6 -0.000000561 -0.000001994 -0.000000454 32 1 0.000001064 0.000001451 -0.000000086 33 1 -0.000000716 0.000002376 0.000000059 34 1 0.000000607 -0.000000636 -0.000000064 35 1 -0.000001632 -0.000001352 0.000000174 36 1 -0.000000389 0.000000901 0.000000034 37 1 0.000001658 -0.000001052 -0.000000152 38 1 0.000001323 -0.000001301 -0.000000079 39 1 0.000000795 -0.000001793 -0.000000075 40 1 -0.000001542 -0.000001050 0.000000081 41 1 -0.000000993 -0.000000521 0.000000058 42 1 -0.000000289 0.000001910 0.000000023 43 1 0.000000665 0.000002046 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 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 0.000000430 RMS 0.000000082 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= 2.00D-11 DEPred=-7.49D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.68174834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16005 0.83995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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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 -3.13890 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 0.000019 0.000004 NO Predicted change in Energy=-3.850414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726906 5.241239 7.313447 2 9 0 -1.081512 8.017141 3.886865 3 9 0 3.942200 9.708339 4.065591 4 8 0 3.113885 5.632789 4.849601 5 1 0 3.282247 5.418405 3.910342 6 7 0 5.206617 7.486689 0.927454 7 7 0 4.349722 6.049025 2.434269 8 7 0 4.957419 7.084190 3.062063 9 7 0 2.067089 7.504724 8.473853 10 7 0 -0.540225 9.410975 15.374003 11 6 0 4.523269 6.339400 1.157393 12 6 0 5.457257 7.928556 2.149211 13 6 0 4.960817 7.154183 4.513312 14 6 0 3.562566 6.916594 5.053942 15 6 0 2.450189 8.030539 4.955513 16 6 0 1.092323 7.559611 4.617151 17 6 0 0.152952 8.435551 4.211274 18 6 0 0.395483 9.854144 4.353766 19 6 0 1.685182 10.264586 4.333212 20 6 0 2.693336 9.394639 4.472586 21 6 0 3.119359 7.537994 6.306969 22 6 0 2.338079 6.871801 7.369176 23 6 0 1.066677 5.465540 8.879419 24 6 0 1.345877 6.720258 9.346060 25 6 0 0.942434 7.281844 10.649991 26 6 0 0.409228 6.470517 11.659524 27 6 0 0.024159 7.012956 12.874869 28 6 0 0.174694 8.386433 13.099335 29 6 0 0.712916 9.206860 12.101891 30 6 0 1.092375 8.653133 10.889264 31 6 0 -0.220595 8.953021 14.357337 32 1 0 4.143950 5.700303 0.373433 33 1 0 5.982939 8.833428 2.414343 34 1 0 0.856075 6.508038 4.713138 35 1 0 -0.443315 10.491819 4.628065 36 1 0 3.765200 8.310282 6.711896 37 1 0 0.508565 4.673568 9.356809 38 1 0 0.300984 5.402532 11.506840 39 1 0 -0.386389 6.377545 13.651134 40 1 0 0.830158 10.270070 12.277935 41 1 0 1.509549 9.282286 10.112290 42 1 0 5.360572 8.120284 4.807251 43 1 0 5.603786 6.364168 4.909182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228222 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854393 4.920706 4.232126 0.000000 5 H 3.745877 5.079012 4.343176 0.978015 0.000000 6 N 7.611265 6.969939 4.047516 4.816608 4.108360 7 N 5.598041 5.956661 4.027142 2.744882 1.927687 8 N 5.648624 6.165986 2.987290 2.949657 2.510103 9 N 2.566248 5.587192 5.273020 4.211309 5.162845 10 N 9.354097 11.584045 12.168020 11.763938 12.726642 11 C 6.850008 6.455881 4.488320 4.014731 3.157071 12 C 6.914226 6.766297 3.022506 4.249005 3.759403 13 C 4.685967 6.135704 2.785992 2.416379 2.488794 14 C 3.358843 4.913322 2.985766 1.375218 1.905510 15 C 3.723330 3.689864 2.415176 2.490164 2.933930 16 C 3.612140 2.338420 3.611516 2.802390 3.143264 17 C 4.722758 1.343208 3.999952 4.126750 4.357318 18 C 5.640150 2.402934 3.561391 5.045335 5.310914 19 C 5.841023 3.592329 2.339906 4.874566 5.120049 20 C 5.123984 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871735 3.226645 2.398699 3.203593 22 C 1.742231 5.013172 4.640348 2.912951 3.868766 23 C 1.714200 6.004246 7.031566 4.523103 5.440836 24 C 2.542478 6.113667 6.599460 4.952432 5.915351 25 C 3.988983 7.097668 7.631565 6.409298 7.373601 26 C 4.704868 8.064030 8.979599 7.375094 8.331326 27 C 6.080111 9.111263 10.010970 8.709546 9.670599 28 C 6.765952 9.305054 9.876744 9.180388 10.144145 29 C 6.299485 8.492470 8.675360 8.434118 9.383780 30 C 4.982983 7.359610 7.469771 7.048866 7.997772 31 C 8.196735 10.547409 11.127417 10.608475 11.571651 32 H 7.363195 6.709500 5.453173 4.593656 3.651263 33 H 7.417470 7.262307 2.767075 4.940247 4.603709 34 H 3.020718 2.591208 4.492818 2.425364 2.778145 35 H 6.284085 2.660959 4.490318 6.026021 6.335177 36 H 3.733033 5.617593 2.998136 3.325857 4.055232 37 H 2.445799 6.605158 8.070673 5.293649 6.157280 38 H 4.432134 8.173829 9.336520 7.230785 8.160574 39 H 6.776687 9.925342 11.032384 9.501240 10.452840 40 H 7.123163 8.896080 8.800167 9.049858 9.978377 41 H 4.920450 6.860765 6.531606 6.602168 7.519055 42 H 5.270051 6.508317 2.254719 3.352167 3.524774 43 H 4.698048 6.962087 3.828315 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618614 6.149661 0.000000 10 N 15.666264 14.235554 13.682905 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188461 14.596659 13 C 3.609621 2.432537 1.452941 4.917563 12.381808 14 C 4.478372 2.869665 2.437475 3.778643 11.382376 15 C 4.911103 3.727103 3.281301 3.577983 10.926715 16 C 5.526897 4.202082 4.193243 3.978358 11.036422 17 C 6.101094 5.144525 5.121501 4.764446 11.226685 18 C 6.363290 5.813726 5.491120 5.028833 11.068765 19 C 5.631732 5.336358 4.736906 4.990751 11.295138 20 C 4.746031 4.253409 3.528997 4.469240 11.370887 21 C 5.770482 4.327658 3.756836 2.409101 9.955487 22 C 7.078304 5.392308 5.045521 1.301667 8.877459 23 C 9.190098 7.256638 7.183282 2.307288 7.767124 24 C 9.293313 7.566142 7.257018 1.377054 6.865379 25 C 10.618519 8.979284 8.586956 2.459694 5.389598 26 C 11.799359 10.040442 9.745716 3.737189 4.831678 27 C 13.031617 11.342213 10.983319 4.876919 3.509229 28 C 13.201685 11.689225 11.194514 5.074806 2.595170 29 C 12.166363 10.800981 10.209801 4.230096 3.509806 30 C 10.840906 9.427547 8.869342 2.846598 4.832451 31 C 14.559070 13.095058 12.565333 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147064 33 H 2.151098 3.228110 2.128630 7.336007 14.520261 34 H 5.849477 4.196368 4.458590 4.074668 11.136909 35 H 7.392365 6.893792 6.575122 5.478590 10.800592 36 H 6.017954 4.873710 4.030630 2.576237 9.735517 37 H 10.051834 8.035417 8.076338 3.350232 7.729787 38 H 11.846196 9.955992 9.789005 4.091130 5.632956 39 H 13.942882 12.180178 11.882090 5.839034 3.491939 40 H 12.479344 11.273967 10.588504 4.862939 3.493083 41 H 10.062490 8.801851 8.150162 2.480938 5.648341 42 H 3.934205 3.308017 2.069228 4.966882 12.171340 43 H 4.155954 2.792344 2.085203 5.149366 12.511769 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645787 4.114388 2.695700 1.577322 0.000000 16 C 5.022970 5.027871 3.891067 2.589663 1.476503 17 C 5.728849 5.713563 4.984847 3.826590 2.448515 18 C 6.293556 5.847179 5.306366 4.376055 2.812374 19 C 5.792033 4.945245 4.520711 3.905518 2.442019 20 C 4.865557 3.897015 3.187911 2.689655 1.467348 21 C 5.470441 4.785943 2.599131 1.467190 1.586450 22 C 6.606418 6.172037 3.887731 2.619482 2.679741 23 C 8.505372 8.404721 6.089231 4.792629 4.887777 24 C 8.791766 8.376041 6.050746 4.834722 4.713093 25 C 10.189210 9.647026 7.336383 6.189851 5.938092 26 C 11.279951 10.865290 8.500159 7.333229 7.179342 27 C 12.569604 12.058052 9.711137 8.584668 8.344896 28 C 12.872857 12.166362 9.906826 8.852484 8.463237 29 C 11.938306 11.099490 8.935585 7.939736 7.447990 30 C 10.575146 9.796210 7.606869 6.570267 6.118879 31 C 14.267929 13.502810 11.268881 10.247561 9.817248 32 H 1.080241 3.137399 4.463142 4.870784 5.412420 33 H 3.151307 1.079551 2.875807 4.062011 4.425212 34 H 5.110780 5.455499 4.160089 2.758289 2.217646 35 H 7.345414 6.894330 6.352765 5.386157 3.812805 36 H 5.942353 4.881277 2.756780 2.175371 2.211876 37 H 9.280263 9.329200 7.031035 5.733477 5.866052 38 H 11.216794 10.978760 8.584390 7.387164 7.378711 39 H 13.423851 12.994155 10.615817 9.476104 9.294750 40 H 12.359438 11.379094 9.330620 8.420091 7.826740 41 H 9.896124 8.990418 6.912932 5.949644 5.389250 42 H 4.146575 2.666699 1.086073 2.177739 2.915539 43 H 3.904363 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644540 22 C 3.098166 4.146377 4.664842 4.599385 3.857611 23 C 4.748970 5.607802 6.339707 6.639381 6.124053 24 C 4.809510 5.543585 5.970552 6.148661 5.720027 25 C 6.041091 6.588733 6.823367 7.024963 6.759430 26 C 7.158755 7.707365 8.051287 8.348525 8.088246 27 C 8.344443 8.780561 8.989963 9.289349 9.132102 28 C 8.571647 8.888224 8.870621 9.091422 9.043277 29 C 7.673246 7.947975 7.781593 7.900408 7.884391 30 C 6.366726 6.747253 6.681379 6.777169 6.654823 31 C 9.926559 10.166116 10.062953 10.287627 10.314763 32 H 5.547846 6.175652 6.866473 6.523655 5.705739 33 H 5.512993 6.113593 6.001907 4.919450 3.920817 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393095 3.715362 2.709102 37 H 5.579819 6.384005 7.202888 7.607919 7.135642 38 H 7.262714 7.902304 8.425690 8.775905 8.434513 39 H 9.230207 9.676634 9.956863 10.306510 10.140676 40 H 8.130371 8.300307 7.946974 7.990602 8.072255 41 H 5.773928 6.113862 5.893112 5.864597 5.763700 42 H 4.309111 5.251085 5.278639 4.281499 2.974916 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486312 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295533 7.319426 9.048565 9.453970 10.879274 33 H 5.003076 6.456265 8.792582 8.603286 9.779570 34 H 2.953568 3.063201 4.299890 4.663573 5.987692 35 H 4.923053 5.324882 6.754078 6.299631 6.963320 36 H 1.085130 2.130240 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953929 6.157757 5.889768 4.632821 3.404748 41 H 4.484921 3.744539 4.035302 2.679158 2.147676 42 H 2.758849 4.154231 6.485965 6.219215 7.372959 43 H 3.082864 4.119964 6.095545 6.159746 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228063 13.598488 12.713169 11.340812 33 H 11.050926 12.175540 12.169822 11.034545 9.786440 34 H 6.960845 8.219543 8.620960 7.867516 6.542309 35 H 8.144883 8.962745 8.750829 7.671119 6.703859 36 H 6.255102 7.325345 7.327818 6.258780 4.971111 37 H 2.922566 4.252545 5.282362 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736013 9.783805 8.717404 7.449317 43 H 8.518325 9.747068 10.032109 9.150769 7.832852 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458575 4.166973 0.000000 34 H 10.007384 5.504144 6.080841 0.000000 35 H 9.852728 7.880579 6.996254 4.191200 0.000000 36 H 8.645950 6.865243 4.864258 3.963096 5.178132 37 H 6.621984 9.745320 9.770928 5.004970 7.557720 38 H 4.582941 11.781757 11.257404 6.905408 8.589084 39 H 2.675684 14.045639 13.147820 9.024884 9.916968 40 H 2.676306 13.175020 11.220763 8.448652 7.758313 41 H 4.595894 10.705887 8.914655 6.105270 5.945870 42 H 11.092656 5.195692 2.573310 4.785257 6.272271 43 H 11.397070 4.810910 3.530612 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591456 2.279718 0.000000 39 H 8.314096 4.705923 2.453799 0.000000 40 H 6.590602 6.321174 4.956566 4.303187 0.000000 41 H 4.194691 4.776297 4.296265 4.955353 2.475340 42 H 2.491783 7.491348 8.824403 10.690134 8.997630 43 H 3.227621 6.971427 8.519011 10.597363 9.609481 41 42 43 41 H 0.000000 42 H 6.657632 0.000000 43 H 7.235366 1.775805 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): 0.3258594 0.0643688 0.0619615 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 2863.8713361658 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 = 2863.8371882226 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000012 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 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001348 -0.000000258 -0.000000103 2 9 -0.000000281 -0.000001667 0.000000026 3 9 -0.000001152 0.000001154 0.000000079 4 8 0.000001043 0.000000625 -0.000000075 5 1 0.000001194 0.000000759 -0.000000160 6 7 0.000000013 0.000001967 0.000000040 7 7 0.000000830 0.000001484 -0.000000090 8 7 0.000000357 0.000001795 0.000000025 9 7 0.000000062 -0.000000154 -0.000000058 10 7 -0.000000985 -0.000001969 0.000000102 11 6 0.000000685 0.000001637 -0.000000204 12 6 -0.000000232 0.000002100 -0.000000015 13 6 0.000000241 0.000001666 -0.000000028 14 6 0.000000490 0.000001036 0.000000023 15 6 -0.000000387 0.000000099 0.000000004 16 6 0.000000041 -0.000000481 -0.000000010 17 6 -0.000000409 -0.000000955 0.000000069 18 6 -0.000001286 -0.000000894 0.000000123 19 6 -0.000001569 -0.000000063 0.000000131 20 6 -0.000000999 0.000000387 0.000000160 21 6 -0.000000040 0.000000581 -0.000000010 22 6 0.000000401 0.000000096 -0.000000027 23 6 0.000001143 -0.000000729 -0.000000120 24 6 0.000000546 -0.000000565 -0.000000055 25 6 0.000000175 -0.000000896 0.000000003 26 6 0.000000607 -0.000001222 -0.000000031 27 6 0.000000348 -0.000001529 -0.000000060 28 6 -0.000000427 -0.000001416 0.000000084 29 6 -0.000000893 -0.000001100 0.000000090 30 6 -0.000000551 -0.000000771 0.000000079 31 6 -0.000000748 -0.000001706 0.000000049 32 1 0.000001034 0.000001446 -0.000000103 33 1 -0.000000713 0.000002350 0.000000050 34 1 0.000000601 -0.000000589 -0.000000052 35 1 -0.000001627 -0.000001345 0.000000153 36 1 -0.000000418 0.000000911 0.000000026 37 1 0.000001651 -0.000001070 -0.000000142 38 1 0.000001242 -0.000001281 -0.000000101 39 1 0.000000704 -0.000001783 -0.000000050 40 1 -0.000001482 -0.000001025 0.000000141 41 1 -0.000000937 -0.000000536 0.000000093 42 1 -0.000000293 0.000001890 0.000000023 43 1 0.000000672 0.000002023 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 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 0.000000072 RMS 0.000000020 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= -3.46D-11 DEPred=-3.85D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.55444324D-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: 0.90720 0.09280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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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 -3.13890 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 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.264570D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726906 5.241238 7.313448 2 9 0 -1.081511 8.017138 3.886861 3 9 0 3.942200 9.708339 4.065594 4 8 0 3.113885 5.632788 4.849602 5 1 0 3.282246 5.418405 3.910342 6 7 0 5.206617 7.486692 0.927454 7 7 0 4.349721 6.049027 2.434268 8 7 0 4.957419 7.084191 3.062063 9 7 0 2.067088 7.504724 8.473853 10 7 0 -0.540224 9.410976 15.374003 11 6 0 4.523268 6.339403 1.157393 12 6 0 5.457257 7.928557 2.149212 13 6 0 4.960817 7.154182 4.513313 14 6 0 3.562566 6.916594 5.053942 15 6 0 2.450188 8.030538 4.955513 16 6 0 1.092323 7.559609 4.617150 17 6 0 0.152952 8.435550 4.211271 18 6 0 0.395483 9.854142 4.353763 19 6 0 1.685181 10.264585 4.333211 20 6 0 2.693336 9.394639 4.472586 21 6 0 3.119358 7.537993 6.306969 22 6 0 2.338078 6.871801 7.369176 23 6 0 1.066677 5.465540 8.879420 24 6 0 1.345877 6.720258 9.346060 25 6 0 0.942435 7.281844 10.649991 26 6 0 0.409227 6.470517 11.659524 27 6 0 0.024158 7.012957 12.874869 28 6 0 0.174694 8.386433 13.099336 29 6 0 0.712918 9.206860 12.101892 30 6 0 1.092378 8.653133 10.889265 31 6 0 -0.220594 8.953021 14.357338 32 1 0 4.143949 5.700307 0.373432 33 1 0 5.982940 8.833429 2.414345 34 1 0 0.856075 6.508037 4.713136 35 1 0 -0.443316 10.491816 4.628061 36 1 0 3.765199 8.310282 6.711896 37 1 0 0.508565 4.673567 9.356810 38 1 0 0.300981 5.402533 11.506840 39 1 0 -0.386392 6.377547 13.651134 40 1 0 0.830163 10.270070 12.277937 41 1 0 1.509553 9.282286 10.112291 42 1 0 5.360572 8.120283 4.807252 43 1 0 5.603786 6.364167 4.909182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228223 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854393 4.920706 4.232126 0.000000 5 H 3.745878 5.079010 4.343176 0.978015 0.000000 6 N 7.611265 6.969936 4.047516 4.816609 4.108361 7 N 5.598042 5.956657 4.027141 2.744882 1.927688 8 N 5.648625 6.165984 2.987290 2.949657 2.510104 9 N 2.566248 5.587195 5.273018 4.211309 5.162845 10 N 9.354097 11.584049 12.168018 11.763938 12.726642 11 C 6.850009 6.455877 4.488319 4.014732 3.157072 12 C 6.914227 6.766296 3.022506 4.249006 3.759404 13 C 4.685968 6.135704 2.785992 2.416379 2.488795 14 C 3.358844 4.913321 2.985766 1.375219 1.905511 15 C 3.723330 3.689864 2.415176 2.490164 2.933930 16 C 3.612141 2.338420 3.611516 2.802389 3.143262 17 C 4.722759 1.343208 3.999952 4.126750 4.357316 18 C 5.640151 2.402934 3.561391 5.045334 5.310913 19 C 5.841024 3.592329 2.339906 4.874566 5.120048 20 C 5.123984 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871735 3.226644 2.398699 3.203593 22 C 1.742231 5.013173 4.640347 2.912951 3.868766 23 C 1.714200 6.004249 7.031565 4.523104 5.440836 24 C 2.542478 6.113670 6.599459 4.952432 5.915351 25 C 3.988983 7.097671 7.631563 6.409298 7.373601 26 C 4.704868 8.064033 8.979598 7.375094 8.331327 27 C 6.080111 9.111266 10.010968 8.709547 9.670599 28 C 6.765952 9.305059 9.876742 9.180388 10.144145 29 C 6.299485 8.492476 8.675358 8.434118 9.383780 30 C 4.982983 7.359616 7.469769 7.048866 7.997772 31 C 8.196735 10.547414 11.127414 10.608475 11.571652 32 H 7.363196 6.709495 5.453172 4.593656 3.651264 33 H 7.417470 7.262307 2.767076 4.940248 4.603710 34 H 3.020719 2.591208 4.492818 2.425364 2.778144 35 H 6.284086 2.660959 4.490318 6.026020 6.335175 36 H 3.733033 5.617593 2.998134 3.325857 4.055232 37 H 2.445799 6.605161 8.070672 5.293650 6.157280 38 H 4.432134 8.173831 9.336519 7.230786 8.160574 39 H 6.776687 9.925345 11.032383 9.501241 10.452841 40 H 7.123163 8.896086 8.800164 9.049858 9.978377 41 H 4.920450 6.860772 6.531604 6.602168 7.519055 42 H 5.270052 6.508317 2.254720 3.352167 3.524774 43 H 4.698049 6.962086 3.828315 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618614 6.149661 0.000000 10 N 15.666263 14.235554 13.682904 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400829 12 C 1.323162 2.200120 1.340183 7.188461 14.596658 13 C 3.609621 2.432537 1.452941 4.917563 12.381807 14 C 4.478372 2.869665 2.437475 3.778643 11.382376 15 C 4.911102 3.727102 3.281301 3.577983 10.926715 16 C 5.526896 4.202079 4.193242 3.978359 11.036424 17 C 6.101091 5.144521 5.121499 4.764448 11.226688 18 C 6.363287 5.813722 5.491119 5.028835 11.068768 19 C 5.631730 5.336355 4.736905 4.990752 11.295139 20 C 4.746030 4.253407 3.528997 4.469240 11.370887 21 C 5.770481 4.327658 3.756836 2.409101 9.955486 22 C 7.078304 5.392308 5.045521 1.301667 8.877459 23 C 9.190098 7.256639 7.183282 2.307288 7.767124 24 C 9.293313 7.566142 7.257018 1.377054 6.865379 25 C 10.618518 8.979284 8.586956 2.459695 5.389598 26 C 11.799359 10.040443 9.745716 3.737190 4.831677 27 C 13.031617 11.342214 10.983320 4.876919 3.509229 28 C 13.201685 11.689225 11.194514 5.074806 2.595170 29 C 12.166362 10.800981 10.209800 4.230095 3.509806 30 C 10.840905 9.427547 8.869342 2.846598 4.832451 31 C 14.559069 13.095058 12.565332 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147063 33 H 2.151098 3.228110 2.128630 7.336006 14.520260 34 H 5.849476 4.196366 4.458589 4.074669 11.136911 35 H 7.392361 6.893788 6.575120 5.478593 10.800596 36 H 6.017953 4.873710 4.030629 2.576237 9.735516 37 H 10.051835 8.035418 8.076338 3.350232 7.729787 38 H 11.846197 9.955993 9.789006 4.091130 5.632956 39 H 13.942882 12.180179 11.882091 5.839035 3.491939 40 H 12.479343 11.273966 10.588503 4.862939 3.493083 41 H 10.062488 8.801850 8.150161 2.480938 5.648341 42 H 3.934205 3.308017 2.069228 4.966881 12.171339 43 H 4.155954 2.792345 2.085203 5.149367 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645785 4.114388 2.695700 1.577322 0.000000 16 C 5.022968 5.027871 3.891066 2.589663 1.476503 17 C 5.728845 5.713561 4.984847 3.826590 2.448515 18 C 6.293551 5.847177 5.306366 4.376055 2.812374 19 C 5.792030 4.945244 4.520711 3.905518 2.442020 20 C 4.865555 3.897015 3.187911 2.689655 1.467348 21 C 5.470440 4.785943 2.599131 1.467190 1.586450 22 C 6.606418 6.172037 3.887731 2.619482 2.679741 23 C 8.505373 8.404722 6.089231 4.792630 4.887777 24 C 8.791766 8.376041 6.050746 4.834722 4.713093 25 C 10.189210 9.647026 7.336383 6.189851 5.938093 26 C 11.279951 10.865290 8.500159 7.333229 7.179342 27 C 12.569604 12.058052 9.711137 8.584668 8.344897 28 C 12.872857 12.166361 9.906826 8.852483 8.463237 29 C 11.938306 11.099489 8.935584 7.939736 7.447991 30 C 10.575146 9.796209 7.606869 6.570266 6.118880 31 C 14.267928 13.502809 11.268880 10.247561 9.817248 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062012 4.425212 34 H 5.110779 5.455498 4.160089 2.758290 2.217646 35 H 7.345409 6.894328 6.352766 5.386157 3.812805 36 H 5.942352 4.881277 2.756781 2.175371 2.211875 37 H 9.280264 9.329200 7.031036 5.733477 5.866052 38 H 11.216795 10.978760 8.584391 7.387165 7.378711 39 H 13.423851 12.994155 10.615817 9.476104 9.294750 40 H 12.359437 11.379093 9.330619 8.420091 7.826741 41 H 9.896123 8.990416 6.912931 5.949644 5.389251 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904363 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146378 4.664843 4.599385 3.857610 23 C 4.748972 5.607804 6.339708 6.639382 6.124053 24 C 4.809511 5.543587 5.970554 6.148661 5.720027 25 C 6.041092 6.588735 6.823369 7.024964 6.759430 26 C 7.158756 7.707367 8.051289 8.348525 8.088246 27 C 8.344444 8.780563 8.989965 9.289349 9.132102 28 C 8.571649 8.888227 8.870623 9.091423 9.043276 29 C 7.673249 7.947979 7.781596 7.900410 7.884391 30 C 6.366729 6.747257 6.681383 6.777170 6.654823 31 C 9.926561 10.166119 10.062956 10.287628 10.314762 32 H 5.547843 6.175647 6.866468 6.523651 5.705736 33 H 5.512993 6.113592 6.001906 4.919450 3.920817 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715362 2.709101 37 H 5.579820 6.384007 7.202890 7.607920 7.135642 38 H 7.262715 7.902305 8.425691 8.775905 8.434512 39 H 9.230208 9.676636 9.956864 10.306511 10.140676 40 H 8.130374 8.300312 7.946979 7.990604 8.072254 41 H 5.773931 6.113867 5.893116 5.864599 5.763700 42 H 4.309112 5.251085 5.278640 4.281500 2.974918 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295533 7.319426 9.048566 9.453971 10.879274 33 H 5.003076 6.456265 8.792583 8.603286 9.779569 34 H 2.953568 3.063202 4.299892 4.663575 5.987694 35 H 4.923054 5.324884 6.754079 6.299634 6.963324 36 H 1.085130 2.130240 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953928 6.157757 5.889768 4.632821 3.404748 41 H 4.484920 3.744539 4.035302 2.679158 2.147676 42 H 2.758850 4.154231 6.485965 6.219214 7.372958 43 H 3.082865 4.119965 6.095546 6.159747 7.451659 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228063 13.598488 12.713168 11.340812 33 H 11.050926 12.175540 12.169821 11.034543 9.786439 34 H 6.960846 8.219545 8.620962 7.867518 6.542312 35 H 8.144885 8.962748 8.750833 7.671124 6.703864 36 H 6.255102 7.325345 7.327817 6.258779 4.971110 37 H 2.922566 4.252545 5.282362 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736012 9.783804 8.717402 7.449315 43 H 8.518326 9.747069 10.032109 9.150769 7.832852 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458574 4.166973 0.000000 34 H 10.007386 5.504141 6.080841 0.000000 35 H 9.852732 7.880573 6.996253 4.191200 0.000000 36 H 8.645949 6.865242 4.864258 3.963096 5.178133 37 H 6.621985 9.745321 9.770929 5.004972 7.557723 38 H 4.582941 11.781758 11.257405 6.905409 8.589085 39 H 2.675684 14.045640 13.147820 9.024885 9.916970 40 H 2.676306 13.175019 11.220762 8.448655 7.758319 41 H 4.595894 10.705886 8.914653 6.105273 5.945876 42 H 11.092655 5.195692 2.573310 4.785258 6.272273 43 H 11.397070 4.810910 3.530612 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591456 2.279717 0.000000 39 H 8.314096 4.705923 2.453799 0.000000 40 H 6.590600 6.321175 4.956566 4.303187 0.000000 41 H 4.194689 4.776297 4.296265 4.955353 2.475340 42 H 2.491783 7.491348 8.824404 10.690134 8.997629 43 H 3.227622 6.971427 8.519012 10.597364 9.609480 41 42 43 41 H 0.000000 42 H 6.657630 0.000000 43 H 7.235365 1.775805 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): 0.3258594 0.0643688 0.0619615 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 2863.8713308898 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 = 2863.8371829455 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 2.89D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3269 361. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2343 1942. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 1 cycles NFock= 1 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 0.000001302 -0.000000286 -0.000000128 2 9 -0.000000203 -0.000001621 0.000000128 3 9 -0.000001299 0.000001089 0.000000019 4 8 0.000001076 0.000000627 -0.000000126 5 1 0.000001209 0.000000805 -0.000000065 6 7 0.000000015 0.000001957 -0.000000105 7 7 0.000000953 0.000001481 -0.000000083 8 7 0.000000207 0.000001730 0.000000007 9 7 0.000000042 -0.000000109 0.000000143 10 7 -0.000001026 -0.000001957 0.000000104 11 6 0.000000755 0.000001538 -0.000000023 12 6 -0.000000300 0.000002168 -0.000000011 13 6 0.000000214 0.000001742 -0.000000056 14 6 0.000000397 0.000000854 -0.000000072 15 6 -0.000000130 0.000000282 0.000000020 16 6 -0.000000063 -0.000000467 -0.000000053 17 6 -0.000000626 -0.000001041 0.000000026 18 6 -0.000001179 -0.000000746 0.000000178 19 6 -0.000001427 -0.000000319 0.000000178 20 6 -0.000001021 0.000000584 0.000000005 21 6 0.000000026 0.000000623 -0.000000051 22 6 0.000000433 -0.000000013 -0.000000063 23 6 0.000001230 -0.000000654 -0.000000101 24 6 0.000000452 -0.000000624 -0.000000033 25 6 0.000000219 -0.000000870 -0.000000040 26 6 0.000000739 -0.000001225 -0.000000058 27 6 0.000000405 -0.000001567 0.000000006 28 6 -0.000000421 -0.000001460 0.000000023 29 6 -0.000000953 -0.000001042 0.000000009 30 6 -0.000000662 -0.000000827 0.000000029 31 6 -0.000000740 -0.000001694 0.000000147 32 1 0.000001054 0.000001434 -0.000000097 33 1 -0.000000711 0.000002408 0.000000058 34 1 0.000000592 -0.000000678 -0.000000050 35 1 -0.000001654 -0.000001341 0.000000206 36 1 -0.000000410 0.000000918 0.000000054 37 1 0.000001646 -0.000001040 -0.000000168 38 1 0.000001286 -0.000001285 -0.000000085 39 1 0.000000745 -0.000001784 -0.000000035 40 1 -0.000001541 -0.000001013 0.000000132 41 1 -0.000000993 -0.000000524 0.000000083 42 1 -0.000000313 0.000001905 0.000000012 43 1 0.000000676 0.000002041 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 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 0.000000488 RMS 0.000000113 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 Trust test= 0.00D+00 RLast= 7.15D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.98133188D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07780 0.92220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 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 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 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 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.353299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726907 5.241239 7.313447 2 9 0 -1.081512 8.017141 3.886867 3 9 0 3.942199 9.708339 4.065589 4 8 0 3.113885 5.632789 4.849602 5 1 0 3.282246 5.418405 3.910342 6 7 0 5.206618 7.486688 0.927453 7 7 0 4.349722 6.049025 2.434269 8 7 0 4.957419 7.084190 3.062062 9 7 0 2.067089 7.504724 8.473853 10 7 0 -0.540226 9.410975 15.374002 11 6 0 4.523270 6.339400 1.157393 12 6 0 5.457257 7.928555 2.149211 13 6 0 4.960817 7.154183 4.513312 14 6 0 3.562566 6.916595 5.053942 15 6 0 2.450188 8.030539 4.955513 16 6 0 1.092323 7.559611 4.617151 17 6 0 0.152951 8.435552 4.211275 18 6 0 0.395483 9.854144 4.353768 19 6 0 1.685181 10.264586 4.333213 20 6 0 2.693336 9.394639 4.472585 21 6 0 3.119359 7.537994 6.306968 22 6 0 2.338079 6.871801 7.369176 23 6 0 1.066677 5.465540 8.879419 24 6 0 1.345877 6.720258 9.346060 25 6 0 0.942435 7.281844 10.649991 26 6 0 0.409228 6.470517 11.659524 27 6 0 0.024158 7.012956 12.874869 28 6 0 0.174693 8.386433 13.099335 29 6 0 0.712916 9.206859 12.101891 30 6 0 1.092376 8.653133 10.889265 31 6 0 -0.220596 8.953020 14.357337 32 1 0 4.143951 5.700302 0.373433 33 1 0 5.982940 8.833427 2.414343 34 1 0 0.856075 6.508038 4.713137 35 1 0 -0.443316 10.491818 4.628068 36 1 0 3.765199 8.310283 6.711896 37 1 0 0.508566 4.673568 9.356809 38 1 0 0.300983 5.402532 11.506839 39 1 0 -0.386391 6.377545 13.651133 40 1 0 0.830160 10.270070 12.277936 41 1 0 1.509551 9.282286 10.112291 42 1 0 5.360572 8.120284 4.807251 43 1 0 5.603786 6.364168 4.909182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228222 0.000000 3 F 5.950721 5.303750 0.000000 4 O 2.854393 4.920707 4.232126 0.000000 5 H 3.745877 5.079013 4.343176 0.978015 0.000000 6 N 7.611264 6.969942 4.047516 4.816608 4.108361 7 N 5.598041 5.956662 4.027141 2.744882 1.927687 8 N 5.648624 6.165987 2.987290 2.949657 2.510104 9 N 2.566248 5.587192 5.273021 4.211309 5.162845 10 N 9.354097 11.584043 12.168022 11.763938 12.726642 11 C 6.850008 6.455883 4.488319 4.014732 3.157072 12 C 6.914226 6.766299 3.022506 4.249005 3.759403 13 C 4.685967 6.135705 2.785992 2.416379 2.488795 14 C 3.358843 4.913322 2.985766 1.375219 1.905511 15 C 3.723330 3.689864 2.415176 2.490164 2.933930 16 C 3.612140 2.338420 3.611516 2.802390 3.143263 17 C 4.722758 1.343208 3.999951 4.126751 4.357318 18 C 5.640149 2.402934 3.561391 5.045335 5.310914 19 C 5.841022 3.592329 2.339906 4.874566 5.120049 20 C 5.123984 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871734 3.226646 2.398699 3.203593 22 C 1.742231 5.013171 4.640349 2.912951 3.868765 23 C 1.714200 6.004246 7.031566 4.523103 5.440836 24 C 2.542478 6.113667 6.599461 4.952432 5.915351 25 C 3.988983 7.097667 7.631567 6.409297 7.373600 26 C 4.704868 8.064028 8.979600 7.375093 8.331326 27 C 6.080111 9.111261 10.010971 8.709546 9.670598 28 C 6.765952 9.305053 9.876746 9.180387 10.144145 29 C 6.299485 8.492469 8.675362 8.434118 9.383780 30 C 4.982983 7.359610 7.469772 7.048866 7.997772 31 C 8.196735 10.547407 11.127418 10.608475 11.571651 32 H 7.363195 6.709502 5.453172 4.593656 3.651264 33 H 7.417470 7.262309 2.767076 4.940247 4.603709 34 H 3.020719 2.591208 4.492818 2.425365 2.778145 35 H 6.284084 2.660959 4.490318 6.026021 6.335177 36 H 3.733033 5.617592 2.998137 3.325857 4.055232 37 H 2.445799 6.605157 8.070673 5.293649 6.157279 38 H 4.432134 8.173827 9.336521 7.230785 8.160573 39 H 6.776687 9.925340 11.032386 9.501240 10.452840 40 H 7.123163 8.896079 8.800169 9.049858 9.978377 41 H 4.920450 6.860766 6.531608 6.602168 7.519055 42 H 5.270052 6.508317 2.254720 3.352167 3.524774 43 H 4.698048 6.962087 3.828315 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618614 6.149661 0.000000 10 N 15.666265 14.235554 13.682905 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400830 12 C 1.323162 2.200120 1.340183 7.188461 14.596660 13 C 3.609621 2.432537 1.452941 4.917563 12.381808 14 C 4.478372 2.869665 2.437475 3.778643 11.382376 15 C 4.911104 3.727103 3.281301 3.577983 10.926715 16 C 5.526898 4.202082 4.193244 3.978359 11.036423 17 C 6.101096 5.144526 5.121502 4.764445 11.226684 18 C 6.363293 5.813727 5.491122 5.028832 11.068763 19 C 5.631734 5.336359 4.736907 4.990750 11.295137 20 C 4.746033 4.253409 3.528998 4.469240 11.370887 21 C 5.770482 4.327658 3.756836 2.409101 9.955487 22 C 7.078304 5.392308 5.045521 1.301667 8.877459 23 C 9.190098 7.256638 7.183282 2.307288 7.767123 24 C 9.293313 7.566141 7.257018 1.377054 6.865379 25 C 10.618519 8.979284 8.586956 2.459695 5.389598 26 C 11.799360 10.040442 9.745716 3.737190 4.831678 27 C 13.031617 11.342213 10.983320 4.876919 3.509229 28 C 13.201686 11.689225 11.194514 5.074806 2.595170 29 C 12.166364 10.800982 10.209801 4.230096 3.509806 30 C 10.840907 9.427547 8.869343 2.846598 4.832451 31 C 14.559071 13.095059 12.565333 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147064 33 H 2.151098 3.228110 2.128630 7.336007 14.520263 34 H 5.849477 4.196368 4.458590 4.074669 11.136909 35 H 7.392368 6.893793 6.575123 5.478588 10.800589 36 H 6.017954 4.873710 4.030630 2.576237 9.735517 37 H 10.051834 8.035417 8.076338 3.350232 7.729787 38 H 11.846196 9.955992 9.789005 4.091130 5.632956 39 H 13.942882 12.180178 11.882090 5.839035 3.491939 40 H 12.479345 11.273967 10.588505 4.862939 3.493083 41 H 10.062491 8.801851 8.150162 2.480938 5.648341 42 H 3.934206 3.308017 2.069228 4.966882 12.171341 43 H 4.155954 2.792345 2.085203 5.149366 12.511770 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645787 4.114389 2.695700 1.577322 0.000000 16 C 5.022971 5.027872 3.891067 2.589664 1.476503 17 C 5.728851 5.713564 4.984848 3.826590 2.448515 18 C 6.293558 5.847181 5.306366 4.376055 2.812374 19 C 5.792035 4.945247 4.520711 3.905518 2.442019 20 C 4.865558 3.897016 3.187911 2.689655 1.467348 21 C 5.470441 4.785944 2.599131 1.467190 1.586450 22 C 6.606419 6.172037 3.887731 2.619482 2.679741 23 C 8.505372 8.404721 6.089230 4.792629 4.887777 24 C 8.791766 8.376041 6.050746 4.834722 4.713093 25 C 10.189210 9.647026 7.336383 6.189851 5.938093 26 C 11.279951 10.865290 8.500159 7.333229 7.179342 27 C 12.569604 12.058053 9.711137 8.584668 8.344897 28 C 12.872857 12.166362 9.906827 8.852484 8.463237 29 C 11.938307 11.099490 8.935585 7.939736 7.447991 30 C 10.575147 9.796211 7.606869 6.570267 6.118880 31 C 14.267929 13.502811 11.268881 10.247561 9.817248 32 H 1.080241 3.137399 4.463142 4.870784 5.412420 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110780 5.455499 4.160090 2.758290 2.217646 35 H 7.345416 6.894332 6.352766 5.386157 3.812805 36 H 5.942353 4.881278 2.756781 2.175371 2.211875 37 H 9.280263 9.329200 7.031035 5.733477 5.866052 38 H 11.216794 10.978760 8.584390 7.387164 7.378711 39 H 13.423851 12.994156 10.615817 9.476104 9.294750 40 H 12.359439 11.379095 9.330620 8.420091 7.826741 41 H 9.896125 8.990418 6.912932 5.949644 5.389252 42 H 4.146575 2.666699 1.086073 2.177739 2.915539 43 H 3.904363 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741272 4.074193 3.658808 2.644539 22 C 3.098166 4.146377 4.664840 4.599384 3.857610 23 C 4.748970 5.607801 6.339705 6.639380 6.124053 24 C 4.809510 5.543584 5.970550 6.148660 5.720027 25 C 6.041091 6.588732 6.823365 7.024962 6.759430 26 C 7.158754 7.707364 8.051285 8.348523 8.088246 27 C 8.344443 8.780560 8.989961 9.289347 9.132102 28 C 8.571647 8.888223 8.870619 9.091421 9.043277 29 C 7.673247 7.947975 7.781591 7.900408 7.884392 30 C 6.366727 6.747252 6.681378 6.777168 6.654824 31 C 9.926559 10.166115 10.062951 10.287626 10.314763 32 H 5.547846 6.175654 6.866475 6.523656 5.705739 33 H 5.512994 6.113594 6.001909 4.919452 3.920818 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715360 2.709101 37 H 5.579819 6.384004 7.202887 7.607918 7.135641 38 H 7.262714 7.902302 8.425688 8.775903 8.434512 39 H 9.230207 9.676632 9.956861 10.306509 10.140676 40 H 8.130372 8.300307 7.946973 7.990601 8.072255 41 H 5.773929 6.113862 5.893111 5.864597 5.763701 42 H 4.309111 5.251085 5.278639 4.281499 2.974917 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295534 7.319427 9.048565 9.453971 10.879274 33 H 5.003077 6.456265 8.792583 8.603286 9.779570 34 H 2.953568 3.063202 4.299891 4.663574 5.987693 35 H 4.923051 5.324880 6.754075 6.299629 6.963318 36 H 1.085130 2.130240 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953929 6.157757 5.889768 4.632821 3.404748 41 H 4.484921 3.744539 4.035302 2.679158 2.147676 42 H 2.758850 4.154231 6.485966 6.219215 7.372959 43 H 3.082864 4.119964 6.095545 6.159746 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228063 13.598489 12.713169 11.340813 33 H 11.050927 12.175541 12.169823 11.034546 9.786441 34 H 6.960846 8.219544 8.620961 7.867517 6.542311 35 H 8.144880 8.962742 8.750826 7.671116 6.703857 36 H 6.255103 7.325346 7.327818 6.258780 4.971111 37 H 2.922566 4.252545 5.282361 5.303581 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736013 9.783805 8.717404 7.449317 43 H 8.518325 9.747068 10.032109 9.150769 7.832852 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458576 4.166973 0.000000 34 H 10.007385 5.504144 6.080842 0.000000 35 H 9.852725 7.880581 6.996256 4.191200 0.000000 36 H 8.645950 6.865243 4.864259 3.963096 5.178130 37 H 6.621984 9.745319 9.770928 5.004971 7.557719 38 H 4.582941 11.781757 11.257405 6.905408 8.589081 39 H 2.675684 14.045639 13.147821 9.024884 9.916965 40 H 2.676306 13.175021 11.220765 8.448653 7.758311 41 H 4.595894 10.705887 8.914656 6.105272 5.945869 42 H 11.092657 5.195692 2.573310 4.785258 6.272272 43 H 11.397070 4.810910 3.530612 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591456 2.279717 0.000000 39 H 8.314096 4.705923 2.453799 0.000000 40 H 6.590601 6.321175 4.956566 4.303187 0.000000 41 H 4.194690 4.776297 4.296265 4.955353 2.475340 42 H 2.491784 7.491348 8.824404 10.690135 8.997631 43 H 3.227622 6.971426 8.519011 10.597363 9.609480 41 42 43 41 H 0.000000 42 H 6.657632 0.000000 43 H 7.235366 1.775805 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): 0.3258594 0.0643688 0.0619615 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 2863.8713308423 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 = 2863.8371828994 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3330 1225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 1 cycles NFock= 1 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 0.000001324 -0.000000268 -0.000000114 2 9 -0.000000248 -0.000001696 -0.000000067 3 9 -0.000001092 0.000001224 0.000000295 4 8 0.000001071 0.000000648 -0.000000131 5 1 0.000001212 0.000000793 -0.000000111 6 7 -0.000000011 0.000002103 0.000000065 7 7 0.000000812 0.000001405 -0.000000133 8 7 0.000000397 0.000001766 -0.000000003 9 7 0.000000073 -0.000000153 -0.000000070 10 7 -0.000000931 -0.000001907 0.000000134 11 6 0.000000634 0.000001706 -0.000000131 12 6 -0.000000180 0.000002042 -0.000000050 13 6 0.000000248 0.000001636 -0.000000046 14 6 0.000000434 0.000000901 0.000000041 15 6 -0.000000379 0.000000249 0.000000028 16 6 0.000000024 -0.000000447 0.000000098 17 6 -0.000000406 -0.000000982 0.000000070 18 6 -0.000001337 -0.000000915 0.000000003 19 6 -0.000001469 -0.000000033 0.000000115 20 6 -0.000001105 0.000000279 0.000000070 21 6 -0.000000014 0.000000565 -0.000000037 22 6 0.000000408 0.000000080 0.000000004 23 6 0.000001197 -0.000000742 -0.000000113 24 6 0.000000491 -0.000000552 -0.000000049 25 6 0.000000165 -0.000000873 -0.000000014 26 6 0.000000587 -0.000001236 -0.000000043 27 6 0.000000332 -0.000001469 -0.000000010 28 6 -0.000000431 -0.000001435 0.000000077 29 6 -0.000000870 -0.000001103 0.000000116 30 6 -0.000000561 -0.000000796 0.000000072 31 6 -0.000000758 -0.000001783 0.000000007 32 1 0.000001010 0.000001465 -0.000000101 33 1 -0.000000703 0.000002342 0.000000072 34 1 0.000000597 -0.000000603 -0.000000036 35 1 -0.000001646 -0.000001343 0.000000091 36 1 -0.000000415 0.000000905 0.000000039 37 1 0.000001643 -0.000001061 -0.000000140 38 1 0.000001231 -0.000001282 -0.000000106 39 1 0.000000710 -0.000001773 -0.000000060 40 1 -0.000001475 -0.000001032 0.000000138 41 1 -0.000000939 -0.000000538 0.000000082 42 1 -0.000000293 0.000001896 0.000000036 43 1 0.000000663 0.000002017 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 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 0.000000467 RMS 0.000000109 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= -1.27D-11 DEPred=-6.35D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 9.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.37163944D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60298 0.39702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00000 -0.00162 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 -3.13890 -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 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.205699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726912 5.241230 7.313454 2 9 0 -1.081497 8.017152 3.886847 3 9 0 3.942223 9.708339 4.065630 4 8 0 3.113877 5.632786 4.849598 5 1 0 3.282240 5.418403 3.910339 6 7 0 5.206595 7.486704 0.927455 7 7 0 4.349713 6.049026 2.434264 8 7 0 4.957413 7.084187 3.062062 9 7 0 2.067087 7.504720 8.473854 10 7 0 -0.540229 9.410981 15.373999 11 6 0 4.523251 6.339412 1.157389 12 6 0 5.457242 7.928562 2.149213 13 6 0 4.960818 7.154169 4.513312 14 6 0 3.562567 6.916587 5.053945 15 6 0 2.450194 8.030541 4.955522 16 6 0 1.092329 7.559617 4.617155 17 6 0 0.152965 8.435560 4.211263 18 6 0 0.395501 9.854151 4.353747 19 6 0 1.685201 10.264592 4.333207 20 6 0 2.693350 9.394640 4.472598 21 6 0 3.119365 7.537984 6.306973 22 6 0 2.338081 6.871794 7.369180 23 6 0 1.066680 5.465534 8.879425 24 6 0 1.345876 6.720254 9.346062 25 6 0 0.942431 7.281842 10.649991 26 6 0 0.409251 6.470512 11.659536 27 6 0 0.024180 7.012953 12.874880 28 6 0 0.174689 8.386435 13.099333 29 6 0 0.712885 9.206865 12.101878 30 6 0 1.092346 8.653136 10.889253 31 6 0 -0.220599 8.953024 14.357334 32 1 0 4.143928 5.700320 0.373427 33 1 0 5.982924 8.833433 2.414350 34 1 0 0.856074 6.508047 4.713148 35 1 0 -0.443299 10.491831 4.628030 36 1 0 3.765212 8.310268 6.711902 37 1 0 0.508569 4.673562 9.356816 38 1 0 0.301029 5.402524 11.506861 39 1 0 -0.386347 6.377540 13.651154 40 1 0 0.830108 10.270079 12.277913 41 1 0 1.509501 9.282292 10.112270 42 1 0 5.360582 8.120264 4.807257 43 1 0 5.603781 6.364146 4.909173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228244 0.000000 3 F 5.950716 5.303757 0.000000 4 O 2.854396 4.920697 4.232126 0.000000 5 H 3.745882 5.079001 4.343183 0.978015 0.000000 6 N 7.611264 6.969899 4.047523 4.816606 4.108358 7 N 5.598046 5.956641 4.027155 2.744883 1.927688 8 N 5.648625 6.165966 2.987295 2.949657 2.510102 9 N 2.566248 5.587200 5.272998 4.211311 5.162847 10 N 9.354097 11.584057 12.167991 11.763939 12.726643 11 C 6.850011 6.455847 4.488332 4.014731 3.157071 12 C 6.914224 6.766265 3.022506 4.249003 3.759400 13 C 4.685966 6.135696 2.785989 2.416378 2.488791 14 C 3.358844 4.913318 2.985763 1.375218 1.905511 15 C 3.723336 3.689863 2.415174 2.490165 2.933934 16 C 3.612152 2.338420 3.611520 2.802386 3.143262 17 C 4.722779 1.343208 3.999956 4.126744 4.357310 18 C 5.640174 2.402933 3.561392 5.045331 5.310907 19 C 5.841042 3.592332 2.339906 4.874566 5.120048 20 C 5.123990 4.060794 1.350450 3.804014 4.058742 21 C 2.868276 4.871740 3.226632 2.398698 3.203593 22 C 1.742231 5.013182 4.640334 2.912953 3.868768 23 C 1.714200 6.004269 7.031554 4.523106 5.440840 24 C 2.542478 6.113683 6.599442 4.952434 5.915354 25 C 3.988983 7.097682 7.631543 6.409300 7.373603 26 C 4.704869 8.064063 8.979578 7.375096 8.331330 27 C 6.080111 9.111293 10.010946 8.709549 9.670602 28 C 6.765952 9.305067 9.876717 9.180389 10.144147 29 C 6.299485 8.492464 8.675331 8.434119 9.383780 30 C 4.982982 7.359603 7.469744 7.048867 7.997773 31 C 8.196735 10.547422 11.127388 10.608476 11.571653 32 H 7.363199 6.709464 5.453188 4.593656 3.651264 33 H 7.417465 7.262274 2.767065 4.940244 4.603706 34 H 3.020724 2.591207 4.492823 2.425361 2.778148 35 H 6.284117 2.660956 4.490318 6.026020 6.335171 36 H 3.733031 5.617601 2.998115 3.325856 4.055231 37 H 2.445800 6.605184 8.070663 5.293652 6.157285 38 H 4.432135 8.173878 9.336501 7.230788 8.160578 39 H 6.776688 9.925383 11.032361 9.501242 10.452844 40 H 7.123161 8.896061 8.800136 9.049859 9.978377 41 H 4.920448 6.860739 6.531577 6.602168 7.519055 42 H 5.270049 6.508315 2.254714 3.352167 3.524772 43 H 4.698044 6.962078 3.828311 2.595777 2.698453 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173432 6.618616 6.149661 0.000000 10 N 15.666252 14.235555 13.682903 7.618656 0.000000 11 C 1.355031 1.320927 2.090685 7.805213 15.400823 12 C 1.323162 2.200120 1.340183 7.188454 14.596649 13 C 3.609621 2.432536 1.452940 4.917566 12.381810 14 C 4.478368 2.869667 2.437475 3.778643 11.382375 15 C 4.911093 3.727106 3.281299 3.577977 10.926706 16 C 5.526879 4.202077 4.193235 3.978353 11.036416 17 C 6.101058 5.144508 5.121484 4.764453 11.226693 18 C 6.363247 5.813707 5.491101 5.028848 11.068782 19 C 5.631698 5.336347 4.736893 4.990760 11.295143 20 C 4.746016 4.253408 3.528993 4.469234 11.370876 21 C 5.770475 4.327659 3.756834 2.409101 9.955485 22 C 7.078299 5.392310 5.045521 1.301667 8.877458 23 C 9.190095 7.256643 7.183283 2.307288 7.767123 24 C 9.293307 7.566144 7.257018 1.377054 6.865379 25 C 10.618511 8.979286 8.586956 2.459694 5.389598 26 C 11.799353 10.040445 9.745714 3.737188 4.831678 27 C 13.031609 11.342215 10.983317 4.876918 3.509229 28 C 13.201675 11.689226 11.194513 5.074805 2.595170 29 C 12.166352 10.800982 10.209801 4.230096 3.509805 30 C 10.840896 9.427548 8.869344 2.846600 4.832450 31 C 14.559059 13.095059 12.565331 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228111 2.128630 7.335998 14.520248 34 H 5.849468 4.196371 4.458588 4.074656 11.136895 35 H 7.392317 6.893772 6.575103 5.478617 10.800624 36 H 6.017946 4.873709 4.030626 2.576240 9.735518 37 H 10.051833 8.035423 8.076339 3.350232 7.729787 38 H 11.846191 9.955995 9.789001 4.091127 5.632957 39 H 13.942875 12.180181 11.882087 5.839032 3.491939 40 H 12.479332 11.273967 10.588506 4.862941 3.493082 41 H 10.062478 8.801851 8.150165 2.480941 5.648340 42 H 3.934206 3.308017 2.069228 4.966884 12.171341 43 H 4.155956 2.792339 2.085202 5.149375 12.511780 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612666 1.517839 0.000000 15 C 4.645783 4.114378 2.695702 1.577325 0.000000 16 C 5.022958 5.027855 3.891064 2.589662 1.476502 17 C 5.728821 5.713533 4.984841 3.826588 2.448514 18 C 6.293522 5.847144 5.306362 4.376056 2.812375 19 C 5.792010 4.945216 4.520711 3.905522 2.442022 20 C 4.865549 3.897000 3.187911 2.689656 1.467347 21 C 5.470438 4.785937 2.599131 1.467189 1.586450 22 C 6.606417 6.172032 3.887733 2.619482 2.679740 23 C 8.505373 8.404718 6.089231 4.792630 4.887779 24 C 8.791764 8.376036 6.050748 4.834722 4.713089 25 C 10.189207 9.647020 7.336386 6.189851 5.938087 26 C 11.279950 10.865282 8.500156 7.333227 7.179341 27 C 12.569602 12.058044 9.711135 8.584666 8.344894 28 C 12.872852 12.166353 9.906829 8.852483 8.463229 29 C 11.938300 11.099482 8.935593 7.939737 7.447978 30 C 10.575141 9.796204 7.606878 6.570267 6.118867 31 C 14.267923 13.502801 11.268884 10.247560 9.817239 32 H 1.080241 3.137399 4.463141 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062006 4.425198 34 H 5.110778 5.455490 4.160088 2.758287 2.217645 35 H 7.345376 6.894293 6.352765 5.386161 3.812808 36 H 5.942349 4.881270 2.756780 2.175370 2.211875 37 H 9.280266 9.329198 7.031036 5.733478 5.866055 38 H 11.216795 10.978751 8.584382 7.387161 7.378715 39 H 13.423850 12.994146 10.615812 9.476101 9.294750 40 H 12.359429 11.379087 9.330631 8.420092 7.826725 41 H 9.896116 8.990412 6.912946 5.949646 5.389233 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904361 3.175885 1.092815 2.119600 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446211 0.000000 19 C 2.783704 2.389137 1.353592 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639096 3.741279 4.074206 3.658820 2.644540 22 C 3.098167 4.146388 4.664858 4.599397 3.857610 23 C 4.748977 5.607821 6.339732 6.639399 6.124055 24 C 4.809509 5.543597 5.970572 6.148673 5.720024 25 C 6.041088 6.588743 6.823386 7.024974 6.759424 26 C 7.158762 7.707390 8.051320 8.348544 8.088245 27 C 8.344447 8.780584 8.989994 9.289366 9.132099 28 C 8.571641 8.888232 8.870638 9.091429 9.043268 29 C 7.673231 7.947969 7.781596 7.900407 7.884377 30 C 6.366710 6.747245 6.681382 6.777167 6.654810 31 C 9.926553 10.166124 10.062970 10.287634 10.314753 32 H 5.547835 6.175622 6.866438 6.523632 5.705732 33 H 5.512974 6.113561 6.001869 4.919416 3.920796 34 H 1.082050 2.112240 3.396721 3.865674 3.430141 35 H 3.310007 2.181164 1.088785 2.160804 3.326643 36 H 3.477893 4.395136 4.393111 3.715375 2.709102 37 H 5.579828 6.384027 7.202915 7.607938 7.135645 38 H 7.262731 7.902340 8.425732 8.775930 8.434515 39 H 9.230218 9.676664 9.956901 10.306532 10.140676 40 H 8.130349 8.300290 7.946967 7.990592 8.072236 41 H 5.773900 6.113839 5.893098 5.864584 5.763681 42 H 4.309112 5.251085 5.278642 4.281505 2.974921 43 H 4.676283 5.872753 6.294030 5.558820 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028401 2.508346 1.400614 27 C 7.279644 5.973842 4.409646 3.779564 2.421903 28 C 7.451653 6.309442 5.209121 4.270232 2.794429 29 C 6.492859 5.521978 4.950448 3.765425 2.422061 30 C 5.133191 4.137142 3.768405 2.486312 1.400061 31 C 8.829836 7.727397 6.620210 5.705432 4.229644 32 H 6.295531 7.319426 9.048567 9.453970 10.879272 33 H 5.003067 6.456257 8.792576 8.603277 9.779560 34 H 2.953563 3.063195 4.299889 4.663564 5.987681 35 H 4.923072 5.324908 6.754114 6.299665 6.963354 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840325 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070744 4.653156 3.404466 40 H 6.953931 6.157758 5.889766 4.632820 3.404748 41 H 4.484925 3.744541 4.035299 2.679157 2.147676 42 H 2.758850 4.154231 6.485964 6.219215 7.372961 43 H 3.082867 4.119969 6.095546 6.159753 7.451667 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454162 3.720396 32 H 11.912903 13.228063 13.598484 12.713161 11.340805 33 H 11.050914 12.175528 12.169811 11.034535 9.786432 34 H 6.960845 8.219540 8.620947 7.867493 6.542286 35 H 8.144933 8.962793 8.750862 7.671135 6.703873 36 H 6.255098 7.325342 7.327819 6.258788 4.971119 37 H 2.922569 4.252547 5.282361 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736008 9.783806 8.717412 7.449326 43 H 8.518325 9.747071 10.032120 9.150788 7.832872 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458562 4.166973 0.000000 34 H 10.007371 5.504143 6.080830 0.000000 35 H 9.852761 7.880538 6.996214 4.191199 0.000000 36 H 8.645951 6.865240 4.864248 3.963092 5.178157 37 H 6.621984 9.745324 9.770923 5.004972 7.557760 38 H 4.582941 11.781762 11.257391 6.905418 8.589144 39 H 2.675684 14.045641 13.147806 9.024887 9.917026 40 H 2.676306 13.175010 11.220755 8.448623 7.758315 41 H 4.595894 10.705876 8.914649 6.105237 5.945865 42 H 11.092657 5.195692 2.573310 4.785258 6.272279 43 H 11.397081 4.810906 3.530619 4.753930 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591447 2.279726 0.000000 39 H 8.314090 4.705927 2.453800 0.000000 40 H 6.590612 6.321171 4.956566 4.303187 0.000000 41 H 4.194706 4.776292 4.296265 4.955353 2.475340 42 H 2.491782 7.491346 8.824391 10.690126 8.997644 43 H 3.227624 6.971427 8.519002 10.597360 9.609506 41 42 43 41 H 0.000000 42 H 6.657649 0.000000 43 H 7.235394 1.775805 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): 0.3258595 0.0643688 0.0619615 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 2863.8714998630 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 = 2863.8373519092 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000012 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 3.11D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3306 1201. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001269 -0.000000308 -0.000000169 2 9 -0.000000189 -0.000001647 0.000000086 3 9 -0.000001294 0.000001061 -0.000000025 4 8 0.000001098 0.000000551 -0.000000025 5 1 0.000001131 0.000000823 -0.000000151 6 7 0.000000018 0.000001838 -0.000000167 7 7 0.000000870 0.000001705 -0.000000176 8 7 0.000000197 0.000001595 0.000000102 9 7 0.000000029 -0.000000097 0.000000302 10 7 -0.000000965 -0.000002047 0.000000003 11 6 0.000000687 0.000001565 -0.000000126 12 6 -0.000000189 0.000002125 0.000000124 13 6 0.000000174 0.000001718 0.000000032 14 6 0.000000545 0.000001014 -0.000000088 15 6 -0.000000063 -0.000000004 0.000000148 16 6 -0.000000123 -0.000000497 -0.000000130 17 6 -0.000000569 -0.000000920 -0.000000013 18 6 -0.000001068 -0.000000663 0.000000168 19 6 -0.000001789 -0.000000384 0.000000228 20 6 -0.000000820 0.000000713 0.000000072 21 6 -0.000000166 0.000000680 -0.000000168 22 6 0.000000513 -0.000000093 -0.000000085 23 6 0.000001231 -0.000000575 -0.000000050 24 6 0.000000482 -0.000000640 -0.000000074 25 6 0.000000215 -0.000000900 -0.000000017 26 6 0.000000652 -0.000001148 -0.000000194 27 6 0.000000308 -0.000001744 -0.000000136 28 6 -0.000000392 -0.000001492 -0.000000048 29 6 -0.000000739 -0.000000985 -0.000000055 30 6 -0.000000503 -0.000000917 0.000000041 31 6 -0.000000899 -0.000001464 0.000000499 32 1 0.000001048 0.000001448 -0.000000123 33 1 -0.000000675 0.000002414 0.000000066 34 1 0.000000594 -0.000000707 -0.000000078 35 1 -0.000001610 -0.000001377 0.000000209 36 1 -0.000000461 0.000000999 0.000000080 37 1 0.000001654 -0.000001036 -0.000000192 38 1 0.000001168 -0.000001248 -0.000000119 39 1 0.000000627 -0.000001772 -0.000000020 40 1 -0.000001461 -0.000001004 0.000000192 41 1 -0.000000920 -0.000000538 0.000000132 42 1 -0.000000312 0.000001918 0.000000027 43 1 0.000000694 0.000002043 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 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 0.000000383 RMS 0.000000094 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= -6.37D-12 DEPred=-2.21D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01877 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.89165884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.24815 0.40346 0.34839 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00700 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.466927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726903 5.241239 7.313447 2 9 0 -1.081508 8.017142 3.886853 3 9 0 3.942205 9.708340 4.065601 4 8 0 3.113883 5.632789 4.849601 5 1 0 3.282246 5.418404 3.910342 6 7 0 5.206613 7.486692 0.927456 7 7 0 4.349723 6.049023 2.434270 8 7 0 4.957419 7.084189 3.062065 9 7 0 2.067086 7.504724 8.473854 10 7 0 -0.540217 9.410974 15.374006 11 6 0 4.523269 6.339401 1.157394 12 6 0 5.457253 7.928558 2.149214 13 6 0 4.960817 7.154180 4.513314 14 6 0 3.562565 6.916593 5.053943 15 6 0 2.450188 8.030539 4.955514 16 6 0 1.092324 7.559612 4.617148 17 6 0 0.152955 8.435553 4.211265 18 6 0 0.395486 9.854145 4.353756 19 6 0 1.685185 10.264587 4.333208 20 6 0 2.693339 9.394640 4.472587 21 6 0 3.119357 7.537993 6.306970 22 6 0 2.338076 6.871801 7.369177 23 6 0 1.066673 5.465540 8.879419 24 6 0 1.345874 6.720258 9.346060 25 6 0 0.942433 7.281843 10.649991 26 6 0 0.409234 6.470515 11.659527 27 6 0 0.024166 7.012955 12.874873 28 6 0 0.174696 8.386432 13.099337 29 6 0 0.712911 9.206860 12.101890 30 6 0 1.092369 8.653134 10.889263 31 6 0 -0.220590 8.953020 14.357340 32 1 0 4.143951 5.700304 0.373434 33 1 0 5.982933 8.833431 2.414347 34 1 0 0.856074 6.508040 4.713136 35 1 0 -0.443313 10.491821 4.628050 36 1 0 3.765199 8.310281 6.711897 37 1 0 0.508561 4.673568 9.356809 38 1 0 0.300994 5.402530 11.506845 39 1 0 -0.386376 6.377543 13.651140 40 1 0 0.830150 10.270072 12.277933 41 1 0 1.509537 9.282288 10.112286 42 1 0 5.360574 8.120280 4.807255 43 1 0 5.603784 6.364164 4.909183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228227 0.000000 3 F 5.950719 5.303752 0.000000 4 O 2.854393 4.920704 4.232126 0.000000 5 H 3.745878 5.079009 4.343178 0.978015 0.000000 6 N 7.611264 6.969926 4.047517 4.816607 4.108359 7 N 5.598043 5.956657 4.027146 2.744883 1.927688 8 N 5.648624 6.165980 2.987292 2.949657 2.510103 9 N 2.566248 5.587199 5.273015 4.211309 5.162845 10 N 9.354097 11.584061 12.168014 11.763938 12.726642 11 C 6.850009 6.455872 4.488323 4.014731 3.157071 12 C 6.914225 6.766286 3.022505 4.249004 3.759402 13 C 4.685967 6.135702 2.785992 2.416379 2.488794 14 C 3.358843 4.913321 2.985765 1.375218 1.905511 15 C 3.723331 3.689863 2.415175 2.490164 2.933931 16 C 3.612143 2.338420 3.611517 2.802389 3.143263 17 C 4.722763 1.343208 3.999953 4.126749 4.357316 18 C 5.640155 2.402934 3.561391 5.045334 5.310913 19 C 5.841027 3.592329 2.339906 4.874566 5.120049 20 C 5.123985 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871737 3.226642 2.398699 3.203593 22 C 1.742231 5.013176 4.640344 2.912951 3.868766 23 C 1.714200 6.004255 7.031563 4.523104 5.440837 24 C 2.542478 6.113676 6.599456 4.952432 5.915352 25 C 3.988983 7.097679 7.631560 6.409298 7.373601 26 C 4.704868 8.064046 8.979595 7.375094 8.331327 27 C 6.080111 9.111280 10.010965 8.709546 9.670599 28 C 6.765952 9.305068 9.876738 9.180388 10.144145 29 C 6.299485 8.492479 8.675354 8.434118 9.383780 30 C 4.982983 7.359618 7.469765 7.048866 7.997773 31 C 8.196735 10.547424 11.127411 10.608475 11.571652 32 H 7.363196 6.709491 5.453178 4.593656 3.651264 33 H 7.417468 7.262295 2.767070 4.940246 4.603708 34 H 3.020720 2.591207 4.492819 2.425363 2.778145 35 H 6.284091 2.660959 4.490318 6.026020 6.335175 36 H 3.733033 5.617595 2.998130 3.325857 4.055232 37 H 2.445799 6.605167 8.070671 5.293650 6.157281 38 H 4.432134 8.173848 9.336516 7.230785 8.160574 39 H 6.776687 9.925362 11.032379 9.501240 10.452841 40 H 7.123162 8.896086 8.800161 9.049858 9.978377 41 H 4.920450 6.860767 6.531600 6.602168 7.519056 42 H 5.270051 6.508317 2.254718 3.352167 3.524774 43 H 4.698048 6.962084 3.828314 2.595779 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618615 6.149661 0.000000 10 N 15.666261 14.235555 13.682903 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400828 12 C 1.323162 2.200120 1.340183 7.188459 14.596656 13 C 3.609621 2.432537 1.452941 4.917563 12.381806 14 C 4.478370 2.869666 2.437475 3.778643 11.382375 15 C 4.911099 3.727105 3.281301 3.577983 10.926715 16 C 5.526891 4.202081 4.193241 3.978360 11.036428 17 C 6.101082 5.144522 5.121496 4.764452 11.226697 18 C 6.363278 5.813723 5.491116 5.028840 11.068779 19 C 5.631722 5.336357 4.736903 4.990755 11.295145 20 C 4.746026 4.253410 3.528996 4.469240 11.370888 21 C 5.770480 4.327659 3.756836 2.409101 9.955486 22 C 7.078302 5.392309 5.045521 1.301667 8.877459 23 C 9.190097 7.256640 7.183282 2.307288 7.767124 24 C 9.293311 7.566143 7.257017 1.377054 6.865379 25 C 10.618516 8.979285 8.586956 2.459694 5.389598 26 C 11.799357 10.040443 9.745715 3.737189 4.831678 27 C 13.031614 11.342214 10.983318 4.876919 3.509230 28 C 13.201683 11.689226 11.194513 5.074806 2.595170 29 C 12.166360 10.800982 10.209800 4.230096 3.509806 30 C 10.840904 9.427548 8.869342 2.846599 4.832451 31 C 14.559067 13.095059 12.565332 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147064 33 H 2.151098 3.228110 2.128630 7.336003 14.520256 34 H 5.849472 4.196369 4.458589 4.074669 11.136912 35 H 7.392351 6.893788 6.575117 5.478600 10.800611 36 H 6.017951 4.873711 4.030629 2.576237 9.735516 37 H 10.051833 8.035419 8.076338 3.350232 7.729788 38 H 11.846194 9.955993 9.789003 4.091129 5.632956 39 H 13.942880 12.180179 11.882088 5.839034 3.491939 40 H 12.479341 11.273968 10.588504 4.862939 3.493082 41 H 10.062487 8.801852 8.150163 2.480939 5.648341 42 H 3.934206 3.308017 2.069228 4.966882 12.171338 43 H 4.155955 2.792343 2.085203 5.149367 12.511768 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612668 1.517839 0.000000 15 C 4.645786 4.114385 2.695701 1.577323 0.000000 16 C 5.022967 5.027865 3.891066 2.589663 1.476503 17 C 5.728842 5.713553 4.984846 3.826590 2.448515 18 C 6.293548 5.847168 5.306365 4.376056 2.812375 19 C 5.792028 4.945236 4.520711 3.905518 2.442020 20 C 4.865556 3.897010 3.187911 2.689655 1.467348 21 C 5.470440 4.785941 2.599131 1.467190 1.586450 22 C 6.606418 6.172035 3.887732 2.619482 2.679741 23 C 8.505372 8.404720 6.089231 4.792630 4.887777 24 C 8.791766 8.376039 6.050746 4.834722 4.713093 25 C 10.189209 9.647023 7.336383 6.189851 5.938093 26 C 11.279951 10.865287 8.500157 7.333228 7.179343 27 C 12.569603 12.058049 9.711135 8.584667 8.344898 28 C 12.872857 12.166358 9.906825 8.852483 8.463237 29 C 11.938306 11.099487 8.935585 7.939736 7.447990 30 C 10.575146 9.796208 7.606870 6.570267 6.118879 31 C 14.267928 13.502806 11.268879 10.247561 9.817248 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062009 4.425206 34 H 5.110778 5.455494 4.160089 2.758289 2.217646 35 H 7.345405 6.894318 6.352765 5.386158 3.812806 36 H 5.942352 4.881275 2.756780 2.175371 2.211875 37 H 9.280263 9.329198 7.031035 5.733477 5.866053 38 H 11.216794 10.978756 8.584387 7.387163 7.378713 39 H 13.423851 12.994152 10.615814 9.476103 9.294752 40 H 12.359437 11.379092 9.330621 8.420091 7.826739 41 H 9.896123 8.990416 6.912934 5.949645 5.389249 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904362 3.175883 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741275 4.074197 3.658811 2.644539 22 C 3.098168 4.146381 4.664847 4.599388 3.857611 23 C 4.748974 5.607809 6.339714 6.639386 6.124054 24 C 4.809513 5.543592 5.970560 6.148665 5.720028 25 C 6.041094 6.588741 6.823376 7.024969 6.759431 26 C 7.158761 7.707377 8.051300 8.348532 8.088248 27 C 8.344449 8.780574 8.989977 9.289357 9.132104 28 C 8.571651 8.888234 8.870633 9.091428 9.043277 29 C 7.673248 7.947982 7.781601 7.900413 7.884391 30 C 6.366727 6.747258 6.681386 6.777173 6.654823 31 C 9.926564 10.166127 10.062966 10.287634 10.314764 32 H 5.547843 6.175645 6.866465 6.523650 5.705738 33 H 5.512985 6.113581 6.001894 4.919438 3.920809 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395129 4.393098 3.715364 2.709101 37 H 5.579822 6.384012 7.202896 7.607924 7.135643 38 H 7.262722 7.902318 8.425704 8.775913 8.434515 39 H 9.230215 9.676648 9.956879 10.306520 10.140678 40 H 8.130372 8.300312 7.946981 7.990605 8.072253 41 H 5.773926 6.113863 5.893115 5.864598 5.763698 42 H 4.309112 5.251085 5.278640 4.281501 2.974918 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028400 2.508346 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768406 2.486312 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295533 7.319427 9.048565 9.453971 10.879275 33 H 5.003073 6.456262 8.792580 8.603282 9.779566 34 H 2.953567 3.063202 4.299892 4.663575 5.987694 35 H 4.923057 5.324889 6.754087 6.299643 6.963334 36 H 1.085130 2.130240 4.480261 3.914092 4.953208 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288249 4.840326 2.737445 2.738097 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953929 6.157757 5.889768 4.632820 3.404748 41 H 4.484922 3.744539 4.035301 2.679157 2.147676 42 H 2.758850 4.154231 6.485965 6.219214 7.372958 43 H 3.082865 4.119965 6.095545 6.159747 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912903 13.228064 13.598489 12.713168 11.340812 33 H 11.050921 12.175535 12.169817 11.034540 9.786436 34 H 6.960850 8.219548 8.620963 7.867516 6.542309 35 H 8.144901 8.962764 8.750846 7.671132 6.703870 36 H 6.255101 7.325343 7.327817 6.258781 4.971112 37 H 2.922567 4.252546 5.282362 5.303580 4.304206 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736010 9.783803 8.717404 7.449318 43 H 8.518322 9.747066 10.032108 9.150770 7.832855 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458570 4.166973 0.000000 34 H 10.007388 5.504142 6.080836 0.000000 35 H 9.852746 7.880569 6.996240 4.191200 0.000000 36 H 8.645948 6.865242 4.864255 3.963096 5.178138 37 H 6.621985 9.745321 9.770926 5.004973 7.557731 38 H 4.582941 11.781759 11.257399 6.905415 8.589103 39 H 2.675684 14.045640 13.147814 9.024890 9.916990 40 H 2.676306 13.175020 11.220760 8.448651 7.758324 41 H 4.595894 10.705886 8.914652 6.105267 5.945876 42 H 11.092654 5.195692 2.573310 4.785258 6.272274 43 H 11.397069 4.810909 3.530615 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591453 2.279720 0.000000 39 H 8.314093 4.705925 2.453799 0.000000 40 H 6.590603 6.321174 4.956566 4.303187 0.000000 41 H 4.194693 4.776295 4.296265 4.955353 2.475340 42 H 2.491784 7.491348 8.824399 10.690130 8.997632 43 H 3.227623 6.971426 8.519006 10.597359 9.609484 41 42 43 41 H 0.000000 42 H 6.657635 0.000000 43 H 7.235371 1.775805 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): 0.3258593 0.0643688 0.0619615 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 2863.8712600015 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 = 2863.8371120576 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 4.66D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2851 1453. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1700 218. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001338 -0.000000250 -0.000000123 2 9 -0.000000261 -0.000001656 0.000000035 3 9 -0.000001254 0.000001152 0.000000096 4 8 0.000001106 0.000000588 -0.000000112 5 1 0.000001189 0.000000810 -0.000000093 6 7 0.000000032 0.000002043 0.000000046 7 7 0.000000838 0.000001460 -0.000000058 8 7 0.000000325 0.000001801 -0.000000042 9 7 0.000000070 -0.000000151 -0.000000078 10 7 -0.000001015 -0.000001960 0.000000101 11 6 0.000000676 0.000001632 -0.000000133 12 6 -0.000000210 0.000002053 -0.000000035 13 6 0.000000306 0.000001701 -0.000000093 14 6 0.000000370 0.000000840 0.000000004 15 6 -0.000000333 0.000000337 -0.000000121 16 6 0.000000056 -0.000000468 0.000000001 17 6 -0.000000479 -0.000001045 0.000000095 18 6 -0.000001339 -0.000000968 0.000000139 19 6 -0.000001335 0.000000048 0.000000117 20 6 -0.000001020 0.000000277 0.000000171 21 6 -0.000000045 0.000000610 0.000000050 22 6 0.000000429 0.000000058 0.000000006 23 6 0.000001209 -0.000000745 -0.000000127 24 6 0.000000519 -0.000000560 -0.000000041 25 6 0.000000187 -0.000000853 -0.000000006 26 6 0.000000649 -0.000001229 -0.000000040 27 6 0.000000345 -0.000001486 0.000000006 28 6 -0.000000441 -0.000001477 0.000000029 29 6 -0.000000895 -0.000001078 0.000000081 30 6 -0.000000574 -0.000000802 0.000000068 31 6 -0.000000723 -0.000001712 0.000000092 32 1 0.000001022 0.000001443 -0.000000103 33 1 -0.000000722 0.000002347 0.000000059 34 1 0.000000605 -0.000000586 -0.000000046 35 1 -0.000001674 -0.000001321 0.000000132 36 1 -0.000000442 0.000000913 0.000000038 37 1 0.000001632 -0.000001063 -0.000000140 38 1 0.000001258 -0.000001292 -0.000000105 39 1 0.000000725 -0.000001773 -0.000000052 40 1 -0.000001515 -0.000001024 0.000000138 41 1 -0.000000959 -0.000000533 0.000000082 42 1 -0.000000314 0.000001896 0.000000027 43 1 0.000000666 0.000002023 -0.000000066 ------------------------------------------------------------------- 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 0.000000134 RMS 0.000000036 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= 1.36D-12 DEPred=-4.47D-11 R=-3.05D-02 Trust test=-3.05D-02 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.08872637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79538 0.20462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 -0.00000 0.00000 0.00000 2.73294 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 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 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.254656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241235 7.313451 2 9 0 -1.081509 8.017152 3.886876 3 9 0 3.942208 9.708336 4.065595 4 8 0 3.113883 5.632787 4.849600 5 1 0 3.282239 5.418405 3.910340 6 7 0 5.206611 7.486689 0.927450 7 7 0 4.349711 6.049027 2.434264 8 7 0 4.957416 7.084187 3.062059 9 7 0 2.067092 7.504722 8.473854 10 7 0 -0.540242 9.410978 15.373995 11 6 0 4.523257 6.339404 1.157388 12 6 0 5.457256 7.928552 2.149208 13 6 0 4.960818 7.154176 4.513309 14 6 0 3.562568 6.916591 5.053942 15 6 0 2.450193 8.030540 4.955517 16 6 0 1.092326 7.559616 4.617158 17 6 0 0.152956 8.435559 4.211282 18 6 0 0.395492 9.854151 4.353773 19 6 0 1.685192 10.264589 4.333218 20 6 0 2.693344 9.394640 4.472590 21 6 0 3.119365 7.537990 6.306970 22 6 0 2.338085 6.871798 7.369178 23 6 0 1.066685 5.465537 8.879422 24 6 0 1.345881 6.720256 9.346061 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409243 6.470513 11.659529 27 6 0 0.024169 7.012954 12.874872 28 6 0 0.174685 8.386434 13.099331 29 6 0 0.712894 9.206863 12.101881 30 6 0 1.092358 8.653136 10.889256 31 6 0 -0.220608 8.953023 14.357331 32 1 0 4.143932 5.700311 0.373428 33 1 0 5.982945 8.833420 2.414341 34 1 0 0.856074 6.508044 4.713145 35 1 0 -0.443304 10.491828 4.628073 36 1 0 3.765209 8.310276 6.711897 37 1 0 0.508573 4.673564 9.356812 38 1 0 0.301014 5.402527 11.506850 39 1 0 -0.386368 6.377541 13.651141 40 1 0 0.830122 10.270077 12.277920 41 1 0 1.509521 9.282291 10.112277 42 1 0 5.360577 8.120275 4.807249 43 1 0 5.603785 6.364159 4.909175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228230 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745876 5.079009 4.343175 0.978015 0.000000 6 N 7.611264 6.969938 4.047515 4.816609 4.108361 7 N 5.598039 5.956656 4.027139 2.744882 1.927687 8 N 5.648622 6.165984 2.987288 2.949657 2.510104 9 N 2.566248 5.587185 5.273018 4.211309 5.162844 10 N 9.354097 11.584024 12.168019 11.763938 12.726641 11 C 6.850008 6.455876 4.488317 4.014732 3.157072 12 C 6.914226 6.766298 3.022506 4.249006 3.759404 13 C 4.685965 6.135704 2.785991 2.416379 2.488795 14 C 3.358842 4.913321 2.985766 1.375218 1.905510 15 C 3.723332 3.689864 2.415175 2.490164 2.933929 16 C 3.612145 2.338420 3.611516 2.802390 3.143262 17 C 4.722765 1.343208 3.999952 4.126750 4.357315 18 C 5.640158 2.402934 3.561391 5.045335 5.310911 19 C 5.841029 3.592329 2.339906 4.874566 5.120047 20 C 5.123987 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871735 3.226645 2.398699 3.203593 22 C 1.742231 5.013171 4.640347 2.912951 3.868765 23 C 1.714200 6.004248 7.031565 4.523102 5.440835 24 C 2.542478 6.113662 6.599459 4.952431 5.915350 25 C 3.988983 7.097657 7.631563 6.409297 7.373599 26 C 4.704868 8.064029 8.979597 7.375092 8.331325 27 C 6.080110 9.111258 10.010968 8.709545 9.670597 28 C 6.765952 9.305037 9.876742 9.180387 10.144143 29 C 6.299485 8.492444 8.675358 8.434118 9.383778 30 C 4.982983 7.359586 7.469769 7.048866 7.997771 31 C 8.196735 10.547390 11.127415 10.608475 11.571650 32 H 7.363195 6.709493 5.453169 4.593656 3.651264 33 H 7.417469 7.262311 2.767078 4.940248 4.603710 34 H 3.020722 2.591208 4.492818 2.425365 2.778145 35 H 6.284095 2.660958 4.490318 6.026021 6.335174 36 H 3.733032 5.617593 2.998135 3.325857 4.055232 37 H 2.445799 6.605161 8.070673 5.293648 6.157278 38 H 4.432134 8.173839 9.336518 7.230784 8.160572 39 H 6.776687 9.925343 11.032382 9.501239 10.452839 40 H 7.123162 8.896045 8.800165 9.049859 9.978376 41 H 4.920450 6.860731 6.531604 6.602168 7.519054 42 H 5.270049 6.508317 2.254719 3.352167 3.524774 43 H 4.698044 6.962086 3.828314 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149662 0.000000 10 N 15.666264 14.235553 13.682907 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188462 14.596662 13 C 3.609621 2.432537 1.452941 4.917565 12.381813 14 C 4.478372 2.869664 2.437475 3.778643 11.382377 15 C 4.911103 3.727100 3.281301 3.577980 10.926710 16 C 5.526898 4.202078 4.193243 3.978352 11.036411 17 C 6.101092 5.144519 5.121499 4.764440 11.226670 18 C 6.363287 5.813719 5.491118 5.028829 11.068752 19 C 5.631729 5.336352 4.736903 4.990749 11.295129 20 C 4.746030 4.253405 3.528996 4.469238 11.370882 21 C 5.770482 4.327657 3.756836 2.409101 9.955488 22 C 7.078304 5.392306 5.045521 1.301667 8.877459 23 C 9.190098 7.256637 7.183281 2.307288 7.767123 24 C 9.293312 7.566140 7.257018 1.377054 6.865379 25 C 10.618518 8.979282 8.586957 2.459695 5.389598 26 C 11.799358 10.040441 9.745715 3.737189 4.831678 27 C 13.031616 11.342212 10.983319 4.876919 3.509230 28 C 13.201685 11.689224 11.194516 5.074806 2.595170 29 C 12.166363 10.800981 10.209804 4.230097 3.509806 30 C 10.840906 9.427546 8.869346 2.846600 4.832451 31 C 14.559070 13.095057 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147059 33 H 2.151098 3.228110 2.128630 7.336009 14.520267 34 H 5.849479 4.196367 4.458591 4.074661 11.136895 35 H 7.392361 6.893785 6.575119 5.478588 10.800577 36 H 6.017953 4.873709 4.030629 2.576239 9.735522 37 H 10.051834 8.035416 8.076337 3.350232 7.729786 38 H 11.846194 9.955990 9.789002 4.091128 5.632956 39 H 13.942881 12.180177 11.882089 5.839034 3.491939 40 H 12.479345 11.273966 10.588509 4.862941 3.493083 41 H 10.062490 8.801850 8.150167 2.480941 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171347 43 H 4.155954 2.792346 2.085203 5.149370 12.511779 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612670 1.517839 0.000000 15 C 4.645785 4.114390 2.695700 1.577322 0.000000 16 C 5.022968 5.027873 3.891067 2.589663 1.476503 17 C 5.728845 5.713563 4.984847 3.826590 2.448515 18 C 6.293549 5.847178 5.306366 4.376055 2.812374 19 C 5.792028 4.945244 4.520711 3.905518 2.442020 20 C 4.865553 3.897016 3.187910 2.689655 1.467348 21 C 5.470440 4.785944 2.599131 1.467190 1.586450 22 C 6.606417 6.172037 3.887731 2.619482 2.679741 23 C 8.505371 8.404721 6.089230 4.792629 4.887777 24 C 8.791764 8.376042 6.050747 4.834722 4.713090 25 C 10.189208 9.647027 7.336385 6.189851 5.938089 26 C 11.279949 10.865289 8.500158 7.333227 7.179341 27 C 12.569602 12.058052 9.711137 8.584667 8.344894 28 C 12.872855 12.166364 9.906831 8.852484 8.463232 29 C 11.938304 11.099493 8.935592 7.939738 7.447984 30 C 10.575144 9.796214 7.606876 6.570268 6.118873 31 C 14.267927 13.502813 11.268886 10.247562 9.817243 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875807 4.062013 4.425215 34 H 5.110780 5.455501 4.160090 2.758289 2.217646 35 H 7.345407 6.894329 6.352765 5.386158 3.812806 36 H 5.942352 4.881278 2.756780 2.175371 2.211875 37 H 9.280262 9.329200 7.031034 5.733476 5.866052 38 H 11.216793 10.978757 8.584385 7.387162 7.378712 39 H 13.423849 12.994154 10.615816 9.476102 9.294749 40 H 12.359435 11.379100 9.330630 8.420094 7.826732 41 H 9.896122 8.990422 6.912942 5.949647 5.389241 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904364 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741273 4.074195 3.658810 2.644540 22 C 3.098165 4.146377 4.664843 4.599386 3.857611 23 C 4.748970 5.607804 6.339711 6.639384 6.124054 24 C 4.809505 5.543581 5.970550 6.148660 5.720026 25 C 6.041083 6.588725 6.823361 7.024960 6.759427 26 C 7.158752 7.707364 8.051289 8.348526 8.088245 27 C 8.344438 8.780557 8.989961 9.289348 9.132101 28 C 8.571637 8.888211 8.870610 9.091415 9.043272 29 C 7.673231 7.947955 7.781574 7.900397 7.884384 30 C 6.366711 6.747233 6.681362 6.777158 6.654817 31 C 9.926548 10.166102 10.062941 10.287620 10.314758 32 H 5.547842 6.175645 6.866464 6.523647 5.705734 33 H 5.512996 6.113596 6.001909 4.919452 3.920820 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395128 4.393096 3.715363 2.709102 37 H 5.579820 6.384008 7.202893 7.607923 7.135643 38 H 7.262718 7.902311 8.425698 8.775910 8.434514 39 H 9.230206 9.676634 9.956866 10.306512 10.140676 40 H 8.130352 8.300280 7.946948 7.990585 8.072246 41 H 5.773907 6.113834 5.893085 5.864580 5.763691 42 H 4.309111 5.251085 5.278639 4.281500 2.974917 43 H 4.676287 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028399 2.508345 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270232 2.794429 29 C 6.492860 5.521979 4.950448 3.765426 2.422061 30 C 5.133191 4.137143 3.768406 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295532 7.319425 9.048563 9.453968 10.879271 33 H 5.003078 6.456266 8.792583 8.603287 9.779572 34 H 2.953566 3.063198 4.299888 4.663566 5.987683 35 H 4.923055 5.324885 6.754084 6.299631 6.963316 36 H 1.085130 2.130240 4.480261 3.914094 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288248 4.840325 2.737445 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953932 6.157759 5.889767 4.632821 3.404748 41 H 4.484924 3.744541 4.035300 2.679158 2.147676 42 H 2.758849 4.154231 6.485965 6.219216 7.372962 43 H 3.082865 4.119965 6.095544 6.159749 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598484 12.713164 11.340808 33 H 11.050926 12.175541 12.169826 11.034551 9.786446 34 H 6.960841 8.219537 8.620948 7.867499 6.542293 35 H 8.144887 8.962745 8.750818 7.671098 6.703840 36 H 6.255101 7.325346 7.327822 6.258787 4.971118 37 H 2.922567 4.252545 5.282360 5.303579 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736013 9.783810 8.717413 7.449325 43 H 8.518325 9.747071 10.032117 9.150782 7.832864 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458580 4.166973 0.000000 34 H 10.007371 5.504143 6.080845 0.000000 35 H 9.852715 7.880569 6.996256 4.191200 0.000000 36 H 8.645954 6.865242 4.864259 3.963095 5.178135 37 H 6.621983 9.745318 9.770929 5.004969 7.557728 38 H 4.582941 11.781756 11.257401 6.905410 8.589097 39 H 2.675684 14.045637 13.147820 9.024880 9.916974 40 H 2.676306 13.175014 11.220772 8.448631 7.758282 41 H 4.595894 10.705881 8.914663 6.105249 5.945840 42 H 11.092662 5.195692 2.573310 4.785258 6.272272 43 H 11.397080 4.810911 3.530610 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591452 2.279722 0.000000 39 H 8.314094 4.705924 2.453799 0.000000 40 H 6.590611 6.321172 4.956566 4.303187 0.000000 41 H 4.194702 4.776294 4.296265 4.955353 2.475340 42 H 2.491783 7.491347 8.824398 10.690132 8.997643 43 H 3.227622 6.971425 8.519005 10.597362 9.609498 41 42 43 41 H 0.000000 42 H 6.657645 0.000000 43 H 7.235383 1.775805 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): 0.3258598 0.0643689 0.0619615 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 2863.8716032575 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 = 2863.8374553061 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000005 -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 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2911 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001288 -0.000000280 -0.000000079 2 9 -0.000000211 -0.000001657 0.000000026 3 9 -0.000001106 0.000001190 0.000000118 4 8 0.000001044 0.000000694 -0.000000094 5 1 0.000001223 0.000000748 -0.000000154 6 7 0.000000003 0.000001985 -0.000000016 7 7 0.000000900 0.000001441 -0.000000148 8 7 0.000000325 0.000001737 0.000000058 9 7 0.000000079 -0.000000130 0.000000055 10 7 -0.000000980 -0.000001941 0.000000195 11 6 0.000000710 0.000001612 -0.000000098 12 6 -0.000000285 0.000002165 -0.000000055 13 6 0.000000201 0.000001668 -0.000000016 14 6 0.000000501 0.000001018 0.000000031 15 6 -0.000000321 0.000000046 0.000000059 16 6 0.000000026 -0.000000482 -0.000000002 17 6 -0.000000533 -0.000000907 0.000000014 18 6 -0.000001271 -0.000000853 0.000000097 19 6 -0.000001586 -0.000000178 0.000000165 20 6 -0.000001050 0.000000469 0.000000083 21 6 0.000000019 0.000000604 -0.000000060 22 6 0.000000390 0.000000068 -0.000000089 23 6 0.000001160 -0.000000706 -0.000000125 24 6 0.000000495 -0.000000606 -0.000000037 25 6 0.000000177 -0.000000899 -0.000000030 26 6 0.000000591 -0.000001225 -0.000000032 27 6 0.000000343 -0.000001429 -0.000000025 28 6 -0.000000435 -0.000001371 0.000000160 29 6 -0.000000916 -0.000001151 0.000000180 30 6 -0.000000562 -0.000000779 0.000000096 31 6 -0.000000689 -0.000001813 -0.000000210 32 1 0.000001053 0.000001442 -0.000000100 33 1 -0.000000718 0.000002388 0.000000060 34 1 0.000000595 -0.000000636 -0.000000048 35 1 -0.000001615 -0.000001367 0.000000152 36 1 -0.000000420 0.000000918 0.000000038 37 1 0.000001659 -0.000001052 -0.000000149 38 1 0.000001217 -0.000001277 -0.000000112 39 1 0.000000696 -0.000001780 -0.000000073 40 1 -0.000001450 -0.000001046 0.000000142 41 1 -0.000000915 -0.000000532 0.000000087 42 1 -0.000000294 0.000001881 0.000000018 43 1 0.000000659 0.000002024 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000220 RMS 0.000000056 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= 9.09D-12 DEPred=-4.25D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.51594109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 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2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00001 0.00001 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-0.00700 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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000414 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-5.233688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726842 5.241268 7.313429 2 9 0 -1.081506 8.017071 3.886746 3 9 0 3.942174 9.708355 4.065604 4 8 0 3.113896 5.632796 4.849618 5 1 0 3.282278 5.418400 3.910365 6 7 0 5.206631 7.486703 0.927482 7 7 0 4.349773 6.049019 2.434298 8 7 0 4.957435 7.084205 3.062092 9 7 0 2.067065 7.504735 8.473855 10 7 0 -0.540115 9.410948 15.374064 11 6 0 4.523319 6.339394 1.157422 12 6 0 5.457249 7.928584 2.149238 13 6 0 4.960814 7.154208 4.513341 14 6 0 3.562558 6.916610 5.053952 15 6 0 2.450163 8.030535 4.955491 16 6 0 1.092315 7.559583 4.617098 17 6 0 0.152941 8.435505 4.211185 18 6 0 0.395446 9.854102 4.353669 19 6 0 1.685139 10.264566 4.333149 20 6 0 2.693302 9.394636 4.472559 21 6 0 3.119318 7.538016 6.306964 22 6 0 2.338038 6.871820 7.369170 23 6 0 1.066625 5.465563 8.879407 24 6 0 1.345848 6.720271 9.346060 25 6 0 0.942431 7.281848 10.650002 26 6 0 0.409163 6.470530 11.659510 27 6 0 0.024122 7.012962 12.874867 28 6 0 0.174747 8.386422 13.099372 29 6 0 0.713029 9.206840 12.101953 30 6 0 1.092460 8.653122 10.889314 31 6 0 -0.220511 8.953002 14.357387 32 1 0 4.144025 5.700280 0.373463 33 1 0 5.982900 8.833475 2.414369 34 1 0 0.856079 6.508008 4.713089 35 1 0 -0.443371 10.491766 4.627937 36 1 0 3.765138 8.310321 6.711893 37 1 0 0.508510 4.673590 9.356793 38 1 0 0.300845 5.402557 11.506796 39 1 0 -0.386474 6.377557 13.651112 40 1 0 0.830341 10.270039 12.278026 41 1 0 1.509679 9.282269 10.112359 42 1 0 5.360556 8.120315 4.807279 43 1 0 5.603784 6.364202 4.909224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228199 0.000000 3 F 5.950708 5.303753 0.000000 4 O 2.854396 4.920701 4.232128 0.000000 5 H 3.745878 5.079002 4.343187 0.978016 0.000000 6 N 7.611257 6.969878 4.047517 4.816603 4.108357 7 N 5.598048 5.956646 4.027162 2.744887 1.927693 8 N 5.648630 6.165964 2.987298 2.949657 2.510105 9 N 2.566248 5.587268 5.273012 4.211307 5.162846 10 N 9.354099 11.584234 12.168017 11.763936 12.726646 11 C 6.850006 6.455841 4.488335 4.014731 3.157072 12 C 6.914222 6.766246 3.022498 4.249000 3.759400 13 C 4.685980 6.135698 2.785993 2.416378 2.488793 14 C 3.358848 4.913321 2.985763 1.375219 1.905513 15 C 3.723316 3.689863 2.415176 2.490162 2.933931 16 C 3.612120 2.338420 3.611518 2.802385 3.143258 17 C 4.722736 1.343208 3.999953 4.126746 4.357311 18 C 5.640127 2.402933 3.561391 5.045331 5.310910 19 C 5.841004 3.592330 2.339906 4.874565 5.120051 20 C 5.123969 4.060793 1.350449 3.804013 4.058744 21 C 2.868277 4.871742 3.226633 2.398697 3.203593 22 C 1.742231 5.013198 4.640337 2.912950 3.868765 23 C 1.714200 6.004275 7.031555 4.523105 5.440838 24 C 2.542478 6.113742 6.599452 4.952432 5.915353 25 C 3.988983 7.097781 7.631559 6.409297 7.373603 26 C 4.704868 8.064102 8.979593 7.375093 8.331327 27 C 6.080111 9.111365 10.010964 8.709545 9.670600 28 C 6.765954 9.305217 9.876739 9.180386 10.144149 29 C 6.299487 8.492675 8.675356 8.434116 9.383785 30 C 4.982985 7.359799 7.469766 7.048865 7.997778 31 C 8.196737 10.547587 11.127412 10.608473 11.571655 32 H 7.363192 6.709460 5.453193 4.593657 3.651266 33 H 7.417464 7.262248 2.767048 4.940240 4.603705 34 H 3.020700 2.591207 4.492821 2.425360 2.778137 35 H 6.284062 2.660958 4.490318 6.026018 6.335172 36 H 3.733040 5.617599 2.998114 3.325857 4.055233 37 H 2.445798 6.605182 8.070662 5.293651 6.157281 38 H 4.432134 8.173845 9.336515 7.230787 8.160573 39 H 6.776687 9.925418 11.032378 9.501239 10.452840 40 H 7.123165 8.896325 8.800163 9.049856 9.978384 41 H 4.920453 6.860993 6.531602 6.602167 7.519063 42 H 5.270064 6.508318 2.254719 3.352167 3.524774 43 H 4.698070 6.962080 3.828316 2.595776 2.698454 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173429 6.618619 6.149656 0.000000 10 N 15.666255 14.235558 13.682889 7.618656 0.000000 11 C 1.355030 1.320927 2.090686 7.805216 15.400835 12 C 1.323162 2.200120 1.340183 7.188447 14.596636 13 C 3.609621 2.432536 1.452941 4.917553 12.381777 14 C 4.478363 2.869670 2.437474 3.778641 11.382371 15 C 4.911082 3.727109 3.281297 3.578005 10.926755 16 C 5.526859 4.202077 4.193230 3.978408 11.036517 17 C 6.101042 5.144516 5.121483 4.764511 11.226829 18 C 6.363241 5.813721 5.491106 5.028894 11.068910 19 C 5.631696 5.336361 4.736898 4.990790 11.295230 20 C 4.746009 4.253418 3.528995 4.469258 11.370931 21 C 5.770471 4.327663 3.756836 2.409100 9.955483 22 C 7.078294 5.392313 5.045520 1.301667 8.877459 23 C 9.190090 7.256646 7.183283 2.307288 7.767127 24 C 9.293304 7.566147 7.257014 1.377054 6.865380 25 C 10.618510 8.979289 8.586949 2.459694 5.389599 26 C 11.799353 10.040448 9.745716 3.737193 4.831677 27 C 13.031609 11.342219 10.983315 4.876921 3.509229 28 C 13.201676 11.689230 11.194502 5.074805 2.595170 29 C 12.166352 10.800985 10.209782 4.230091 3.509807 30 C 10.840896 9.427552 8.869326 2.846592 4.832451 31 C 14.559061 13.095062 12.565318 6.476606 1.159954 32 H 2.151133 2.100237 3.131391 8.554892 16.147082 33 H 2.151098 3.228110 2.128630 7.335986 14.520224 34 H 5.849441 4.196362 4.458577 4.074717 11.137003 35 H 7.392313 6.893786 6.575108 5.478662 10.800777 36 H 6.017944 4.873715 4.030630 2.576225 9.735492 37 H 10.051827 8.035424 8.076340 3.350232 7.729795 38 H 11.846193 9.956000 9.789014 4.091138 5.632955 39 H 13.942875 12.180184 11.882090 5.839038 3.491939 40 H 12.479332 11.273970 10.588479 4.862932 3.493084 41 H 10.062479 8.801855 8.150139 2.480927 5.648341 42 H 3.934206 3.308018 2.069229 4.966870 12.171302 43 H 4.155960 2.792336 2.085202 5.149349 12.511716 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054527 3.612659 1.517838 0.000000 15 C 4.645779 4.114366 2.695703 1.577323 0.000000 16 C 5.022948 5.027836 3.891064 2.589663 1.476502 17 C 5.728818 5.713517 4.984843 3.826589 2.448514 18 C 6.293529 5.847135 5.306365 4.376055 2.812374 19 C 5.792019 4.945209 4.520713 3.905518 2.442021 20 C 4.865553 3.896990 3.187913 2.689654 1.467348 21 C 5.470438 4.785932 2.599134 1.467190 1.586450 22 C 6.606416 6.172026 3.887731 2.619482 2.679746 23 C 8.505372 8.404714 6.089233 4.792632 4.887778 24 C 8.791767 8.376029 6.050739 4.834722 4.713109 25 C 10.189212 9.647011 7.336368 6.189850 5.938118 26 C 11.279952 10.865282 8.500157 7.333231 7.179357 27 C 12.569606 12.058041 9.711128 8.584668 8.344918 28 C 12.872862 12.166342 9.906802 8.852480 8.463272 29 C 11.938313 11.099463 8.935547 7.939728 7.448036 30 C 10.575152 9.796186 7.606835 6.570259 6.118924 31 C 14.267934 13.502788 11.268852 10.247556 9.817286 32 H 1.080241 3.137399 4.463142 4.870784 5.412415 33 H 3.151307 1.079551 2.875809 4.061998 4.425183 34 H 5.110757 5.455468 4.160087 2.758291 2.217646 35 H 7.345385 6.894285 6.352766 5.386158 3.812806 36 H 5.942351 4.881268 2.756785 2.175371 2.211874 37 H 9.280263 9.329193 7.031039 5.733480 5.866051 38 H 11.216795 10.978761 8.584405 7.387173 7.378715 39 H 13.423852 12.994147 10.615815 9.476106 9.294766 40 H 12.359446 11.379061 9.330571 8.420080 7.826795 41 H 9.896132 8.990387 6.912885 5.949633 5.389308 42 H 4.146577 2.666700 1.086073 2.177740 2.915547 43 H 3.904361 3.175891 1.092815 2.119600 3.567091 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639101 3.741279 4.074199 3.658810 2.644536 22 C 3.098184 4.146399 4.664859 4.599393 3.857611 23 C 4.748985 5.607822 6.339721 6.639386 6.124051 24 C 4.809553 5.543645 5.970605 6.148692 5.720041 25 C 6.041153 6.588822 6.823451 7.025015 6.759454 26 C 7.158792 7.707420 8.051339 8.348556 8.088260 27 C 8.344495 8.780639 8.990038 9.289395 9.132123 28 C 8.571731 8.888350 8.870745 9.091500 9.043313 29 C 7.673354 7.948136 7.781755 7.900512 7.884440 30 C 6.366830 6.747404 6.681529 6.777264 6.654869 31 C 9.926649 10.166252 10.063089 10.287713 10.314803 32 H 5.547826 6.175622 6.866449 6.523645 5.705738 33 H 5.512952 6.113538 6.001851 4.919400 3.920779 34 H 1.082050 2.112240 3.396721 3.865673 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477896 4.395131 4.393098 3.715359 2.709094 37 H 5.579829 6.384020 7.202898 7.607921 7.135638 38 H 7.262722 7.902315 8.425700 8.775910 8.434514 39 H 9.230244 9.676690 9.956917 10.306544 10.140691 40 H 8.130500 8.300501 7.947174 7.990731 8.072315 41 H 5.774057 6.114050 5.893303 5.864722 5.763760 42 H 4.309115 5.251088 5.278646 4.281507 2.974924 43 H 4.676284 5.872755 6.294032 5.558821 4.224348 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423813 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864816 3.588830 2.539552 1.475934 0.000000 26 C 6.093785 4.721082 3.028397 2.508346 1.400614 27 C 7.279648 5.973846 4.409644 3.779565 2.421904 28 C 7.451651 6.309443 5.209124 4.270233 2.794430 29 C 6.492850 5.521975 4.950454 3.765426 2.422061 30 C 5.133181 4.137139 3.768412 2.486313 1.400061 31 C 8.829833 7.727398 6.620213 5.705434 4.229645 32 H 6.295532 7.319427 9.048567 9.453976 10.879284 33 H 5.003061 6.456250 8.792571 8.603268 9.779546 34 H 2.953575 3.063222 4.299910 4.663620 5.987756 35 H 4.923061 5.324904 6.754096 6.299696 6.963425 36 H 1.085130 2.130238 4.480261 3.914084 4.953195 37 H 4.931806 3.482820 1.080097 2.211369 2.943414 38 H 6.288261 4.840335 2.737437 2.738098 2.162745 39 H 8.220325 6.865133 5.070739 4.653157 3.404466 40 H 6.953916 6.157752 5.889774 4.632821 3.404748 41 H 4.484907 3.744533 4.035309 2.679158 2.147676 42 H 2.758854 4.154231 6.485968 6.219206 7.372942 43 H 3.082871 4.119965 6.095549 6.159734 7.451632 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912906 13.228070 13.598503 12.713189 11.340831 33 H 11.050913 12.175522 12.169790 11.034502 9.786400 34 H 6.960884 8.219596 8.621044 7.867622 6.542412 35 H 8.144948 8.962840 8.750986 7.671324 6.704046 36 H 6.255103 7.325339 7.327796 6.258743 4.971073 37 H 2.922561 4.252545 5.282368 5.303591 4.304217 38 H 1.084260 2.131102 3.384620 3.872554 3.402074 39 H 2.146663 1.083921 2.157528 3.407879 3.872075 40 H 3.872495 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736002 9.783774 8.717357 7.449274 43 H 8.518319 9.747051 10.032066 9.150707 7.832795 31 32 33 34 35 31 C 0.000000 32 H 15.005982 0.000000 33 H 13.458539 4.166973 0.000000 34 H 10.007474 5.504122 6.080806 0.000000 35 H 9.852901 7.880551 6.996197 4.191200 0.000000 36 H 8.645925 6.865243 4.864244 3.963102 5.178140 37 H 6.621992 9.745321 9.770918 5.004986 7.557733 38 H 4.582940 11.781756 11.257405 6.905416 8.589099 39 H 2.675685 14.045643 13.147808 9.024922 9.917038 40 H 2.676306 13.175045 11.220710 8.448777 7.758568 41 H 4.595893 10.705910 8.914605 6.105394 5.946106 42 H 11.092621 5.195694 2.573311 4.785260 6.272281 43 H 11.397021 4.810906 3.530629 4.753930 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591473 2.279699 0.000000 39 H 8.314098 4.705919 2.453797 0.000000 40 H 6.590552 6.321188 4.956565 4.303187 0.000000 41 H 4.194633 4.776310 4.296265 4.955352 2.475339 42 H 2.491789 7.491351 8.824421 10.690132 8.997568 43 H 3.227633 6.971432 8.519031 10.597357 9.609400 41 42 43 41 H 0.000000 42 H 6.657572 0.000000 43 H 7.235291 1.775805 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): 0.3258574 0.0643684 0.0619615 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 2863.8699774090 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 = 2863.8358294913 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000002 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001238 -0.000000415 -0.000000193 2 9 -0.000000253 -0.000001678 0.000000012 3 9 -0.000001147 0.000001101 0.000000038 4 8 0.000001344 0.000000584 -0.000000270 5 1 0.000001213 0.000001015 0.000000186 6 7 0.000000135 0.000002394 -0.000000136 7 7 0.000000694 0.000001242 0.000000042 8 7 0.000000103 0.000001788 -0.000000448 9 7 0.000000097 -0.000000055 0.000000010 10 7 -0.000001088 -0.000001822 0.000000129 11 6 0.000000724 0.000001588 0.000000398 12 6 0.000000014 0.000001940 -0.000000099 13 6 0.000000205 0.000001855 -0.000000105 14 6 -0.000000243 0.000000283 -0.000000131 15 6 0.000000239 0.000000662 -0.000000150 16 6 -0.000000128 -0.000000338 0.000000062 17 6 -0.000000472 -0.000001285 0.000000148 18 6 -0.000001220 -0.000000674 0.000000148 19 6 -0.000001649 0.000000119 -0.000000015 20 6 -0.000001140 0.000000057 0.000000389 21 6 0.000000193 0.000000573 -0.000000077 22 6 0.000000339 0.000000078 0.000000122 23 6 0.000001398 -0.000000803 -0.000000197 24 6 0.000000427 -0.000000502 -0.000000053 25 6 0.000000148 -0.000000790 -0.000000018 26 6 0.000000749 -0.000001350 -0.000000154 27 6 0.000000241 -0.000001453 0.000000208 28 6 -0.000000455 -0.000001449 -0.000000097 29 6 -0.000000866 -0.000000900 0.000000101 30 6 -0.000000622 -0.000000915 -0.000000007 31 6 -0.000000624 -0.000001944 0.000000185 32 1 0.000001029 0.000001466 -0.000000044 33 1 -0.000000715 0.000002324 0.000000099 34 1 0.000000644 -0.000000555 -0.000000088 35 1 -0.000001623 -0.000001402 0.000000162 36 1 -0.000000414 0.000000816 0.000000068 37 1 0.000001617 -0.000000999 -0.000000170 38 1 0.000001277 -0.000001237 -0.000000092 39 1 0.000000725 -0.000001758 -0.000000081 40 1 -0.000001524 -0.000001063 0.000000127 41 1 -0.000000960 -0.000000534 0.000000082 42 1 -0.000000344 0.000001950 0.000000012 43 1 0.000000695 0.000002086 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 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 0.000000340 RMS 0.000000094 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= 4.23D-11 DEPred=-5.23D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.12620758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48396 0.51604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000208 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.442391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726877 5.241252 7.313439 2 9 0 -1.081508 8.017112 3.886811 3 9 0 3.942190 9.708346 4.065599 4 8 0 3.113889 5.632792 4.849609 5 1 0 3.282260 5.418404 3.910352 6 7 0 5.206623 7.486694 0.927466 7 7 0 4.349744 6.049021 2.434282 8 7 0 4.957426 7.084196 3.062076 9 7 0 2.067078 7.504729 8.473854 10 7 0 -0.540174 9.410962 15.374031 11 6 0 4.523291 6.339396 1.157406 12 6 0 5.457254 7.928567 2.149223 13 6 0 4.960815 7.154194 4.513325 14 6 0 3.562562 6.916601 5.053947 15 6 0 2.450178 8.030538 4.955504 16 6 0 1.092320 7.559600 4.617127 17 6 0 0.152948 8.435533 4.211233 18 6 0 0.395468 9.854127 4.353721 19 6 0 1.685165 10.264579 4.333184 20 6 0 2.693322 9.394639 4.472575 21 6 0 3.119341 7.538003 6.306967 22 6 0 2.338060 6.871809 7.369173 23 6 0 1.066653 5.465550 8.879413 24 6 0 1.345863 6.720264 9.346059 25 6 0 0.942432 7.281846 10.649995 26 6 0 0.409203 6.470521 11.659519 27 6 0 0.024147 7.012957 12.874870 28 6 0 0.174717 8.386427 13.099352 29 6 0 0.712961 9.206851 12.101917 30 6 0 1.092407 8.653129 10.889285 31 6 0 -0.220556 8.953011 14.357360 32 1 0 4.143982 5.700292 0.373447 33 1 0 5.982924 8.833446 2.414355 34 1 0 0.856076 6.508026 4.713116 35 1 0 -0.443338 10.491798 4.628005 36 1 0 3.765173 8.310299 6.711895 37 1 0 0.508539 4.673578 9.356801 38 1 0 0.300930 5.402542 11.506823 39 1 0 -0.386418 6.377548 13.651128 40 1 0 0.830231 10.270057 12.277973 41 1 0 1.509597 9.282280 10.112317 42 1 0 5.360564 8.120297 4.807263 43 1 0 5.603785 6.364183 4.909201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228213 0.000000 3 F 5.950715 5.303752 0.000000 4 O 2.854394 4.920704 4.232127 0.000000 5 H 3.745877 5.079007 4.343181 0.978015 0.000000 6 N 7.611261 6.969911 4.047519 4.816606 4.108358 7 N 5.598043 5.956653 4.027152 2.744883 1.927689 8 N 5.648626 6.165975 2.987294 2.949657 2.510103 9 N 2.566248 5.587226 5.273015 4.211308 5.162845 10 N 9.354098 11.584131 12.168018 11.763937 12.726644 11 C 6.850006 6.455862 4.488328 4.014731 3.157071 12 C 6.914225 6.766274 3.022504 4.249003 3.759401 13 C 4.685973 6.135701 2.785992 2.416379 2.488794 14 C 3.358845 4.913321 2.985765 1.375219 1.905511 15 C 3.723324 3.689863 2.415175 2.490163 2.933931 16 C 3.612132 2.338420 3.611517 2.802388 3.143261 17 C 4.722750 1.343208 3.999953 4.126749 4.357315 18 C 5.640142 2.402933 3.561391 5.045334 5.310912 19 C 5.841016 3.592330 2.339906 4.874566 5.120050 20 C 5.123978 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871738 3.226639 2.398698 3.203593 22 C 1.742231 5.013184 4.640342 2.912950 3.868765 23 C 1.714200 6.004261 7.031560 4.523104 5.440836 24 C 2.542478 6.113702 6.599456 4.952432 5.915352 25 C 3.988983 7.097719 7.631562 6.409297 7.373602 26 C 4.704868 8.064066 8.979595 7.375093 8.331326 27 C 6.080111 9.111313 10.010966 8.709546 9.670599 28 C 6.765953 9.305129 9.876741 9.180387 10.144146 29 C 6.299486 8.492560 8.675357 8.434117 9.383782 30 C 4.982984 7.359692 7.469768 7.048866 7.997775 31 C 8.196736 10.547491 11.127414 10.608474 11.571653 32 H 7.363192 6.709481 5.453183 4.593656 3.651263 33 H 7.417467 7.262281 2.767065 4.940244 4.603706 34 H 3.020710 2.591207 4.492819 2.425363 2.778142 35 H 6.284077 2.660958 4.490318 6.026020 6.335174 36 H 3.733036 5.617596 2.998126 3.325857 4.055232 37 H 2.445799 6.605170 8.070668 5.293649 6.157280 38 H 4.432134 8.173843 9.336517 7.230785 8.160573 39 H 6.776687 9.925382 11.032381 9.501239 10.452840 40 H 7.123164 8.896185 8.800165 9.049857 9.978380 41 H 4.920451 6.860861 6.531604 6.602168 7.519059 42 H 5.270057 6.508316 2.254717 3.352167 3.524774 43 H 4.698058 6.962083 3.828314 2.595778 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618616 6.149659 0.000000 10 N 15.666261 14.235555 13.682898 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400832 12 C 1.323162 2.200120 1.340183 7.188456 14.596650 13 C 3.609621 2.432536 1.452941 4.917559 12.381794 14 C 4.478368 2.869667 2.437475 3.778642 11.382373 15 C 4.911094 3.727105 3.281299 3.577993 10.926733 16 C 5.526881 4.202079 4.193237 3.978380 11.036465 17 C 6.101070 5.144520 5.121492 4.764475 11.226751 18 C 6.363268 5.813723 5.491113 5.028861 11.068832 19 C 5.631716 5.336359 4.736902 4.990769 11.295180 20 C 4.746023 4.253413 3.528997 4.469248 11.370906 21 C 5.770477 4.327660 3.756836 2.409101 9.955485 22 C 7.078300 5.392309 5.045520 1.301667 8.877459 23 C 9.190094 7.256641 7.183282 2.307288 7.767125 24 C 9.293309 7.566143 7.257016 1.377054 6.865379 25 C 10.618515 8.979286 8.586953 2.459694 5.389598 26 C 11.799356 10.040444 9.745715 3.737191 4.831678 27 C 13.031614 11.342215 10.983317 4.876920 3.509229 28 C 13.201682 11.689227 11.194509 5.074806 2.595170 29 C 12.166359 10.800983 10.209793 4.230094 3.509806 30 C 10.840903 9.427549 8.869336 2.846596 4.832451 31 C 14.559067 13.095060 12.565326 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554889 16.147071 33 H 2.151098 3.228110 2.128630 7.335999 14.520246 34 H 5.849461 4.196365 4.458584 4.074689 11.136950 35 H 7.392341 6.893788 6.575115 5.478624 10.800679 36 H 6.017950 4.873712 4.030630 2.576232 9.735505 37 H 10.051831 8.035419 8.076339 3.350232 7.729791 38 H 11.846194 9.955994 9.789008 4.091133 5.632956 39 H 13.942879 12.180180 11.882089 5.839036 3.491939 40 H 12.479340 11.273968 10.588495 4.862937 3.493083 41 H 10.062486 8.801853 8.150154 2.480934 5.648341 42 H 3.934206 3.308018 2.069228 4.966877 12.171323 43 H 4.155957 2.792341 2.085203 5.149359 12.511745 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612665 1.517839 0.000000 15 C 4.645783 4.114379 2.695701 1.577323 0.000000 16 C 5.022960 5.027856 3.891065 2.589663 1.476502 17 C 5.728834 5.713542 4.984845 3.826590 2.448514 18 C 6.293543 5.847159 5.306365 4.376055 2.812374 19 C 5.792027 4.945230 4.520711 3.905519 2.442020 20 C 4.865556 3.897005 3.187911 2.689655 1.467348 21 C 5.470440 4.785939 2.599132 1.467190 1.586450 22 C 6.606417 6.172033 3.887731 2.619482 2.679743 23 C 8.505371 8.404718 6.089232 4.792630 4.887778 24 C 8.791766 8.376036 6.050743 4.834722 4.713100 25 C 10.189210 9.647020 7.336377 6.189850 5.938104 26 C 11.279951 10.865286 8.500157 7.333229 7.179349 27 C 12.569604 12.058047 9.711132 8.584667 8.344907 28 C 12.872859 12.166354 9.906816 8.852482 8.463253 29 C 11.938309 11.099480 8.935569 7.939733 7.448010 30 C 10.575149 9.796201 7.606855 6.570264 6.118898 31 C 14.267931 13.502801 11.268868 10.247559 9.817265 32 H 1.080241 3.137399 4.463142 4.870783 5.412417 33 H 3.151307 1.079551 2.875808 4.062006 4.425200 34 H 5.110770 5.455485 4.160088 2.758290 2.217646 35 H 7.345400 6.894310 6.352766 5.386158 3.812806 36 H 5.942352 4.881274 2.756783 2.175371 2.211875 37 H 9.280262 9.329197 7.031037 5.733478 5.866052 38 H 11.216794 10.978760 8.584395 7.387167 7.378714 39 H 13.423851 12.994151 10.615814 9.476104 9.294758 40 H 12.359442 11.379082 9.330600 8.420087 7.826764 41 H 9.896128 8.990406 6.912913 5.949640 5.389274 42 H 4.146576 2.666700 1.086073 2.177740 2.915541 43 H 3.904362 3.175885 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741276 4.074197 3.658810 2.644538 22 C 3.098174 4.146387 4.664851 4.599390 3.857611 23 C 4.748977 5.607812 6.339715 6.639385 6.124052 24 C 4.809529 5.543612 5.970577 6.148676 5.720033 25 C 6.041118 6.588773 6.823406 7.024988 6.759441 26 C 7.158773 7.707393 8.051314 8.348541 8.088253 27 C 8.344467 8.780599 8.990000 9.289372 9.132112 28 C 8.571684 8.888281 8.870678 9.091458 9.043293 29 C 7.673293 7.948046 7.781664 7.900454 7.884412 30 C 6.366770 6.747318 6.681445 6.777211 6.654843 31 C 9.926599 10.166178 10.063016 10.287667 10.314781 32 H 5.547837 6.175638 6.866461 6.523650 5.705739 33 H 5.512976 6.113569 6.001882 4.919429 3.920801 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395130 4.393097 3.715362 2.709098 37 H 5.579824 6.384013 7.202894 7.607921 7.135640 38 H 7.262720 7.902314 8.425700 8.775911 8.434514 39 H 9.230226 9.676664 9.956893 10.306529 10.140684 40 H 8.130426 8.300390 7.947061 7.990658 8.072280 41 H 5.773981 6.113941 5.893193 5.864650 5.763725 42 H 4.309112 5.251085 5.278640 4.281502 2.974919 43 H 4.676285 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093782 4.721079 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409645 3.779565 2.421904 28 C 7.451653 6.309443 5.209123 4.270233 2.794429 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133186 4.137141 3.768409 2.486313 1.400061 31 C 8.829836 7.727398 6.620211 5.705433 4.229644 32 H 6.295532 7.319426 9.048564 9.453972 10.879277 33 H 5.003070 6.456259 8.792578 8.603279 9.779560 34 H 2.953570 3.063210 4.299899 4.663593 5.987720 35 H 4.923058 5.324894 6.754089 6.299663 6.963370 36 H 1.085130 2.130239 4.480261 3.914089 4.953203 37 H 4.931806 3.482820 1.080097 2.211369 2.943412 38 H 6.288254 4.840330 2.737441 2.738097 2.162744 39 H 8.220322 6.865131 5.070741 4.653156 3.404466 40 H 6.953924 6.157755 5.889770 4.632821 3.404748 41 H 4.484916 3.744537 4.035304 2.679158 2.147676 42 H 2.758851 4.154231 6.485966 6.219211 7.372952 43 H 3.082867 4.119965 6.095547 6.159741 7.451647 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912903 13.228065 13.598494 12.713177 11.340820 33 H 11.050921 12.175532 12.169809 11.034528 9.786424 34 H 6.960864 8.219568 8.620997 7.867561 6.542352 35 H 8.144918 8.962793 8.750903 7.671211 6.703942 36 H 6.255102 7.325342 7.327808 6.258765 4.971096 37 H 2.922564 4.252545 5.282364 5.303585 4.304211 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736007 9.783791 8.717384 7.449299 43 H 8.518321 9.747059 10.032090 9.150743 7.832829 31 32 33 34 35 31 C 0.000000 32 H 15.005972 0.000000 33 H 13.458560 4.166973 0.000000 34 H 10.007424 5.504133 6.080826 0.000000 35 H 9.852809 7.880565 6.996229 4.191200 0.000000 36 H 8.645939 6.865243 4.864253 3.963098 5.178137 37 H 6.621988 9.745319 9.770924 5.004977 7.557729 38 H 4.582941 11.781756 11.257404 6.905414 8.589098 39 H 2.675684 14.045640 13.147814 9.024903 9.917007 40 H 2.676306 13.175031 11.220743 8.448705 7.758425 41 H 4.595894 10.705896 8.914636 6.105321 5.945971 42 H 11.092641 5.195693 2.573310 4.785258 6.272275 43 H 11.397048 4.810908 3.530618 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591461 2.279711 0.000000 39 H 8.314095 4.705922 2.453798 0.000000 40 H 6.590581 6.321180 4.956565 4.303187 0.000000 41 H 4.194668 4.776302 4.296265 4.955353 2.475340 42 H 2.491786 7.491350 8.824409 10.690132 8.997605 43 H 3.227626 6.971429 8.519017 10.597358 9.609447 41 42 43 41 H 0.000000 42 H 6.657608 0.000000 43 H 7.235336 1.775805 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): 0.3258585 0.0643686 0.0619615 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 2863.8706964883 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 = 2863.8365485577 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2118 1833. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2500 2427. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001310 -0.000000261 -0.000000141 2 9 -0.000000269 -0.000001662 0.000000045 3 9 -0.000001218 0.000001137 0.000000085 4 8 0.000001103 0.000000639 -0.000000122 5 1 0.000001206 0.000000788 -0.000000102 6 7 0.000000063 0.000002040 -0.000000032 7 7 0.000000836 0.000001459 -0.000000061 8 7 0.000000232 0.000001788 -0.000000071 9 7 0.000000082 -0.000000150 -0.000000019 10 7 -0.000000994 -0.000001967 0.000000061 11 6 0.000000649 0.000001632 -0.000000043 12 6 -0.000000168 0.000002048 0.000000035 13 6 0.000000267 0.000001706 -0.000000039 14 6 0.000000310 0.000000797 -0.000000085 15 6 -0.000000214 0.000000340 0.000000051 16 6 0.000000026 -0.000000487 0.000000015 17 6 -0.000000494 -0.000001011 0.000000033 18 6 -0.000001313 -0.000000846 0.000000122 19 6 -0.000001456 -0.000000153 0.000000132 20 6 -0.000001018 0.000000422 0.000000104 21 6 0.000000035 0.000000568 0.000000016 22 6 0.000000397 0.000000096 -0.000000023 23 6 0.000001213 -0.000000728 -0.000000096 24 6 0.000000474 -0.000000570 -0.000000042 25 6 0.000000189 -0.000000871 -0.000000008 26 6 0.000000671 -0.000001241 -0.000000051 27 6 0.000000338 -0.000001545 -0.000000028 28 6 -0.000000421 -0.000001445 -0.000000002 29 6 -0.000000875 -0.000001058 0.000000060 30 6 -0.000000601 -0.000000823 0.000000036 31 6 -0.000000764 -0.000001683 0.000000202 32 1 0.000001037 0.000001450 -0.000000109 33 1 -0.000000721 0.000002377 0.000000047 34 1 0.000000598 -0.000000616 -0.000000055 35 1 -0.000001636 -0.000001341 0.000000174 36 1 -0.000000396 0.000000906 0.000000034 37 1 0.000001634 -0.000001052 -0.000000141 38 1 0.000001232 -0.000001280 -0.000000114 39 1 0.000000682 -0.000001777 -0.000000054 40 1 -0.000001475 -0.000001022 0.000000154 41 1 -0.000000928 -0.000000535 0.000000095 42 1 -0.000000315 0.000001900 0.000000012 43 1 0.000000691 0.000002033 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000088 RMS 0.000000020 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= -1.68D-11 DEPred=-4.44D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.69967801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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0.00000 0.00000 -0.23612 D60 -2.57335 -0.00000 0.00000 0.00000 0.00000 -2.57335 D61 2.28090 -0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79404 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05164 0.00000 0.00000 0.00000 0.00000 -0.05164 D76 3.07310 0.00000 0.00000 0.00001 0.00001 3.07311 D77 1.28485 -0.00000 0.00000 0.00000 0.00000 1.28485 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.844117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726888 5.241247 7.313442 2 9 0 -1.081510 8.017114 3.886831 3 9 0 3.942190 9.708343 4.065593 4 8 0 3.113891 5.632790 4.849608 5 1 0 3.282256 5.418405 3.910350 6 7 0 5.206622 7.486695 0.927462 7 7 0 4.349731 6.049029 2.434277 8 7 0 4.957423 7.084196 3.062071 9 7 0 2.067084 7.504727 8.473855 10 7 0 -0.540194 9.410969 15.374020 11 6 0 4.523279 6.339404 1.157401 12 6 0 5.457259 7.928564 2.149219 13 6 0 4.960817 7.154192 4.513321 14 6 0 3.562565 6.916599 5.053946 15 6 0 2.450181 8.030536 4.955507 16 6 0 1.092321 7.559599 4.617136 17 6 0 0.152948 8.435533 4.211248 18 6 0 0.395470 9.854128 4.353736 19 6 0 1.685167 10.264577 4.333192 20 6 0 2.693325 9.394637 4.472577 21 6 0 3.119348 7.538000 6.306968 22 6 0 2.338069 6.871806 7.369175 23 6 0 1.066663 5.465547 8.879416 24 6 0 1.345870 6.720262 9.346061 25 6 0 0.942434 7.281845 10.649994 26 6 0 0.409204 6.470522 11.659518 27 6 0 0.024142 7.012959 12.874867 28 6 0 0.174709 8.386430 13.099346 29 6 0 0.712955 9.206853 12.101911 30 6 0 1.092406 8.653129 10.889281 31 6 0 -0.220571 8.953016 14.357352 32 1 0 4.143964 5.700304 0.373441 33 1 0 5.982937 8.833438 2.414351 34 1 0 0.856078 6.508026 4.713125 35 1 0 -0.443335 10.491798 4.628025 36 1 0 3.765182 8.310295 6.711896 37 1 0 0.508549 4.673574 9.356804 38 1 0 0.300933 5.402542 11.506824 39 1 0 -0.386425 6.377551 13.651124 40 1 0 0.830222 10.270060 12.277966 41 1 0 1.509598 9.282279 10.112315 42 1 0 5.360567 8.120295 4.807259 43 1 0 5.603787 6.364180 4.909193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228213 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079005 4.343177 0.978015 0.000000 6 N 7.611263 6.969922 4.047515 4.816609 4.108361 7 N 5.598042 5.956648 4.027141 2.744882 1.927688 8 N 5.648626 6.165978 2.987290 2.949658 2.510105 9 N 2.566248 5.587216 5.273018 4.211308 5.162844 10 N 9.354098 11.584100 12.168021 11.763937 12.726642 11 C 6.850007 6.455863 4.488318 4.014732 3.157072 12 C 6.914227 6.766286 3.022505 4.249006 3.759404 13 C 4.685972 6.135702 2.785991 2.416379 2.488795 14 C 3.358844 4.913321 2.985765 1.375219 1.905510 15 C 3.723325 3.689864 2.415176 2.490163 2.933928 16 C 3.612132 2.338420 3.611517 2.802389 3.143258 17 C 4.722749 1.343208 3.999952 4.126749 4.357312 18 C 5.640142 2.402934 3.561391 5.045334 5.310909 19 C 5.841017 3.592329 2.339906 4.874566 5.120047 20 C 5.123979 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871737 3.226642 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912951 3.868765 23 C 1.714200 6.004253 7.031563 4.523103 5.440835 24 C 2.542478 6.113689 6.599458 4.952432 5.915351 25 C 3.988983 7.097701 7.631564 6.409297 7.373601 26 C 4.704868 8.064047 8.979598 7.375093 8.331326 27 C 6.080111 9.111289 10.010969 8.709546 9.670598 28 C 6.765953 9.305102 9.876744 9.180387 10.144145 29 C 6.299486 8.492534 8.675360 8.434117 9.383780 30 C 4.982984 7.359670 7.469771 7.048866 7.997773 31 C 8.196736 10.547462 11.127417 10.608475 11.571652 32 H 7.363192 6.709478 5.453171 4.593656 3.651264 33 H 7.417471 7.262299 2.767075 4.940248 4.603710 34 H 3.020710 2.591207 4.492818 2.425363 2.778140 35 H 6.284077 2.660958 4.490318 6.026020 6.335172 36 H 3.733035 5.617594 2.998131 3.325857 4.055232 37 H 2.445799 6.605162 8.070669 5.293649 6.157279 38 H 4.432134 8.173826 9.336520 7.230786 8.160573 39 H 6.776687 9.925358 11.032384 9.501240 10.452840 40 H 7.123164 8.896159 8.800167 9.049857 9.978378 41 H 4.920451 6.860841 6.531606 6.602167 7.519056 42 H 5.270056 6.508317 2.254719 3.352167 3.524774 43 H 4.698057 6.962084 3.828314 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149660 0.000000 10 N 15.666262 14.235553 13.682900 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188459 14.596655 13 C 3.609621 2.432537 1.452941 4.917560 12.381799 14 C 4.478371 2.869664 2.437475 3.778642 11.382375 15 C 4.911098 3.727099 3.281299 3.577990 10.926727 16 C 5.526888 4.202073 4.193238 3.978373 11.036450 17 C 6.101079 5.144513 5.121494 4.764467 11.226727 18 C 6.363276 5.813715 5.491114 5.028853 11.068809 19 C 5.631721 5.336350 4.736901 4.990764 11.295165 20 C 4.746025 4.253404 3.528995 4.469246 11.370900 21 C 5.770479 4.327657 3.756836 2.409101 9.955486 22 C 7.078302 5.392307 5.045521 1.301667 8.877459 23 C 9.190097 7.256639 7.183282 2.307288 7.767125 24 C 9.293311 7.566141 7.257017 1.377054 6.865380 25 C 10.618517 8.979283 8.586954 2.459694 5.389599 26 C 11.799359 10.040443 9.745717 3.737191 4.831678 27 C 13.031616 11.342213 10.983319 4.876920 3.509230 28 C 13.201684 11.689224 11.194511 5.074806 2.595170 29 C 12.166360 10.800980 10.209794 4.230094 3.509806 30 C 10.840904 9.427545 8.869337 2.846596 4.832451 31 C 14.559069 13.095057 12.565329 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147066 33 H 2.151098 3.228110 2.128630 7.336004 14.520254 34 H 5.849468 4.196360 4.458586 4.074683 11.136936 35 H 7.392349 6.893781 6.575116 5.478614 10.800648 36 H 6.017952 4.873710 4.030630 2.576233 9.735509 37 H 10.051833 8.035418 8.076339 3.350232 7.729790 38 H 11.846197 9.955994 9.789010 4.091133 5.632956 39 H 13.942882 12.180179 11.882092 5.839036 3.491939 40 H 12.479341 11.273964 10.588496 4.862937 3.493083 41 H 10.062487 8.801848 8.150154 2.480934 5.648341 42 H 3.934206 3.308017 2.069228 4.966878 12.171329 43 H 4.155955 2.792345 2.085203 5.149362 12.511756 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645780 4.114385 2.695700 1.577322 0.000000 16 C 5.022959 5.027865 3.891065 2.589663 1.476503 17 C 5.728833 5.713553 4.984846 3.826590 2.448515 18 C 6.293540 5.847170 5.306365 4.376055 2.812375 19 C 5.792022 4.945238 4.520711 3.905518 2.442020 20 C 4.865550 3.897011 3.187911 2.689655 1.467348 21 C 5.470439 4.785942 2.599132 1.467190 1.586450 22 C 6.606417 6.172036 3.887732 2.619482 2.679743 23 C 8.505371 8.404721 6.089232 4.792630 4.887776 24 C 8.791765 8.376040 6.050745 4.834722 4.713097 25 C 10.189209 9.647024 7.336379 6.189851 5.938100 26 C 11.279950 10.865290 8.500160 7.333230 7.179346 27 C 12.569603 12.058052 9.711136 8.584668 8.344902 28 C 12.872857 12.166358 9.906820 8.852483 8.463247 29 C 11.938306 11.099483 8.935573 7.939734 7.448005 30 C 10.575146 9.796205 7.606858 6.570264 6.118893 31 C 14.267929 13.502806 11.268873 10.247560 9.817259 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062011 4.425210 34 H 5.110770 5.455493 4.160088 2.758290 2.217646 35 H 7.345397 6.894320 6.352765 5.386158 3.812806 36 H 5.942351 4.881277 2.756783 2.175372 2.211875 37 H 9.280262 9.329200 7.031037 5.733477 5.866050 38 H 11.216794 10.978764 8.584398 7.387168 7.378711 39 H 13.423850 12.994156 10.615819 9.476105 9.294754 40 H 12.359438 11.379086 9.330604 8.420087 7.826758 41 H 9.896124 8.990410 6.912916 5.949640 5.389269 42 H 4.146576 2.666700 1.086073 2.177739 2.915541 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741275 4.074196 3.658810 2.644539 22 C 3.098171 4.146384 4.664848 4.599388 3.857611 23 C 4.748973 5.607806 6.339710 6.639382 6.124052 24 C 4.809522 5.543602 5.970568 6.148670 5.720031 25 C 6.041109 6.588759 6.823392 7.024979 6.759437 26 C 7.158763 7.707378 8.051300 8.348532 8.088250 27 C 8.344456 8.780581 8.989983 9.289361 9.132108 28 C 8.571671 8.888261 8.870658 9.091445 9.043288 29 C 7.673280 7.948026 7.781644 7.900442 7.884407 30 C 6.366759 6.747301 6.681428 6.777200 6.654838 31 C 9.926585 10.166156 10.062994 10.287653 10.314775 32 H 5.547833 6.175633 6.866455 6.523642 5.705731 33 H 5.512989 6.113586 6.001900 4.919445 3.920814 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395129 4.393096 3.715362 2.709100 37 H 5.579819 6.384007 7.202889 7.607918 7.135639 38 H 7.262712 7.902301 8.425688 8.775904 8.434512 39 H 9.230214 9.676646 9.956875 10.306518 10.140680 40 H 8.130412 8.300369 7.947039 7.990644 8.072274 41 H 5.773970 6.113924 5.893176 5.864639 5.763720 42 H 4.309112 5.251085 5.278640 4.281501 2.974918 43 H 4.676286 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093783 4.721079 3.028398 2.508346 1.400614 27 C 7.279647 5.973845 4.409644 3.779565 2.421904 28 C 7.451653 6.309443 5.209122 4.270233 2.794429 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133186 4.137141 3.768409 2.486313 1.400061 31 C 8.829836 7.727398 6.620211 5.705433 4.229645 32 H 6.295530 7.319424 9.048563 9.453970 10.879274 33 H 5.003075 6.456264 8.792582 8.603284 9.779567 34 H 2.953570 3.063207 4.299894 4.663586 5.987710 35 H 4.923056 5.324890 6.754082 6.299651 6.963352 36 H 1.085130 2.130239 4.480261 3.914090 4.953204 37 H 4.931806 3.482820 1.080097 2.211368 2.943412 38 H 6.288255 4.840330 2.737441 2.738097 2.162744 39 H 8.220323 6.865131 5.070741 4.653156 3.404466 40 H 6.953924 6.157755 5.889770 4.632821 3.404748 41 H 4.484916 3.744537 4.035304 2.679158 2.147676 42 H 2.758850 4.154231 6.485966 6.219212 7.372954 43 H 3.082867 4.119965 6.095548 6.159744 7.451652 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228062 13.598490 12.713171 11.340815 33 H 11.050927 12.175539 12.169817 11.034535 9.786431 34 H 6.960854 8.219556 8.620985 7.867548 6.542341 35 H 8.144900 8.962771 8.750877 7.671184 6.703920 36 H 6.255104 7.325344 7.327811 6.258768 4.971098 37 H 2.922564 4.252545 5.282364 5.303585 4.304211 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736011 9.783796 8.717388 7.449302 43 H 8.518327 9.747067 10.032098 9.150750 7.832835 31 32 33 34 35 31 C 0.000000 32 H 15.005967 0.000000 33 H 13.458569 4.166973 0.000000 34 H 10.007410 5.504131 6.080837 0.000000 35 H 9.852780 7.880559 6.996247 4.191200 0.000000 36 H 8.645942 6.865241 4.864258 3.963098 5.178135 37 H 6.621987 9.745318 9.770928 5.004972 7.557722 38 H 4.582941 11.781755 11.257410 6.905406 8.589083 39 H 2.675684 14.045638 13.147821 9.024891 9.916985 40 H 2.676307 13.175024 11.220750 8.448691 7.758396 41 H 4.595894 10.705890 8.914643 6.105311 5.945950 42 H 11.092646 5.195692 2.573310 4.785258 6.272274 43 H 11.397058 4.810911 3.530612 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591463 2.279711 0.000000 39 H 8.314098 4.705921 2.453798 0.000000 40 H 6.590585 6.321179 4.956565 4.303187 0.000000 41 H 4.194671 4.776301 4.296265 4.955353 2.475340 42 H 2.491785 7.491349 8.824412 10.690136 8.997609 43 H 3.227626 6.971430 8.519022 10.597366 9.609455 41 42 43 41 H 0.000000 42 H 6.657611 0.000000 43 H 7.235341 1.775805 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): 0.3258590 0.0643687 0.0619615 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 2863.8710600556 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 = 2863.8369121166 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000012 -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 1949. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3132 1139. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001345 -0.000000232 -0.000000100 2 9 -0.000000258 -0.000001671 0.000000007 3 9 -0.000001211 0.000001143 0.000000158 4 8 0.000001075 0.000000663 -0.000000074 5 1 0.000001216 0.000000742 -0.000000158 6 7 0.000000015 0.000001991 0.000000018 7 7 0.000000903 0.000001409 -0.000000095 8 7 0.000000279 0.000001787 -0.000000028 9 7 0.000000027 -0.000000128 -0.000000048 10 7 -0.000000984 -0.000001946 0.000000169 11 6 0.000000718 0.000001606 -0.000000101 12 6 -0.000000281 0.000002157 0.000000011 13 6 0.000000215 0.000001672 -0.000000005 14 6 0.000000390 0.000000933 -0.000000020 15 6 -0.000000326 0.000000303 0.000000016 16 6 0.000000022 -0.000000503 0.000000010 17 6 -0.000000454 -0.000000944 0.000000065 18 6 -0.000001294 -0.000000916 0.000000125 19 6 -0.000001472 -0.000000169 0.000000154 20 6 -0.000001035 0.000000460 0.000000037 21 6 0.000000089 0.000000504 0.000000039 22 6 0.000000369 0.000000099 -0.000000098 23 6 0.000001128 -0.000000717 -0.000000117 24 6 0.000000532 -0.000000617 -0.000000023 25 6 0.000000170 -0.000000890 -0.000000014 26 6 0.000000603 -0.000001231 -0.000000005 27 6 0.000000362 -0.000001404 -0.000000010 28 6 -0.000000427 -0.000001413 0.000000124 29 6 -0.000000936 -0.000001156 0.000000167 30 6 -0.000000591 -0.000000751 0.000000084 31 6 -0.000000690 -0.000001800 -0.000000162 32 1 0.000001055 0.000001444 -0.000000107 33 1 -0.000000726 0.000002387 0.000000038 34 1 0.000000593 -0.000000614 -0.000000050 35 1 -0.000001638 -0.000001319 0.000000147 36 1 -0.000000385 0.000000898 0.000000006 37 1 0.000001649 -0.000001063 -0.000000131 38 1 0.000001262 -0.000001303 -0.000000108 39 1 0.000000728 -0.000001787 -0.000000065 40 1 -0.000001482 -0.000001032 0.000000127 41 1 -0.000000941 -0.000000529 0.000000079 42 1 -0.000000294 0.000001902 0.000000012 43 1 0.000000681 0.000002033 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 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 0.000000196 RMS 0.000000042 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= -2.00D-11 DEPred=-1.84D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.54623322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431278D-03 Skip linear search -- no minimum in search direction. 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 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -2.58363 D41 2.44274 0.00000 0.00000 -0.00000 -0.00000 2.44274 D42 -0.10820 -0.00000 0.00000 -0.00000 -0.00000 -0.10820 D43 0.08114 0.00000 0.00000 0.00000 0.00000 0.08114 D44 2.67808 -0.00000 0.00000 0.00000 0.00000 2.67809 D45 -2.39961 -0.00000 0.00000 0.00000 0.00000 -2.39961 D46 0.19734 -0.00000 0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 0.00000 0.00000 0.00000 -2.87530 D48 0.28264 0.00000 0.00000 0.00000 0.00000 0.28264 D49 -0.25418 0.00000 0.00000 0.00000 0.00000 -0.25418 D50 2.90376 -0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 0.00000 0.00000 0.00000 0.00000 2.30954 D52 -0.81571 0.00000 0.00000 0.00000 0.00000 -0.81571 D53 0.02082 0.00000 0.00000 -0.00001 -0.00001 0.02081 D54 3.06522 0.00000 0.00000 -0.00000 -0.00000 3.06521 D55 -2.55057 -0.00000 0.00000 -0.00001 -0.00001 -2.55057 D56 0.49383 0.00000 0.00000 -0.00000 -0.00000 0.49382 D57 1.17527 -0.00000 0.00000 -0.00001 -0.00001 1.17527 D58 -2.06352 -0.00000 0.00000 -0.00000 -0.00000 -2.06352 D59 -0.23612 -0.00000 0.00000 -0.00000 -0.00000 -0.23612 D60 -2.57335 -0.00000 0.00000 -0.00000 -0.00000 -2.57335 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 -0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 0.00000 0.00000 0.00000 0.00000 2.79404 D74 -0.24743 -0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05164 -0.00000 0.00000 -0.00001 -0.00001 -0.05165 D76 3.07311 -0.00000 0.00000 -0.00001 -0.00001 3.07309 D77 1.28485 0.00000 0.00000 -0.00001 -0.00001 1.28485 D78 -1.87359 -0.00000 0.00000 -0.00001 -0.00001 -1.87360 D79 -2.66945 0.00000 0.00000 -0.00001 -0.00001 -2.66945 D80 0.45530 -0.00000 0.00000 -0.00001 -0.00001 0.45529 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95254 0.00000 0.00000 0.00001 0.00001 -2.95253 D86 0.18966 0.00000 0.00000 0.00001 0.00001 0.18967 D87 0.19961 0.00000 0.00000 0.00001 0.00001 0.19961 D88 -2.94138 -0.00000 0.00000 0.00001 0.00001 -2.94138 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.165009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726862 5.241257 7.313434 2 9 0 -1.081506 8.017116 3.886792 3 9 0 3.942193 9.708350 4.065607 4 8 0 3.113885 5.632795 4.849608 5 1 0 3.282266 5.418401 3.910354 6 7 0 5.206620 7.486690 0.927470 7 7 0 4.349764 6.049007 2.434289 8 7 0 4.957429 7.084193 3.062080 9 7 0 2.067071 7.504731 8.473853 10 7 0 -0.540153 9.410954 15.374043 11 6 0 4.523307 6.339382 1.157413 12 6 0 5.457242 7.928571 2.149226 13 6 0 4.960814 7.154195 4.513330 14 6 0 3.562559 6.916603 5.053947 15 6 0 2.450175 8.030541 4.955500 16 6 0 1.092318 7.559603 4.617119 17 6 0 0.152949 8.435537 4.211220 18 6 0 0.395469 9.854131 4.353709 19 6 0 1.685165 10.264582 4.333178 20 6 0 2.693322 9.394642 4.472574 21 6 0 3.119334 7.538006 6.306966 22 6 0 2.338051 6.871813 7.369171 23 6 0 1.066640 5.465555 8.879409 24 6 0 1.345855 6.720267 9.346057 25 6 0 0.942428 7.281846 10.649996 26 6 0 0.409207 6.470520 11.659522 27 6 0 0.024157 7.012953 12.874875 28 6 0 0.174726 8.386423 13.099358 29 6 0 0.712962 9.206850 12.101921 30 6 0 1.092403 8.653129 10.889286 31 6 0 -0.220542 8.953005 14.357369 32 1 0 4.144010 5.700269 0.373455 33 1 0 5.982896 8.833460 2.414355 34 1 0 0.856074 6.508030 4.713106 35 1 0 -0.443339 10.491802 4.627988 36 1 0 3.765166 8.310301 6.711896 37 1 0 0.508524 4.673583 9.356796 38 1 0 0.300936 5.402540 11.506825 39 1 0 -0.386403 6.377543 13.651134 40 1 0 0.830232 10.270055 12.277978 41 1 0 1.509588 9.282282 10.112317 42 1 0 5.360562 8.120299 4.807267 43 1 0 5.603782 6.364185 4.909209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228212 0.000000 3 F 5.950713 5.303753 0.000000 4 O 2.854395 4.920703 4.232128 0.000000 5 H 3.745879 5.079014 4.343186 0.978015 0.000000 6 N 7.611256 6.969897 4.047524 4.816600 4.108352 7 N 5.598046 5.956670 4.027171 2.744885 1.927689 8 N 5.648626 6.165974 2.987301 2.949655 2.510100 9 N 2.566248 5.587236 5.273012 4.211308 5.162847 10 N 9.354098 11.584160 12.168015 11.763937 12.726645 11 C 6.850005 6.455868 4.488344 4.014728 3.157068 12 C 6.914219 6.766255 3.022500 4.248997 3.759395 13 C 4.685974 6.135700 2.785992 2.416379 2.488791 14 C 3.358846 4.913321 2.985765 1.375219 1.905512 15 C 3.723323 3.689863 2.415175 2.490164 2.933936 16 C 3.612131 2.338420 3.611518 2.802388 3.143268 17 C 4.722748 1.343208 3.999953 4.126748 4.357321 18 C 5.640140 2.402933 3.561391 5.045333 5.310919 19 C 5.841015 3.592330 2.339906 4.874567 5.120057 20 C 5.123976 4.060794 1.350449 3.804014 4.058748 21 C 2.868276 4.871740 3.226636 2.398697 3.203594 22 C 1.742231 5.013188 4.640339 2.912950 3.868767 23 C 1.714200 6.004267 7.031558 4.523104 5.440838 24 C 2.542478 6.113713 6.599452 4.952432 5.915353 25 C 3.988983 7.097736 7.631558 6.409297 7.373603 26 C 4.704868 8.064088 8.979592 7.375092 8.331327 27 C 6.080111 9.111338 10.010963 8.709545 9.670600 28 C 6.765953 9.305153 9.876738 9.180387 10.144148 29 C 6.299486 8.492581 8.675355 8.434118 9.383785 30 C 4.982984 7.359709 7.469765 7.048866 7.997778 31 C 8.196736 10.547518 11.127411 10.608474 11.571655 32 H 7.363192 6.709496 5.453204 4.593654 3.651262 33 H 7.417460 7.262250 2.767044 4.940237 4.603699 34 H 3.020710 2.591207 4.492820 2.425362 2.778148 35 H 6.284076 2.660958 4.490318 6.026020 6.335181 36 H 3.733036 5.617597 2.998120 3.325856 4.055232 37 H 2.445799 6.605176 8.070665 5.293650 6.157282 38 H 4.432134 8.173864 9.336513 7.230784 8.160572 39 H 6.776687 9.925409 11.032378 9.501238 10.452840 40 H 7.123164 8.896206 8.800162 9.049858 9.978384 41 H 4.920451 6.860873 6.531601 6.602169 7.519063 42 H 5.270059 6.508315 2.254715 3.352167 3.524772 43 H 4.698060 6.962083 3.828314 2.595779 2.698454 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173432 6.618621 6.149659 0.000000 10 N 15.666258 14.235561 13.682896 7.618656 0.000000 11 C 1.355030 1.320927 2.090686 7.805218 15.400836 12 C 1.323162 2.200120 1.340183 7.188450 14.596643 13 C 3.609621 2.432536 1.452940 4.917557 12.381789 14 C 4.478365 2.869673 2.437475 3.778642 11.382373 15 C 4.911089 3.727120 3.281301 3.577995 10.926739 16 C 5.526871 4.202095 4.193237 3.978385 11.036479 17 C 6.101059 5.144538 5.121492 4.764483 11.226773 18 C 6.363259 5.813742 5.491115 5.028868 11.068855 19 C 5.631711 5.336379 4.736906 4.990773 11.295194 20 C 4.746020 4.253431 3.529001 4.469249 11.370912 21 C 5.770474 4.327667 3.756836 2.409100 9.955484 22 C 7.078296 5.392314 5.045520 1.301667 8.877459 23 C 9.190090 7.256644 7.183282 2.307288 7.767125 24 C 9.293305 7.566148 7.257016 1.377054 6.865379 25 C 10.618512 8.979291 8.586952 2.459694 5.389598 26 C 11.799352 10.040447 9.745712 3.737190 4.831677 27 C 13.031610 11.342218 10.983314 4.876920 3.509229 28 C 13.201679 11.689232 11.194507 5.074805 2.595169 29 C 12.166358 10.800991 10.209794 4.230094 3.509806 30 C 10.840901 9.427557 8.869337 2.846597 4.832451 31 C 14.559064 13.095065 12.565325 6.476606 1.159954 32 H 2.151133 2.100236 3.131390 8.554894 16.147080 33 H 2.151098 3.228110 2.128630 7.335988 14.520233 34 H 5.849450 4.196377 4.458583 4.074695 11.136964 35 H 7.392332 6.893808 6.575117 5.478634 10.800708 36 H 6.017948 4.873717 4.030630 2.576230 9.735502 37 H 10.051826 8.035423 8.076338 3.350232 7.729790 38 H 11.846188 9.955995 9.789004 4.091132 5.632955 39 H 13.942874 12.180182 11.882085 5.839035 3.491939 40 H 12.479340 11.273977 10.588496 4.862937 3.493083 41 H 10.062485 8.801862 8.150156 2.480935 5.648340 42 H 3.934207 3.308018 2.069229 4.966876 12.171318 43 H 4.155959 2.792333 2.085202 5.149355 12.511734 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054529 3.612660 1.517839 0.000000 15 C 4.645791 4.114369 2.695701 1.577323 0.000000 16 C 5.022966 5.027842 3.891065 2.589663 1.476502 17 C 5.728843 5.713525 4.984844 3.826590 2.448514 18 C 6.293554 5.847143 5.306365 4.376056 2.812374 19 C 5.792041 4.945216 4.520712 3.905519 2.442021 20 C 4.865568 3.896995 3.187912 2.689655 1.467348 21 C 5.470442 4.785933 2.599132 1.467190 1.586450 22 C 6.606419 6.172027 3.887731 2.619482 2.679744 23 C 8.505372 8.404713 6.089232 4.792631 4.887779 24 C 8.791768 8.376031 6.050742 4.834722 4.713102 25 C 10.189213 9.647014 7.336374 6.189850 5.938107 26 C 11.279952 10.865279 8.500153 7.333228 7.179353 27 C 12.569606 12.058040 9.711127 8.584666 8.344911 28 C 12.872863 12.166347 9.906811 8.852481 8.463258 29 C 11.938315 11.099474 8.935567 7.939733 7.448015 30 C 10.575154 9.796196 7.606854 6.570264 6.118903 31 C 14.267935 13.502794 11.268863 10.247558 9.817270 32 H 1.080241 3.137399 4.463142 4.870787 5.412429 33 H 3.151307 1.079551 2.875809 4.061997 4.425180 34 H 5.110773 5.455471 4.160087 2.758290 2.217645 35 H 7.345411 6.894293 6.352766 5.386159 3.812806 36 H 5.942355 4.881270 2.756782 2.175371 2.211875 37 H 9.280262 9.329192 7.031037 5.733478 5.866053 38 H 11.216792 10.978752 8.584389 7.387165 7.378717 39 H 13.423851 12.994144 10.615808 9.476102 9.294763 40 H 12.359449 11.379077 9.330598 8.420088 7.826769 41 H 9.896135 8.990402 6.912914 5.949642 5.389278 42 H 4.146577 2.666700 1.086073 2.177740 2.915542 43 H 3.904359 3.175891 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639099 3.741277 4.074198 3.658811 2.644537 22 C 3.098176 4.146390 4.664853 4.599391 3.857610 23 C 4.748980 5.607816 6.339718 6.639386 6.124052 24 C 4.809535 5.543621 5.970585 6.148680 5.720034 25 C 6.041127 6.588786 6.823418 7.024995 6.759443 26 C 7.158783 7.707409 8.051330 8.348550 8.088256 27 C 8.344479 8.780618 8.990019 9.289383 9.132117 28 C 8.571697 8.888300 8.870697 9.091470 9.043298 29 C 7.673304 7.948062 7.781681 7.900465 7.884417 30 C 6.366779 6.747331 6.681458 6.777219 6.654846 31 C 9.926613 10.166199 10.063037 10.287680 10.314786 32 H 5.547849 6.175654 6.866481 6.523671 5.705757 33 H 5.512951 6.113539 6.001851 4.919399 3.920777 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310008 2.181165 1.088785 2.160804 3.326643 36 H 3.477894 4.395131 4.393099 3.715362 2.709097 37 H 5.579827 6.384017 7.202898 7.607923 7.135640 38 H 7.262731 7.902330 8.425715 8.775919 8.434517 39 H 9.230239 9.676684 9.956912 10.306541 10.140688 40 H 8.130437 8.300406 7.947078 7.990669 8.072285 41 H 5.773988 6.113951 5.893203 5.864656 5.763728 42 H 4.309111 5.251084 5.278640 4.281501 2.974918 43 H 4.676286 5.872757 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721079 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779565 2.421903 28 C 7.451652 6.309443 5.209122 4.270233 2.794429 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133187 4.137141 3.768409 2.486313 1.400061 31 C 8.829835 7.727397 6.620211 5.705433 4.229644 32 H 6.295537 7.319429 9.048566 9.453976 10.879283 33 H 5.003060 6.456249 8.792570 8.603269 9.779550 34 H 2.953571 3.063212 4.299903 4.663600 5.987729 35 H 4.923060 5.324897 6.754093 6.299673 6.963386 36 H 1.085130 2.130239 4.480261 3.914088 4.953201 37 H 4.931806 3.482820 1.080097 2.211369 2.943412 38 H 6.288252 4.840329 2.737442 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953925 6.157756 5.889770 4.632821 3.404748 41 H 4.484917 3.744538 4.035304 2.679158 2.147676 42 H 2.758852 4.154232 6.485967 6.219210 7.372949 43 H 3.082866 4.119964 6.095546 6.159737 7.451641 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454162 3.720397 32 H 11.912907 13.228071 13.598502 12.713187 11.340829 33 H 11.050909 12.175521 12.169797 11.034516 9.786414 34 H 6.960875 8.219581 8.621010 7.867572 6.542361 35 H 8.144938 8.962817 8.750928 7.671233 6.703959 36 H 6.255099 7.325338 7.327805 6.258763 4.971095 37 H 2.922565 4.252546 5.282364 5.303584 4.304210 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613424 9.736002 9.783787 8.717382 7.449298 43 H 8.518312 9.747049 10.032081 9.150736 7.832824 31 32 33 34 35 31 C 0.000000 32 H 15.005981 0.000000 33 H 13.458548 4.166973 0.000000 34 H 10.007438 5.504142 6.080805 0.000000 35 H 9.852837 7.880585 6.996197 4.191200 0.000000 36 H 8.645935 6.865247 4.864245 3.963099 5.178140 37 H 6.621987 9.745320 9.770917 5.004981 7.557734 38 H 4.582941 11.781757 11.257393 6.905425 8.589117 39 H 2.675684 14.045644 13.147802 9.024916 9.917033 40 H 2.676306 13.175043 11.220731 8.448715 7.758447 41 H 4.595894 10.705907 8.914625 6.105328 5.945985 42 H 11.092636 5.195694 2.573310 4.785257 6.272275 43 H 11.397038 4.810902 3.530629 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591457 2.279714 0.000000 39 H 8.314091 4.705923 2.453799 0.000000 40 H 6.590580 6.321179 4.956565 4.303187 0.000000 41 H 4.194669 4.776300 4.296265 4.955353 2.475340 42 H 2.491786 7.491351 8.824404 10.690126 8.997603 43 H 3.227624 6.971429 8.519007 10.597347 9.609442 41 42 43 41 H 0.000000 42 H 6.657609 0.000000 43 H 7.235334 1.775805 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): 0.3258579 0.0643686 0.0619615 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 2863.8702899151 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 = 2863.8361419948 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000031 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 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3270 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001281 -0.000000338 -0.000000148 2 9 -0.000000209 -0.000001643 0.000000095 3 9 -0.000001190 0.000001131 -0.000000004 4 8 0.000001177 0.000000612 -0.000000163 5 1 0.000001185 0.000000873 -0.000000026 6 7 0.000000170 0.000002023 -0.000000051 7 7 0.000000572 0.000001607 -0.000000061 8 7 0.000000176 0.000001715 -0.000000152 9 7 0.000000019 -0.000000137 0.000000065 10 7 -0.000001035 -0.000001964 -0.000000072 11 6 0.000000570 0.000001679 0.000000038 12 6 0.000000077 0.000001938 0.000000025 13 6 0.000000283 0.000001713 -0.000000036 14 6 0.000000227 0.000000654 -0.000000137 15 6 0.000000016 0.000000339 0.000000064 16 6 -0.000000070 -0.000000450 -0.000000043 17 6 -0.000000563 -0.000001095 0.000000040 18 6 -0.000001150 -0.000000721 0.000000160 19 6 -0.000001587 -0.000000184 0.000000122 20 6 -0.000001096 0.000000454 0.000000107 21 6 -0.000000032 0.000000658 -0.000000098 22 6 0.000000471 0.000000028 0.000000088 23 6 0.000001349 -0.000000701 -0.000000064 24 6 0.000000427 -0.000000542 -0.000000068 25 6 0.000000225 -0.000000841 -0.000000005 26 6 0.000000730 -0.000001216 -0.000000159 27 6 0.000000284 -0.000001735 -0.000000059 28 6 -0.000000417 -0.000001510 -0.000000151 29 6 -0.000000782 -0.000000926 -0.000000105 30 6 -0.000000565 -0.000000950 -0.000000001 31 6 -0.000000844 -0.000001548 0.000000673 32 1 0.000000963 0.000001485 -0.000000105 33 1 -0.000000644 0.000002342 0.000000068 34 1 0.000000597 -0.000000658 -0.000000046 35 1 -0.000001641 -0.000001375 0.000000196 36 1 -0.000000414 0.000000913 0.000000079 37 1 0.000001630 -0.000001037 -0.000000166 38 1 0.000001229 -0.000001259 -0.000000102 39 1 0.000000653 -0.000001765 -0.000000026 40 1 -0.000001513 -0.000000995 0.000000174 41 1 -0.000000936 -0.000000540 0.000000116 42 1 -0.000000323 0.000001931 0.000000020 43 1 0.000000701 0.000002037 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 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 0.000000572 RMS 0.000000135 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= 6.05D-11 DEPred=-1.17D-11 R=-5.19D+00 Trust test=-5.19D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.02165500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18638 0.81362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 -0.00000 -0.00000 -0.00700 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 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 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 0.000070 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.956269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726885 5.241248 7.313441 2 9 0 -1.081509 8.017124 3.886827 3 9 0 3.942195 9.708344 4.065598 4 8 0 3.113887 5.632791 4.849606 5 1 0 3.282255 5.418404 3.910349 6 7 0 5.206621 7.486691 0.927462 7 7 0 4.349737 6.049021 2.434278 8 7 0 4.957424 7.084193 3.062072 9 7 0 2.067080 7.504727 8.473854 10 7 0 -0.540189 9.410966 15.374023 11 6 0 4.523284 6.339396 1.157402 12 6 0 5.457255 7.928563 2.149219 13 6 0 4.960816 7.154189 4.513321 14 6 0 3.562563 6.916598 5.053945 15 6 0 2.450181 8.030539 4.955507 16 6 0 1.092321 7.559605 4.617135 17 6 0 0.152950 8.435541 4.211246 18 6 0 0.395474 9.854134 4.353734 19 6 0 1.685172 10.264582 4.333193 20 6 0 2.693328 9.394639 4.472579 21 6 0 3.119346 7.538000 6.306968 22 6 0 2.338065 6.871807 7.369174 23 6 0 1.066659 5.465547 8.879415 24 6 0 1.345867 6.720262 9.346059 25 6 0 0.942432 7.281845 10.649994 26 6 0 0.409215 6.470519 11.659522 27 6 0 0.024155 7.012956 12.874872 28 6 0 0.174710 8.386429 13.099347 29 6 0 0.712942 9.206854 12.101907 30 6 0 1.092392 8.653131 10.889277 31 6 0 -0.220568 8.953013 14.357354 32 1 0 4.143973 5.700294 0.373443 33 1 0 5.982928 8.833440 2.414351 34 1 0 0.856075 6.508032 4.713123 35 1 0 -0.443329 10.491807 4.628022 36 1 0 3.765182 8.310292 6.711896 37 1 0 0.508546 4.673575 9.356804 38 1 0 0.300955 5.402537 11.506831 39 1 0 -0.386401 6.377546 13.651133 40 1 0 0.830201 10.270062 12.277959 41 1 0 1.509574 9.282283 10.112306 42 1 0 5.360567 8.120292 4.807260 43 1 0 5.603784 6.364177 4.909195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228217 0.000000 3 F 5.950717 5.303752 0.000000 4 O 2.854394 4.920704 4.232127 0.000000 5 H 3.745878 5.079009 4.343180 0.978015 0.000000 6 N 7.611262 6.969919 4.047519 4.816606 4.108359 7 N 5.598043 5.956656 4.027150 2.744883 1.927688 8 N 5.648626 6.165978 2.987293 2.949657 2.510103 9 N 2.566248 5.587216 5.273016 4.211309 5.162845 10 N 9.354098 11.584105 12.168018 11.763937 12.726643 11 C 6.850007 6.455868 4.488327 4.014731 3.157071 12 C 6.914225 6.766280 3.022505 4.249003 3.759401 13 C 4.685971 6.135702 2.785992 2.416379 2.488794 14 C 3.358844 4.913321 2.985765 1.375218 1.905511 15 C 3.723326 3.689863 2.415175 2.490164 2.933931 16 C 3.612135 2.338420 3.611517 2.802389 3.143262 17 C 4.722753 1.343208 3.999953 4.126749 4.357316 18 C 5.640146 2.402934 3.561391 5.045334 5.310913 19 C 5.841020 3.592330 2.339906 4.874566 5.120050 20 C 5.123980 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871737 3.226641 2.398698 3.203593 22 C 1.742231 5.013181 4.640344 2.912951 3.868766 23 C 1.714200 6.004257 7.031562 4.523104 5.440837 24 C 2.542478 6.113692 6.599456 4.952432 5.915352 25 C 3.988983 7.097704 7.631562 6.409297 7.373602 26 C 4.704868 8.064059 8.979596 7.375093 8.331326 27 C 6.080111 9.111301 10.010967 8.709546 9.670599 28 C 6.765953 9.305106 9.876741 9.180387 10.144146 29 C 6.299486 8.492530 8.675357 8.434118 9.383782 30 C 4.982984 7.359664 7.469768 7.048866 7.997774 31 C 8.196736 10.547466 11.127414 10.608474 11.571653 32 H 7.363193 6.709488 5.453182 4.593656 3.651263 33 H 7.417468 7.262287 2.767068 4.940245 4.603707 34 H 3.020713 2.591207 4.492819 2.425363 2.778144 35 H 6.284082 2.660958 4.490318 6.026020 6.335175 36 H 3.733034 5.617595 2.998128 3.325857 4.055232 37 H 2.445799 6.605168 8.070669 5.293650 6.157281 38 H 4.432134 8.173845 9.336517 7.230785 8.160573 39 H 6.776687 9.925375 11.032381 9.501239 10.452840 40 H 7.123163 8.896149 8.800165 9.049858 9.978380 41 H 4.920451 6.860826 6.531604 6.602168 7.519058 42 H 5.270055 6.508316 2.254717 3.352167 3.524773 43 H 4.698055 6.962084 3.828314 2.595779 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618616 6.149660 0.000000 10 N 15.666262 14.235555 13.682900 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400831 12 C 1.323162 2.200120 1.340183 7.188457 14.596653 13 C 3.609621 2.432536 1.452941 4.917560 12.381798 14 C 4.478370 2.869667 2.437475 3.778642 11.382374 15 C 4.911097 3.727106 3.281300 3.577989 10.926727 16 C 5.526886 4.202081 4.193239 3.978372 11.036451 17 C 6.101077 5.144523 5.121495 4.764466 11.226731 18 C 6.363274 5.813724 5.491115 5.028853 11.068813 19 C 5.631721 5.336360 4.736903 4.990764 11.295168 20 C 4.746026 4.253413 3.528997 4.469245 11.370900 21 C 5.770479 4.327660 3.756836 2.409101 9.955485 22 C 7.078301 5.392309 5.045521 1.301667 8.877459 23 C 9.190096 7.256640 7.183282 2.307288 7.767124 24 C 9.293310 7.566143 7.257017 1.377054 6.865379 25 C 10.618516 8.979285 8.586954 2.459694 5.389598 26 C 11.799357 10.040444 9.745715 3.737190 4.831678 27 C 13.031614 11.342214 10.983317 4.876920 3.509229 28 C 13.201683 11.689227 11.194510 5.074806 2.595170 29 C 12.166361 10.800983 10.209796 4.230095 3.509806 30 C 10.840904 9.427549 8.869339 2.846597 4.832451 31 C 14.559068 13.095060 12.565328 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554889 16.147070 33 H 2.151098 3.228110 2.128630 7.336001 14.520250 34 H 5.849466 4.196367 4.458586 4.074682 11.136937 35 H 7.392348 6.893790 6.575117 5.478615 10.800654 36 H 6.017951 4.873712 4.030630 2.576233 9.735509 37 H 10.051832 8.035419 8.076338 3.350232 7.729789 38 H 11.846194 9.955993 9.789006 4.091132 5.632956 39 H 13.942880 12.180179 11.882089 5.839035 3.491939 40 H 12.479342 11.273969 10.588499 4.862938 3.493083 41 H 10.062488 8.801853 8.150158 2.480936 5.648341 42 H 3.934206 3.308017 2.069228 4.966878 12.171328 43 H 4.155956 2.792341 2.085203 5.149361 12.511752 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612667 1.517839 0.000000 15 C 4.645785 4.114382 2.695701 1.577323 0.000000 16 C 5.022964 5.027861 3.891065 2.589663 1.476502 17 C 5.728840 5.713548 4.984845 3.826590 2.448515 18 C 6.293547 5.847164 5.306365 4.376056 2.812375 19 C 5.792030 4.945233 4.520711 3.905519 2.442020 20 C 4.865557 3.897008 3.187911 2.689655 1.467348 21 C 5.470440 4.785940 2.599132 1.467190 1.586450 22 C 6.606418 6.172034 3.887731 2.619482 2.679742 23 C 8.505372 8.404719 6.089231 4.792630 4.887778 24 C 8.791766 8.376038 6.050744 4.834722 4.713097 25 C 10.189210 9.647022 7.336379 6.189851 5.938100 26 C 11.279951 10.865287 8.500157 7.333229 7.179347 27 C 12.569604 12.058048 9.711132 8.584667 8.344904 28 C 12.872859 12.166356 9.906819 8.852482 8.463248 29 C 11.938309 11.099483 8.935575 7.939734 7.448003 30 C 10.575149 9.796204 7.606861 6.570265 6.118892 31 C 14.267931 13.502804 11.268872 10.247559 9.817259 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062007 4.425203 34 H 5.110774 5.455489 4.160088 2.758289 2.217646 35 H 7.345405 6.894315 6.352765 5.386158 3.812806 36 H 5.942352 4.881275 2.756781 2.175371 2.211875 37 H 9.280262 9.329198 7.031036 5.733477 5.866052 38 H 11.216794 10.978758 8.584391 7.387165 7.378714 39 H 13.423851 12.994152 10.615814 9.476103 9.294756 40 H 12.359441 11.379086 9.330608 8.420089 7.826756 41 H 9.896127 8.990411 6.912921 5.949642 5.389265 42 H 4.146576 2.666700 1.086073 2.177740 2.915540 43 H 3.904362 3.175884 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741275 4.074197 3.658811 2.644539 22 C 3.098171 4.146384 4.664849 4.599389 3.857611 23 C 4.748975 5.607810 6.339714 6.639385 6.124053 24 C 4.809523 5.543604 5.970570 6.148672 5.720031 25 C 6.041109 6.588761 6.823395 7.024981 6.759437 26 C 7.158768 7.707387 8.051309 8.348538 8.088251 27 C 8.344461 8.780590 8.989992 9.289367 9.132110 28 C 8.571673 8.888264 8.870662 9.091448 9.043288 29 C 7.673277 7.948022 7.781641 7.900439 7.884405 30 C 6.366754 6.747295 6.681423 6.777197 6.654836 31 C 9.926587 10.166160 10.062998 10.287656 10.314775 32 H 5.547841 6.175643 6.866466 6.523653 5.705741 33 H 5.512980 6.113575 6.001888 4.919433 3.920805 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395129 4.393097 3.715363 2.709100 37 H 5.579823 6.384011 7.202894 7.607922 7.135641 38 H 7.262721 7.902315 8.425701 8.775912 8.434515 39 H 9.230222 9.676658 9.956888 10.306526 10.140682 40 H 8.130406 8.300361 7.947032 7.990639 8.072271 41 H 5.773961 6.113912 5.893163 5.864631 5.763716 42 H 4.309111 5.251084 5.278640 4.281501 2.974918 43 H 4.676286 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721079 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779565 2.421904 28 C 7.451653 6.309443 5.209122 4.270233 2.794429 29 C 6.492856 5.521978 4.950450 3.765426 2.422061 30 C 5.133188 4.137141 3.768408 2.486313 1.400061 31 C 8.829836 7.727398 6.620211 5.705433 4.229644 32 H 6.295533 7.319426 9.048565 9.453972 10.879277 33 H 5.003071 6.456260 8.792579 8.603280 9.779563 34 H 2.953569 3.063206 4.299896 4.663586 5.987711 35 H 4.923057 5.324891 6.754087 6.299655 6.963356 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288252 4.840328 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953926 6.157756 5.889769 4.632821 3.404748 41 H 4.484918 3.744538 4.035303 2.679158 2.147676 42 H 2.758850 4.154231 6.485966 6.219212 7.372954 43 H 3.082866 4.119965 6.095546 6.159742 7.451650 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912903 13.228065 13.598493 12.713175 11.340818 33 H 11.050921 12.175534 12.169813 11.034533 9.786430 34 H 6.960859 8.219561 8.620985 7.867545 6.542337 35 H 8.144912 8.962783 8.750882 7.671182 6.703915 36 H 6.255101 7.325342 7.327811 6.258771 4.971102 37 H 2.922565 4.252545 5.282363 5.303583 4.304209 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736008 9.783795 8.717391 7.449306 43 H 8.518320 9.747060 10.032096 9.150752 7.832838 31 32 33 34 35 31 C 0.000000 32 H 15.005971 0.000000 33 H 13.458564 4.166973 0.000000 34 H 10.007411 5.504138 6.080830 0.000000 35 H 9.852786 7.880570 6.996235 4.191200 0.000000 36 H 8.645942 6.865243 4.864254 3.963097 5.178137 37 H 6.621986 9.745320 9.770925 5.004975 7.557729 38 H 4.582941 11.781757 11.257402 6.905415 8.589100 39 H 2.675684 14.045640 13.147814 9.024899 9.917001 40 H 2.676306 13.175028 11.220750 8.448685 7.758388 41 H 4.595894 10.705894 8.914643 6.105302 5.945935 42 H 11.092645 5.195693 2.573310 4.785257 6.272274 43 H 11.397055 4.810908 3.530617 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591458 2.279715 0.000000 39 H 8.314094 4.705923 2.453799 0.000000 40 H 6.590589 6.321177 4.956565 4.303187 0.000000 41 H 4.194678 4.776299 4.296265 4.955353 2.475340 42 H 2.491785 7.491349 8.824405 10.690131 8.997615 43 H 3.227624 6.971428 8.519012 10.597357 9.609460 41 42 43 41 H 0.000000 42 H 6.657618 0.000000 43 H 7.235348 1.775805 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): 0.3258587 0.0643687 0.0619615 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 2863.8708545141 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 = 2863.8367065805 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000017 -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 2491. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3451 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2703 2502. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001323 -0.000000232 -0.000000132 2 9 -0.000000290 -0.000001671 0.000000037 3 9 -0.000001240 0.000001146 0.000000102 4 8 0.000001070 0.000000647 -0.000000086 5 1 0.000001205 0.000000758 -0.000000151 6 7 0.000000014 0.000001967 -0.000000031 7 7 0.000000873 0.000001491 -0.000000079 8 7 0.000000252 0.000001767 0.000000035 9 7 0.000000070 -0.000000157 -0.000000009 10 7 -0.000000983 -0.000001979 0.000000063 11 6 0.000000667 0.000001652 -0.000000144 12 6 -0.000000196 0.000002070 0.000000042 13 6 0.000000249 0.000001681 -0.000000023 14 6 0.000000423 0.000000929 -0.000000047 15 6 -0.000000321 0.000000225 0.000000029 16 6 0.000000039 -0.000000492 0.000000001 17 6 -0.000000420 -0.000000965 0.000000055 18 6 -0.000001332 -0.000000900 0.000000120 19 6 -0.000001510 -0.000000071 0.000000148 20 6 -0.000000915 0.000000390 0.000000072 21 6 -0.000000024 0.000000569 -0.000000003 22 6 0.000000445 0.000000063 -0.000000032 23 6 0.000001201 -0.000000718 -0.000000085 24 6 0.000000480 -0.000000575 -0.000000044 25 6 0.000000195 -0.000000889 -0.000000001 26 6 0.000000653 -0.000001220 -0.000000061 27 6 0.000000356 -0.000001555 -0.000000058 28 6 -0.000000418 -0.000001440 0.000000022 29 6 -0.000000878 -0.000001078 0.000000054 30 6 -0.000000584 -0.000000808 0.000000055 31 6 -0.000000779 -0.000001656 0.000000190 32 1 0.000001037 0.000001449 -0.000000109 33 1 -0.000000718 0.000002390 0.000000049 34 1 0.000000595 -0.000000610 -0.000000049 35 1 -0.000001631 -0.000001338 0.000000162 36 1 -0.000000410 0.000000920 0.000000032 37 1 0.000001633 -0.000001063 -0.000000143 38 1 0.000001237 -0.000001284 -0.000000109 39 1 0.000000695 -0.000001784 -0.000000041 40 1 -0.000001490 -0.000001017 0.000000147 41 1 -0.000000943 -0.000000531 0.000000089 42 1 -0.000000312 0.000001891 0.000000013 43 1 0.000000684 0.000002029 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 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 0.000000087 RMS 0.000000017 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= -8.64D-11 DEPred=-5.96D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.60296864D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 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0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.755725D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726894 5.241244 7.313444 2 9 0 -1.081508 8.017130 3.886842 3 9 0 3.942199 9.708342 4.065598 4 8 0 3.113887 5.632790 4.849605 5 1 0 3.282252 5.418404 3.910346 6 7 0 5.206616 7.486692 0.927459 7 7 0 4.349730 6.049023 2.434274 8 7 0 4.957421 7.084192 3.062068 9 7 0 2.067085 7.504725 8.473854 10 7 0 -0.540205 9.410970 15.374014 11 6 0 4.523276 6.339399 1.157398 12 6 0 5.457253 7.928561 2.149216 13 6 0 4.960817 7.154186 4.513318 14 6 0 3.562565 6.916596 5.053944 15 6 0 2.450185 8.030539 4.955510 16 6 0 1.092323 7.559607 4.617142 17 6 0 0.152952 8.435545 4.211257 18 6 0 0.395479 9.854138 4.353747 19 6 0 1.685177 10.264583 4.333201 20 6 0 2.693332 9.394639 4.472583 21 6 0 3.119353 7.537997 6.306969 22 6 0 2.338072 6.871804 7.369176 23 6 0 1.066666 5.465544 8.879416 24 6 0 1.345872 6.720260 9.346060 25 6 0 0.942433 7.281844 10.649993 26 6 0 0.409221 6.470518 11.659523 27 6 0 0.024157 7.012956 12.874871 28 6 0 0.174703 8.386431 13.099342 29 6 0 0.712930 9.206857 12.101900 30 6 0 1.092385 8.653132 10.889271 31 6 0 -0.220580 8.953017 14.357346 32 1 0 4.143961 5.700299 0.373439 33 1 0 5.982929 8.833437 2.414348 34 1 0 0.856076 6.508034 4.713130 35 1 0 -0.443323 10.491811 4.628038 36 1 0 3.765191 8.310288 6.711897 37 1 0 0.508552 4.673572 9.356805 38 1 0 0.300968 5.402535 11.506835 39 1 0 -0.386396 6.377546 13.651133 40 1 0 0.830182 10.270066 12.277948 41 1 0 1.509563 9.282285 10.112299 42 1 0 5.360570 8.120287 4.807256 43 1 0 5.603786 6.364172 4.909188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228219 0.000000 3 F 5.950718 5.303752 0.000000 4 O 2.854393 4.920705 4.232127 0.000000 5 H 3.745877 5.079009 4.343179 0.978015 0.000000 6 N 7.611262 6.969923 4.047517 4.816607 4.108359 7 N 5.598042 5.956656 4.027148 2.744883 1.927688 8 N 5.648625 6.165979 2.987292 2.949657 2.510103 9 N 2.566248 5.587207 5.273016 4.211309 5.162845 10 N 9.354098 11.584080 12.168017 11.763938 12.726643 11 C 6.850007 6.455869 4.488324 4.014731 3.157071 12 C 6.914225 6.766283 3.022504 4.249004 3.759402 13 C 4.685970 6.135702 2.785992 2.416379 2.488794 14 C 3.358844 4.913321 2.985766 1.375218 1.905511 15 C 3.723327 3.689863 2.415175 2.490164 2.933931 16 C 3.612137 2.338420 3.611517 2.802389 3.143262 17 C 4.722755 1.343208 3.999952 4.126749 4.357316 18 C 5.640147 2.402934 3.561391 5.045334 5.310913 19 C 5.841021 3.592330 2.339906 4.874566 5.120050 20 C 5.123981 4.060794 1.350449 3.804014 4.058741 21 C 2.868276 4.871737 3.226642 2.398698 3.203593 22 C 1.742231 5.013178 4.640344 2.912951 3.868765 23 C 1.714200 6.004253 7.031562 4.523104 5.440836 24 C 2.542478 6.113682 6.599456 4.952432 5.915351 25 C 3.988983 7.097689 7.631562 6.409297 7.373601 26 C 4.704868 8.064048 8.979596 7.375093 8.331326 27 C 6.080111 9.111286 10.010966 8.709546 9.670599 28 C 6.765953 9.305085 9.876741 9.180387 10.144145 29 C 6.299486 8.492505 8.675356 8.434118 9.383781 30 C 4.982983 7.359642 7.469767 7.048866 7.997773 31 C 8.196736 10.547443 11.127413 10.608475 11.571652 32 H 7.363193 6.709489 5.453178 4.593656 3.651263 33 H 7.417468 7.262291 2.767069 4.940245 4.603707 34 H 3.020714 2.591207 4.492819 2.425364 2.778144 35 H 6.284083 2.660958 4.490318 6.026020 6.335175 36 H 3.733034 5.617594 2.998130 3.325857 4.055232 37 H 2.445799 6.605163 8.070669 5.293649 6.157280 38 H 4.432134 8.173839 9.336517 7.230785 8.160573 39 H 6.776687 9.925362 11.032381 9.501240 10.452840 40 H 7.123163 8.896120 8.800164 9.049858 9.978378 41 H 4.920450 6.860801 6.531603 6.602168 7.519057 42 H 5.270054 6.508316 2.254718 3.352167 3.524773 43 H 4.698053 6.962085 3.828314 2.595779 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618615 6.149660 0.000000 10 N 15.666262 14.235555 13.682902 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188458 14.596655 13 C 3.609621 2.432537 1.452941 4.917561 12.381803 14 C 4.478370 2.869666 2.437475 3.778643 11.382375 15 C 4.911097 3.727104 3.281300 3.577987 10.926722 16 C 5.526887 4.202080 4.193240 3.978367 11.036439 17 C 6.101079 5.144522 5.121495 4.764459 11.226712 18 C 6.363276 5.813723 5.491116 5.028846 11.068794 19 C 5.631722 5.336358 4.736903 4.990759 11.295155 20 C 4.746026 4.253411 3.528997 4.469243 11.370894 21 C 5.770479 4.327659 3.756836 2.409101 9.955486 22 C 7.078301 5.392309 5.045520 1.301667 8.877459 23 C 9.190096 7.256640 7.183282 2.307288 7.767124 24 C 9.293310 7.566142 7.257017 1.377054 6.865379 25 C 10.618516 8.979285 8.586955 2.459694 5.389598 26 C 11.799357 10.040443 9.745715 3.737190 4.831678 27 C 13.031614 11.342214 10.983318 4.876919 3.509229 28 C 13.201683 11.689226 11.194512 5.074806 2.595170 29 C 12.166360 10.800982 10.209798 4.230095 3.509806 30 C 10.840904 9.427548 8.869340 2.846598 4.832451 31 C 14.559068 13.095059 12.565330 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147066 33 H 2.151098 3.228110 2.128630 7.336002 14.520254 34 H 5.849468 4.196367 4.458587 4.074676 11.136925 35 H 7.392349 6.893789 6.575117 5.478607 10.800630 36 H 6.017951 4.873711 4.030630 2.576235 9.735513 37 H 10.051832 8.035418 8.076338 3.350232 7.729788 38 H 11.846194 9.955993 9.789005 4.091131 5.632956 39 H 13.942880 12.180179 11.882089 5.839035 3.491939 40 H 12.479341 11.273968 10.588501 4.862939 3.493083 41 H 10.062487 8.801852 8.150159 2.480937 5.648341 42 H 3.934206 3.308017 2.069228 4.966880 12.171334 43 H 4.155956 2.792342 2.085203 5.149364 12.511761 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612667 1.517839 0.000000 15 C 4.645784 4.114383 2.695700 1.577323 0.000000 16 C 5.022964 5.027862 3.891066 2.589663 1.476502 17 C 5.728840 5.713550 4.984846 3.826590 2.448514 18 C 6.293547 5.847167 5.306365 4.376055 2.812374 19 C 5.792029 4.945235 4.520711 3.905519 2.442020 20 C 4.865556 3.897009 3.187911 2.689655 1.467348 21 C 5.470440 4.785941 2.599132 1.467190 1.586450 22 C 6.606417 6.172034 3.887731 2.619482 2.679742 23 C 8.505371 8.404719 6.089231 4.792630 4.887777 24 C 8.791765 8.376038 6.050745 4.834722 4.713095 25 C 10.189209 9.647023 7.336381 6.189851 5.938096 26 C 11.279950 10.865287 8.500158 7.333228 7.179345 27 C 12.569603 12.058049 9.711135 8.584667 8.344900 28 C 12.872857 12.166357 9.906823 8.852483 8.463243 29 C 11.938307 11.099485 8.935580 7.939735 7.447998 30 C 10.575147 9.796206 7.606865 6.570266 6.118886 31 C 14.267929 13.502805 11.268876 10.247560 9.817254 32 H 1.080241 3.137399 4.463142 4.870783 5.412418 33 H 3.151307 1.079551 2.875808 4.062008 4.425204 34 H 5.110775 5.455491 4.160088 2.758289 2.217646 35 H 7.345404 6.894317 6.352765 5.386158 3.812806 36 H 5.942352 4.881275 2.756781 2.175371 2.211875 37 H 9.280262 9.329198 7.031037 5.733477 5.866051 38 H 11.216793 10.978758 8.584391 7.387165 7.378713 39 H 13.423850 12.994152 10.615815 9.476103 9.294754 40 H 12.359439 11.379089 9.330613 8.420090 7.826749 41 H 9.896125 8.990413 6.912926 5.949643 5.389259 42 H 4.146576 2.666700 1.086073 2.177739 2.915540 43 H 3.904363 3.175883 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074196 3.658810 2.644539 22 C 3.098169 4.146382 4.664847 4.599388 3.857610 23 C 4.748973 5.607806 6.339711 6.639383 6.124052 24 C 4.809517 5.543597 5.970563 6.148667 5.720029 25 C 6.041102 6.588750 6.823384 7.024974 6.759433 26 C 7.158763 7.707378 8.051301 8.348533 8.088249 27 C 8.344453 8.780578 8.989981 9.289359 9.132106 28 C 8.571662 8.888248 8.870645 9.091437 9.043282 29 C 7.673264 7.948003 7.781621 7.900426 7.884398 30 C 6.366742 6.747278 6.681405 6.777185 6.654830 31 C 9.926575 10.166142 10.062980 10.287644 10.314769 32 H 5.547841 6.175643 6.866465 6.523651 5.705738 33 H 5.512982 6.113578 6.001891 4.919436 3.920807 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395129 4.393097 3.715363 2.709100 37 H 5.579820 6.384008 7.202891 7.607920 7.135640 38 H 7.262718 7.902311 8.425698 8.775909 8.434513 39 H 9.230216 9.676649 9.956878 10.306519 10.140679 40 H 8.130391 8.300339 7.947008 7.990623 8.072263 41 H 5.773947 6.113891 5.893142 5.864616 5.763708 42 H 4.309111 5.251084 5.278639 4.281500 2.974917 43 H 4.676286 5.872758 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492857 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295533 7.319426 9.048564 9.453970 10.879275 33 H 5.003072 6.456261 8.792579 8.603281 9.779565 34 H 2.953569 3.063204 4.299893 4.663581 5.987703 35 H 4.923057 5.324889 6.754084 6.299647 6.963343 36 H 1.085130 2.130239 4.480261 3.914091 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840328 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953927 6.157757 5.889769 4.632821 3.404748 41 H 4.484919 3.744539 4.035302 2.679158 2.147676 42 H 2.758850 4.154231 6.485966 6.219213 7.372956 43 H 3.082866 4.119965 6.095547 6.159745 7.451655 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912902 13.228063 13.598490 12.713171 11.340815 33 H 11.050922 12.175535 12.169816 11.034537 9.786433 34 H 6.960853 8.219553 8.620975 7.867532 6.542325 35 H 8.144902 8.962769 8.750862 7.671157 6.703893 36 H 6.255101 7.325343 7.327814 6.258775 4.971106 37 H 2.922566 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736010 9.783800 8.717397 7.449311 43 H 8.518323 9.747065 10.032103 9.150761 7.832845 31 32 33 34 35 31 C 0.000000 32 H 15.005968 0.000000 33 H 13.458568 4.166973 0.000000 34 H 10.007400 5.504138 6.080832 0.000000 35 H 9.852764 7.880569 6.996238 4.191200 0.000000 36 H 8.645945 6.865243 4.864255 3.963097 5.178136 37 H 6.621985 9.745319 9.770926 5.004972 7.557725 38 H 4.582941 11.781756 11.257402 6.905412 8.589095 39 H 2.675684 14.045639 13.147816 9.024892 9.916989 40 H 2.676306 13.175024 11.220754 8.448671 7.758358 41 H 4.595894 10.705889 8.914646 6.105288 5.945909 42 H 11.092650 5.195692 2.573310 4.785257 6.272273 43 H 11.397063 4.810909 3.530616 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591457 2.279716 0.000000 39 H 8.314095 4.705923 2.453799 0.000000 40 H 6.590595 6.321176 4.956566 4.303187 0.000000 41 H 4.194683 4.776298 4.296265 4.955353 2.475340 42 H 2.491784 7.491349 8.824404 10.690132 8.997622 43 H 3.227624 6.971429 8.519012 10.597361 9.609470 41 42 43 41 H 0.000000 42 H 6.657625 0.000000 43 H 7.235357 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8711628429 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 = 2863.8370149017 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3211. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001322 -0.000000243 -0.000000118 2 9 -0.000000256 -0.000001670 0.000000001 3 9 -0.000001263 0.000001143 0.000000157 4 8 0.000001074 0.000000648 -0.000000078 5 1 0.000001211 0.000000757 -0.000000151 6 7 0.000000046 0.000001957 0.000000005 7 7 0.000000875 0.000001492 -0.000000079 8 7 0.000000276 0.000001776 -0.000000016 9 7 0.000000050 -0.000000143 -0.000000023 10 7 -0.000000942 -0.000001987 0.000000100 11 6 0.000000723 0.000001603 -0.000000137 12 6 -0.000000274 0.000002130 0.000000032 13 6 0.000000221 0.000001676 -0.000000050 14 6 0.000000441 0.000000961 -0.000000001 15 6 -0.000000337 0.000000226 0.000000056 16 6 0.000000002 -0.000000467 -0.000000001 17 6 -0.000000439 -0.000000991 0.000000068 18 6 -0.000001309 -0.000000889 0.000000103 19 6 -0.000001504 -0.000000146 0.000000134 20 6 -0.000000906 0.000000434 0.000000065 21 6 0.000000005 0.000000573 -0.000000012 22 6 0.000000392 0.000000078 -0.000000068 23 6 0.000001161 -0.000000702 -0.000000109 24 6 0.000000510 -0.000000598 -0.000000009 25 6 0.000000172 -0.000000880 -0.000000021 26 6 0.000000600 -0.000001204 -0.000000063 27 6 0.000000323 -0.000001557 -0.000000058 28 6 -0.000000398 -0.000001454 0.000000036 29 6 -0.000000833 -0.000001083 0.000000066 30 6 -0.000000562 -0.000000812 0.000000070 31 6 -0.000000799 -0.000001659 0.000000135 32 1 0.000001046 0.000001437 -0.000000107 33 1 -0.000000713 0.000002380 0.000000047 34 1 0.000000594 -0.000000617 -0.000000051 35 1 -0.000001641 -0.000001329 0.000000145 36 1 -0.000000414 0.000000908 0.000000027 37 1 0.000001651 -0.000001062 -0.000000141 38 1 0.000001211 -0.000001279 -0.000000115 39 1 0.000000683 -0.000001774 -0.000000052 40 1 -0.000001452 -0.000001024 0.000000165 41 1 -0.000000918 -0.000000538 0.000000104 42 1 -0.000000302 0.000001894 0.000000017 43 1 0.000000674 0.000002035 -0.000000072 ------------------------------------------------------------------- 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 0.000000250 RMS 0.000000055 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 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.43033557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 -0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00001 0.00001 2.07615 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A31 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 0.00000 0.00000 -0.00000 -0.00000 2.11629 A41 2.05825 0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12874 -0.00000 0.00000 0.00001 0.00001 2.12874 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19514 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 -0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00651 D2 3.13211 0.00000 0.00000 0.00000 0.00000 3.13212 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12303 0.00000 0.00000 0.00001 0.00001 3.12304 D5 -0.84908 -0.00000 0.00000 -0.00000 -0.00000 -0.84908 D6 1.67929 -0.00000 0.00000 -0.00000 -0.00000 1.67929 D7 2.90133 0.00000 0.00000 -0.00000 -0.00000 2.90133 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 0.00000 0.00000 -0.00000 -0.00000 3.11780 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11955 -0.00000 0.00000 0.00001 0.00001 -3.11955 D19 0.02016 -0.00000 0.00000 0.00001 0.00001 0.02017 D20 -0.84154 -0.00000 0.00000 -0.00001 -0.00001 -0.84155 D21 -2.99562 -0.00000 0.00000 -0.00001 -0.00001 -2.99563 D22 1.21466 -0.00000 0.00000 -0.00001 -0.00001 1.21465 D23 2.27152 -0.00000 0.00000 -0.00002 -0.00002 2.27150 D24 0.11744 -0.00000 0.00000 -0.00002 -0.00002 0.11742 D25 -1.95546 0.00000 0.00000 -0.00002 -0.00002 -1.95548 D26 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 -0.00000 -0.00000 -3.13015 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 -0.00001 -0.00001 -3.13480 D30 1.17761 -0.00000 0.00000 0.00001 0.00001 1.17762 D31 -1.30774 -0.00000 0.00000 0.00001 0.00001 -1.30773 D32 -2.61352 -0.00000 0.00000 0.00001 0.00001 -2.61352 D33 -2.99422 0.00000 0.00000 0.00001 0.00001 -2.99422 D34 0.80361 0.00000 0.00000 0.00001 0.00001 0.80362 D35 -0.50217 -0.00000 0.00000 0.00001 0.00001 -0.50217 D36 -0.89704 -0.00000 0.00000 0.00001 0.00001 -0.89704 D37 2.90079 -0.00000 0.00000 0.00001 0.00001 2.90080 D38 1.59501 -0.00000 0.00000 0.00001 0.00001 1.59501 D39 -0.03269 -0.00000 0.00000 -0.00001 -0.00001 -0.03270 D40 -2.58363 0.00000 0.00000 -0.00001 -0.00001 -2.58364 D41 2.44274 0.00000 0.00000 -0.00001 -0.00001 2.44273 D42 -0.10820 0.00000 0.00000 -0.00001 -0.00001 -0.10821 D43 0.08114 -0.00000 0.00000 0.00001 0.00001 0.08115 D44 2.67808 -0.00000 0.00000 0.00001 0.00001 2.67809 D45 -2.39961 -0.00000 0.00000 0.00001 0.00001 -2.39960 D46 0.19734 -0.00000 0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 0.00000 0.00001 0.00001 -2.87529 D48 0.28264 0.00000 0.00000 0.00001 0.00001 0.28265 D49 -0.25418 0.00000 0.00000 0.00000 0.00000 -0.25418 D50 2.90376 -0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 0.00000 0.00000 0.00001 0.00001 2.30955 D52 -0.81571 0.00000 0.00000 0.00000 0.00000 -0.81570 D53 0.02082 -0.00000 0.00000 -0.00001 -0.00001 0.02081 D54 3.06521 -0.00000 0.00000 -0.00001 -0.00001 3.06521 D55 -2.55057 -0.00000 0.00000 -0.00000 -0.00000 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17527 -0.00000 0.00000 -0.00001 -0.00001 1.17526 D58 -2.06352 -0.00000 0.00000 -0.00001 -0.00001 -2.06353 D59 -0.23612 -0.00000 0.00000 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-0.00006 1.28480 D78 -1.87358 -0.00000 0.00000 -0.00006 -0.00006 -1.87364 D79 -2.66944 -0.00000 0.00000 -0.00006 -0.00006 -2.66950 D80 0.45530 -0.00000 0.00000 -0.00006 -0.00006 0.45525 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00737 D82 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D83 -3.12200 -0.00000 0.00000 -0.00001 -0.00001 -3.12201 D84 0.00947 0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95252 -0.00000 0.00000 -0.00008 -0.00008 -2.95260 D86 0.18968 -0.00000 0.00000 -0.00008 -0.00008 0.18959 D87 0.19962 -0.00000 0.00000 -0.00009 -0.00009 0.19954 D88 -2.94137 -0.00000 0.00000 -0.00009 -0.00009 -2.94146 D89 -3.13200 -0.00000 0.00000 -0.00001 -0.00001 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02180 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12039 D93 3.13400 0.00000 0.00000 0.00001 0.00001 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000490 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-6.621382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726812 5.241283 7.313419 2 9 0 -1.081510 8.017033 3.886694 3 9 0 3.942154 9.708361 4.065597 4 8 0 3.113902 5.632800 4.849628 5 1 0 3.282290 5.418401 3.910376 6 7 0 5.206655 7.486702 0.927496 7 7 0 4.349791 6.049022 2.434313 8 7 0 4.957443 7.084215 3.062106 9 7 0 2.067051 7.504743 8.473855 10 7 0 -0.540057 9.410932 15.374098 11 6 0 4.523346 6.339391 1.157436 12 6 0 5.457261 7.928591 2.149252 13 6 0 4.960810 7.154226 4.513355 14 6 0 3.562552 6.916619 5.053956 15 6 0 2.450148 8.030534 4.955479 16 6 0 1.092307 7.559568 4.617074 17 6 0 0.152931 8.435479 4.211144 18 6 0 0.395421 9.854080 4.353622 19 6 0 1.685111 10.264554 4.333114 20 6 0 2.693280 9.394634 4.472540 21 6 0 3.119295 7.538029 6.306960 22 6 0 2.338017 6.871832 7.369165 23 6 0 1.066601 5.465574 8.879400 24 6 0 1.345834 6.720279 9.346059 25 6 0 0.942428 7.281851 10.650007 26 6 0 0.409126 6.470537 11.659500 27 6 0 0.024100 7.012964 12.874864 28 6 0 0.174774 8.386416 13.099391 29 6 0 0.713090 9.206829 12.101987 30 6 0 1.092505 8.653116 10.889340 31 6 0 -0.220467 8.952991 14.357414 32 1 0 4.144062 5.700272 0.373478 33 1 0 5.982906 8.833485 2.414382 34 1 0 0.856080 6.507991 4.713068 35 1 0 -0.443404 10.491738 4.627875 36 1 0 3.765106 8.310343 6.711890 37 1 0 0.508486 4.673601 9.356785 38 1 0 0.300767 5.402571 11.506769 39 1 0 -0.386523 6.377562 13.651097 40 1 0 0.830441 10.270021 12.278077 41 1 0 1.509751 9.282260 10.112397 42 1 0 5.360542 8.120337 4.807291 43 1 0 5.603783 6.364226 4.909247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228183 0.000000 3 F 5.950703 5.303753 0.000000 4 O 2.854396 4.920700 4.232127 0.000000 5 H 3.745876 5.078995 4.343186 0.978016 0.000000 6 N 7.611257 6.969872 4.047518 4.816605 4.108360 7 N 5.598048 5.956635 4.027159 2.744887 1.927694 8 N 5.648632 6.165958 2.987297 2.949658 2.510107 9 N 2.566247 5.587300 5.273015 4.211305 5.162845 10 N 9.354101 11.584324 12.168027 11.763935 12.726647 11 C 6.850005 6.455830 4.488333 4.014733 3.157074 12 C 6.914224 6.766243 3.022500 4.249001 3.759403 13 C 4.685985 6.135696 2.785992 2.416378 2.488795 14 C 3.358849 4.913320 2.985762 1.375219 1.905513 15 C 3.723308 3.689863 2.415176 2.490161 2.933929 16 C 3.612107 2.338420 3.611518 2.802385 3.143253 17 C 4.722722 1.343208 3.999953 4.126745 4.357306 18 C 5.640115 2.402933 3.561391 5.045331 5.310906 19 C 5.840994 3.592330 2.339906 4.874564 5.120047 20 C 5.123961 4.060793 1.350449 3.804013 4.058742 21 C 2.868277 4.871745 3.226631 2.398697 3.203593 22 C 1.742231 5.013208 4.640336 2.912949 3.868764 23 C 1.714200 6.004284 7.031553 4.523104 5.440837 24 C 2.542478 6.113774 6.599454 4.952431 5.915352 25 C 3.988984 7.097832 7.631563 6.409295 7.373603 26 C 4.704868 8.064128 8.979597 7.375092 8.331326 27 C 6.080111 9.111407 10.010969 8.709544 9.670599 28 C 6.765956 9.305294 9.876747 9.180385 10.144149 29 C 6.299489 8.492776 8.675365 8.434115 9.383787 30 C 4.982987 7.359891 7.469774 7.048864 7.997779 31 C 8.196739 10.547672 11.127421 10.608472 11.571656 32 H 7.363189 6.709446 5.453190 4.593658 3.651267 33 H 7.417467 7.262250 2.767054 4.940242 4.603708 34 H 3.020687 2.591207 4.492821 2.425360 2.778132 35 H 6.284049 2.660958 4.490318 6.026017 6.335168 36 H 3.733042 5.617601 2.998111 3.325856 4.055233 37 H 2.445798 6.605188 8.070660 5.293650 6.157279 38 H 4.432133 8.173839 9.336518 7.230786 8.160571 39 H 6.776686 9.925444 11.032383 9.501237 10.452838 40 H 7.123167 8.896450 8.800174 9.049855 9.978386 41 H 4.920456 6.861109 6.531611 6.602166 7.519066 42 H 5.270069 6.508318 2.254719 3.352167 3.524775 43 H 4.698080 6.962078 3.828315 2.595775 2.698455 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173431 6.618617 6.149654 0.000000 10 N 15.666259 14.235557 13.682882 7.618656 0.000000 11 C 1.355030 1.320927 2.090686 7.805217 15.400840 12 C 1.323162 2.200120 1.340183 7.188447 14.596633 13 C 3.609621 2.432536 1.452940 4.917547 12.381761 14 C 4.478364 2.869669 2.437473 3.778640 11.382369 15 C 4.911082 3.727105 3.281297 3.578015 10.926777 16 C 5.526857 4.202070 4.193228 3.978429 11.036563 17 C 6.101037 5.144506 5.121479 4.764539 11.226899 18 C 6.363237 5.813712 5.491102 5.028922 11.068983 19 C 5.631693 5.336354 4.736895 4.990810 11.295281 20 C 4.746009 4.253412 3.528993 4.469270 11.370958 21 C 5.770471 4.327662 3.756836 2.409099 9.955481 22 C 7.078295 5.392311 5.045519 1.301667 8.877459 23 C 9.190092 7.256645 7.183283 2.307288 7.767129 24 C 9.293306 7.566147 7.257013 1.377054 6.865381 25 C 10.618513 8.979288 8.586946 2.459694 5.389599 26 C 11.799356 10.040448 9.745716 3.737196 4.831677 27 C 13.031612 11.342218 10.983314 4.876923 3.509229 28 C 13.201680 11.689229 11.194496 5.074805 2.595170 29 C 12.166355 10.800984 10.209773 4.230088 3.509807 30 C 10.840899 9.427550 8.869317 2.846589 4.832452 31 C 14.559064 13.095061 12.565312 6.476606 1.159954 32 H 2.151133 2.100237 3.131391 8.554894 16.147092 33 H 2.151098 3.228110 2.128630 7.335986 14.520218 34 H 5.849439 4.196355 4.458575 4.074737 11.137047 35 H 7.392308 6.893777 6.575104 5.478694 10.800870 36 H 6.017945 4.873714 4.030630 2.576219 9.735480 37 H 10.051828 8.035423 8.076340 3.350232 7.729799 38 H 11.846196 9.956001 9.789019 4.091143 5.632954 39 H 13.942878 12.180183 11.882090 5.839041 3.491939 40 H 12.479335 11.273967 10.588467 4.862928 3.493085 41 H 10.062482 8.801854 8.150128 2.480921 5.648341 42 H 3.934207 3.308018 2.069229 4.966864 12.171282 43 H 4.155960 2.792337 2.085202 5.149338 12.511686 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054526 3.612660 1.517838 0.000000 15 C 4.645777 4.114368 2.695703 1.577323 0.000000 16 C 5.022942 5.027837 3.891063 2.589663 1.476502 17 C 5.728809 5.713515 4.984842 3.826589 2.448514 18 C 6.293520 5.847134 5.306364 4.376055 2.812375 19 C 5.792013 4.945209 4.520712 3.905517 2.442021 20 C 4.865549 3.896991 3.187913 2.689653 1.467348 21 C 5.470438 4.785933 2.599135 1.467190 1.586450 22 C 6.606416 6.172027 3.887730 2.619482 2.679748 23 C 8.505373 8.404715 6.089233 4.792632 4.887779 24 C 8.791769 8.376030 6.050735 4.834722 4.713117 25 C 10.189215 9.647011 7.336360 6.189849 5.938131 26 C 11.279953 10.865284 8.500156 7.333232 7.179364 27 C 12.569608 12.058042 9.711123 8.584668 8.344928 28 C 12.872866 12.166339 9.906788 8.852478 8.463291 29 C 11.938318 11.099458 8.935527 7.939725 7.448061 30 C 10.575157 9.796181 7.606816 6.570256 6.118947 31 C 14.267939 13.502785 11.268837 10.247554 9.817306 32 H 1.080241 3.137399 4.463143 4.870783 5.412412 33 H 3.151307 1.079551 2.875809 4.062000 4.425188 34 H 5.110752 5.455468 4.160086 2.758292 2.217646 35 H 7.345376 6.894283 6.352766 5.386159 3.812806 36 H 5.942351 4.881269 2.756786 2.175371 2.211874 37 H 9.280263 9.329194 7.031039 5.733480 5.866051 38 H 11.216795 10.978767 8.584413 7.387177 7.378715 39 H 13.423853 12.994150 10.615814 9.476107 9.294773 40 H 12.359452 11.379053 9.330543 8.420075 7.826826 41 H 9.896138 8.990380 6.912859 5.949628 5.389339 42 H 4.146577 2.666700 1.086073 2.177740 2.915548 43 H 3.904362 3.175890 1.092815 2.119600 3.567091 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639102 3.741281 4.074201 3.658811 2.644535 22 C 3.098190 4.146407 4.664867 4.599398 3.857613 23 C 4.748989 5.607828 6.339726 6.639389 6.124052 24 C 4.809572 5.543670 5.970630 6.148708 5.720050 25 C 6.041181 6.588863 6.823492 7.025043 6.759469 26 C 7.158805 7.707440 8.051361 8.348571 8.088269 27 C 8.344516 8.780672 8.990072 9.289419 9.132137 28 C 8.571771 8.888409 8.870807 9.091543 9.043337 29 C 7.673408 7.948217 7.781838 7.900569 7.884470 30 C 6.366881 6.747479 6.681606 6.777317 6.654897 31 C 9.926693 10.166318 10.063158 10.287761 10.314829 32 H 5.547819 6.175611 6.866438 6.523636 5.705733 33 H 5.512955 6.113541 6.001854 4.919404 3.920783 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477897 4.395133 4.393100 3.715360 2.709093 37 H 5.579831 6.384024 7.202901 7.607922 7.135638 38 H 7.262718 7.902312 8.425699 8.775912 8.434516 39 H 9.230257 9.676711 9.956940 10.306560 10.140701 40 H 8.130566 8.300600 7.947279 7.990803 8.072353 41 H 5.774124 6.114146 5.893404 5.864791 5.763797 42 H 4.309115 5.251088 5.278646 4.281508 2.974925 43 H 4.676283 5.872753 6.294031 5.558820 4.224348 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423813 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864816 3.588830 2.539553 1.475934 0.000000 26 C 6.093787 4.721084 3.028396 2.508347 1.400614 27 C 7.279649 5.973847 4.409644 3.779565 2.421904 28 C 7.451650 6.309443 5.209126 4.270234 2.794430 29 C 6.492846 5.521974 4.950457 3.765426 2.422061 30 C 5.133177 4.137137 3.768415 2.486313 1.400061 31 C 8.829832 7.727398 6.620216 5.705434 4.229645 32 H 6.295531 7.319426 9.048567 9.453978 10.879288 33 H 5.003063 6.456251 8.792573 8.603268 9.779545 34 H 2.953577 3.063228 4.299915 4.663638 5.987784 35 H 4.923063 5.324913 6.754103 6.299725 6.963474 36 H 1.085130 2.130237 4.480261 3.914081 4.953188 37 H 4.931806 3.482820 1.080097 2.211370 2.943416 38 H 6.288267 4.840339 2.737433 2.738099 2.162745 39 H 8.220328 6.865135 5.070738 4.653157 3.404467 40 H 6.953910 6.157750 5.889778 4.632821 3.404748 41 H 4.484899 3.744530 4.035313 2.679158 2.147676 42 H 2.758855 4.154230 6.485967 6.219201 7.372932 43 H 3.082872 4.119963 6.095549 6.159725 7.451617 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788455 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912907 13.228073 13.598511 12.713199 11.340840 33 H 11.050917 12.175523 12.169786 11.034493 9.786392 34 H 6.960897 8.219617 8.621083 7.867673 6.542461 35 H 8.144975 8.962883 8.751064 7.671428 6.704141 36 H 6.255105 7.325338 7.327786 6.258724 4.971054 37 H 2.922558 4.252544 5.282372 5.303598 4.304223 38 H 1.084260 2.131102 3.384619 3.872554 3.402074 39 H 2.146662 1.083921 2.157528 3.407879 3.872075 40 H 3.872495 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.735997 9.783758 8.717331 7.449250 43 H 8.518315 9.747040 10.032042 9.150671 7.832762 31 32 33 34 35 31 C 0.000000 32 H 15.005991 0.000000 33 H 13.458534 4.166974 0.000000 34 H 10.007516 5.504115 6.080809 0.000000 35 H 9.852988 7.880539 6.996201 4.191200 0.000000 36 H 8.645914 6.865242 4.864246 3.963104 5.178142 37 H 6.621996 9.745321 9.770920 5.004989 7.557738 38 H 4.582940 11.781754 11.257415 6.905411 8.589098 39 H 2.675685 14.045643 13.147812 9.024934 9.917067 40 H 2.676306 13.175059 11.220696 8.448839 7.758700 41 H 4.595894 10.705923 8.914592 6.105457 5.946229 42 H 11.092603 5.195694 2.573311 4.785261 6.272283 43 H 11.396994 4.810907 3.530627 4.753929 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591483 2.279688 0.000000 39 H 8.314100 4.705915 2.453797 0.000000 40 H 6.590526 6.321195 4.956565 4.303187 0.000000 41 H 4.194604 4.776318 4.296266 4.955352 2.475339 42 H 2.491790 7.491351 8.824431 10.690132 8.997533 43 H 3.227635 6.971432 8.519041 10.597353 9.609354 41 42 43 41 H 0.000000 42 H 6.657538 0.000000 43 H 7.235247 1.775805 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): 0.3258563 0.0643682 0.0619615 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 2863.8691669398 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 = 2863.8350190445 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000009 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1082 352. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001198 -0.000000464 -0.000000158 2 9 -0.000000221 -0.000001672 0.000000038 3 9 -0.000001039 0.000001125 0.000000017 4 8 0.000001335 0.000000633 -0.000000296 5 1 0.000001245 0.000001031 0.000000206 6 7 0.000000136 0.000002475 -0.000000201 7 7 0.000000694 0.000001184 0.000000043 8 7 0.000000046 0.000001774 -0.000000519 9 7 0.000000119 -0.000000052 0.000000093 10 7 -0.000001138 -0.000001756 0.000000218 11 6 0.000000730 0.000001592 0.000000526 12 6 0.000000052 0.000001914 -0.000000111 13 6 0.000000212 0.000001857 -0.000000089 14 6 -0.000000311 0.000000127 -0.000000187 15 6 0.000000343 0.000000719 -0.000000153 16 6 -0.000000125 -0.000000393 0.000000079 17 6 -0.000000549 -0.000001196 0.000000096 18 6 -0.000001177 -0.000000668 0.000000153 19 6 -0.000001718 0.000000110 0.000000007 20 6 -0.000001284 0.000000074 0.000000360 21 6 0.000000266 0.000000554 -0.000000052 22 6 0.000000323 0.000000104 0.000000120 23 6 0.000001412 -0.000000820 -0.000000191 24 6 0.000000411 -0.000000512 -0.000000119 25 6 0.000000148 -0.000000800 -0.000000017 26 6 0.000000747 -0.000001375 -0.000000122 27 6 0.000000253 -0.000001279 0.000000273 28 6 -0.000000500 -0.000001391 -0.000000007 29 6 -0.000000947 -0.000000962 0.000000242 30 6 -0.000000631 -0.000000884 0.000000017 31 6 -0.000000477 -0.000002142 -0.000000177 32 1 0.000001033 0.000001481 -0.000000041 33 1 -0.000000730 0.000002328 0.000000091 34 1 0.000000647 -0.000000582 -0.000000084 35 1 -0.000001598 -0.000001422 0.000000166 36 1 -0.000000399 0.000000825 0.000000065 37 1 0.000001612 -0.000000980 -0.000000181 38 1 0.000001285 -0.000001240 -0.000000095 39 1 0.000000734 -0.000001758 -0.000000112 40 1 -0.000001528 -0.000001086 0.000000102 41 1 -0.000000960 -0.000000524 0.000000069 42 1 -0.000000347 0.000001962 0.000000016 43 1 0.000000698 0.000002091 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002475 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000109 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= 9.73D-11 DEPred=-6.62D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12493 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.62864998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45837 0.54163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 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0.02180 D91 0.00899 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12039 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 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 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000255 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.586123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726854 5.241263 7.313431 2 9 0 -1.081511 8.017084 3.886772 3 9 0 3.942175 9.708351 4.065594 4 8 0 3.113894 5.632795 4.849615 5 1 0 3.282270 5.418404 3.910360 6 7 0 5.206641 7.486693 0.927477 7 7 0 4.349759 6.049023 2.434293 8 7 0 4.957432 7.084203 3.062086 9 7 0 2.067068 7.504734 8.473854 10 7 0 -0.540130 9.410951 15.374056 11 6 0 4.523312 6.339393 1.157417 12 6 0 5.457262 7.928573 2.149233 13 6 0 4.960812 7.154207 4.513335 14 6 0 3.562557 6.916608 5.053949 15 6 0 2.450166 8.030537 4.955494 16 6 0 1.092314 7.559589 4.617110 17 6 0 0.152940 8.435514 4.211204 18 6 0 0.395450 9.854111 4.353687 19 6 0 1.685144 10.264570 4.333158 20 6 0 2.693306 9.394637 4.472561 21 6 0 3.119324 7.538013 6.306964 22 6 0 2.338044 6.871818 7.369170 23 6 0 1.066634 5.465559 8.879408 24 6 0 1.345852 6.720270 9.346059 25 6 0 0.942429 7.281848 10.649999 26 6 0 0.409175 6.470527 11.659512 27 6 0 0.024130 7.012959 12.874868 28 6 0 0.174738 8.386423 13.099366 29 6 0 0.713007 9.206843 12.101942 30 6 0 1.092441 8.653124 10.889304 31 6 0 -0.220523 8.953003 14.357380 32 1 0 4.144012 5.700284 0.373458 33 1 0 5.982925 8.833456 2.414364 34 1 0 0.856077 6.508014 4.713101 35 1 0 -0.443363 10.491777 4.627960 36 1 0 3.765149 8.310315 6.711893 37 1 0 0.508519 4.673587 9.356795 38 1 0 0.300871 5.402552 11.506803 39 1 0 -0.386455 6.377553 13.651117 40 1 0 0.830306 10.270044 12.278011 41 1 0 1.509651 9.282273 10.112346 42 1 0 5.360554 8.120314 4.807272 43 1 0 5.603784 6.364202 4.909218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228201 0.000000 3 F 5.950712 5.303752 0.000000 4 O 2.854395 4.920703 4.232127 0.000000 5 H 3.745877 5.079003 4.343181 0.978015 0.000000 6 N 7.611261 6.969906 4.047520 4.816607 4.108359 7 N 5.598044 5.956647 4.027151 2.744884 1.927689 8 N 5.648628 6.165971 2.987294 2.949657 2.510104 9 N 2.566248 5.587251 5.273017 4.211307 5.162845 10 N 9.354099 11.584198 12.168024 11.763936 12.726645 11 C 6.850006 6.455855 4.488328 4.014731 3.157072 12 C 6.914226 6.766271 3.022505 4.249003 3.759402 13 C 4.685977 6.135699 2.785991 2.416379 2.488794 14 C 3.358846 4.913320 2.985764 1.375219 1.905511 15 C 3.723318 3.689863 2.415175 2.490163 2.933929 16 C 3.612122 2.338420 3.611517 2.802388 3.143259 17 C 4.722738 1.343208 3.999952 4.126748 4.357311 18 C 5.640132 2.402934 3.561391 5.045333 5.310910 19 C 5.841008 3.592330 2.339906 4.874566 5.120048 20 C 5.123972 4.060793 1.350449 3.804014 4.058741 21 C 2.868277 4.871740 3.226638 2.398698 3.203592 22 C 1.742231 5.013191 4.640342 2.912950 3.868765 23 C 1.714200 6.004266 7.031559 4.523104 5.440836 24 C 2.542478 6.113724 6.599457 4.952431 5.915352 25 C 3.988984 7.097756 7.631565 6.409297 7.373602 26 C 4.704868 8.064085 8.979598 7.375093 8.331326 27 C 6.080111 9.111343 10.010970 8.709545 9.670599 28 C 6.765954 9.305185 9.876746 9.180387 10.144147 29 C 6.299488 8.492634 8.675363 8.434117 9.383784 30 C 4.982985 7.359760 7.469773 7.048865 7.997776 31 C 8.196737 10.547553 11.127420 10.608474 11.571654 32 H 7.363191 6.709472 5.453183 4.593656 3.651264 33 H 7.417470 7.262280 2.767068 4.940245 4.603707 34 H 3.020700 2.591207 4.492819 2.425363 2.778139 35 H 6.284066 2.660958 4.490318 6.026020 6.335172 36 H 3.733038 5.617598 2.998123 3.325857 4.055232 37 H 2.445798 6.605173 8.070666 5.293649 6.157280 38 H 4.432134 8.173838 9.336519 7.230786 8.160572 39 H 6.776687 9.925401 11.032384 9.501239 10.452839 40 H 7.123165 8.896278 8.800171 9.049857 9.978382 41 H 4.920453 6.860947 6.531609 6.602168 7.519062 42 H 5.270061 6.508315 2.254716 3.352167 3.524774 43 H 4.698066 6.962082 3.828313 2.595777 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618615 6.149657 0.000000 10 N 15.666263 14.235555 13.682892 7.618656 0.000000 11 C 1.355030 1.320927 2.090685 7.805217 15.400835 12 C 1.323162 2.200120 1.340183 7.188455 14.596646 13 C 3.609621 2.432536 1.452941 4.917554 12.381781 14 C 4.478369 2.869667 2.437475 3.778641 11.382372 15 C 4.911094 3.727104 3.281299 3.578001 10.926748 16 C 5.526879 4.202076 4.193236 3.978396 11.036499 17 C 6.101067 5.144515 5.121489 4.764496 11.226802 18 C 6.363265 5.813718 5.491111 5.028882 11.068886 19 C 5.631715 5.336356 4.736901 4.990784 11.295217 20 C 4.746022 4.253411 3.528996 4.469256 11.370926 21 C 5.770478 4.327660 3.756836 2.409100 9.955483 22 C 7.078300 5.392309 5.045520 1.301667 8.877459 23 C 9.190095 7.256641 7.183283 2.307288 7.767127 24 C 9.293311 7.566143 7.257015 1.377054 6.865380 25 C 10.618517 8.979285 8.586951 2.459694 5.389599 26 C 11.799358 10.040444 9.745716 3.737193 4.831678 27 C 13.031616 11.342215 10.983316 4.876921 3.509229 28 C 13.201684 11.689226 11.194505 5.074805 2.595170 29 C 12.166361 10.800982 10.209786 4.230092 3.509806 30 C 10.840905 9.427548 8.869330 2.846594 4.832451 31 C 14.559069 13.095059 12.565321 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554890 16.147079 33 H 2.151098 3.228110 2.128630 7.335998 14.520240 34 H 5.849459 4.196361 4.458582 4.074705 11.136983 35 H 7.392338 6.893783 6.575113 5.478648 10.800746 36 H 6.017951 4.873712 4.030630 2.576227 9.735496 37 H 10.051832 8.035420 8.076339 3.350232 7.729794 38 H 11.846197 9.955996 9.789012 4.091137 5.632955 39 H 13.942881 12.180180 11.882089 5.839037 3.491939 40 H 12.479342 11.273967 10.588485 4.862934 3.493083 41 H 10.062488 8.801852 8.150145 2.480930 5.648341 42 H 3.934206 3.308017 2.069229 4.966872 12.171308 43 H 4.155956 2.792341 2.085202 5.149351 12.511722 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612666 1.517839 0.000000 15 C 4.645782 4.114380 2.695701 1.577323 0.000000 16 C 5.022957 5.027856 3.891064 2.589663 1.476502 17 C 5.728829 5.713540 4.984844 3.826589 2.448514 18 C 6.293538 5.847158 5.306364 4.376055 2.812375 19 C 5.792024 4.945229 4.520711 3.905518 2.442020 20 C 4.865554 3.897005 3.187911 2.689654 1.467348 21 C 5.470439 4.785940 2.599133 1.467190 1.586450 22 C 6.606417 6.172033 3.887731 2.619482 2.679745 23 C 8.505372 8.404719 6.089232 4.792631 4.887778 24 C 8.791767 8.376036 6.050740 4.834722 4.713106 25 C 10.189212 9.647019 7.336371 6.189850 5.938113 26 C 11.279952 10.865288 8.500157 7.333230 7.179354 27 C 12.569606 12.058048 9.711128 8.584668 8.344914 28 C 12.872862 12.166351 9.906805 8.852480 8.463266 29 C 11.938313 11.099475 8.935554 7.939730 7.448029 30 C 10.575153 9.796197 7.606841 6.570261 6.118916 31 C 14.267935 13.502798 11.268856 10.247557 9.817280 32 H 1.080241 3.137399 4.463142 4.870783 5.412416 33 H 3.151307 1.079551 2.875808 4.062007 4.425202 34 H 5.110766 5.455484 4.160087 2.758290 2.217646 35 H 7.345395 6.894308 6.352765 5.386158 3.812806 36 H 5.942352 4.881275 2.756783 2.175371 2.211875 37 H 9.280262 9.329198 7.031038 5.733478 5.866051 38 H 11.216794 10.978764 8.584401 7.387170 7.378714 39 H 13.423852 12.994153 10.615814 9.476105 9.294763 40 H 12.359446 11.379075 9.330579 8.420083 7.826786 41 H 9.896133 8.990400 6.912894 5.949636 5.389297 42 H 4.146576 2.666700 1.086073 2.177739 2.915542 43 H 3.904362 3.175884 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639099 3.741277 4.074198 3.658811 2.644538 22 C 3.098178 4.146393 4.664856 4.599393 3.857612 23 C 4.748979 5.607816 6.339718 6.639386 6.124052 24 C 4.809542 5.543630 5.970595 6.148687 5.720039 25 C 6.041139 6.588803 6.823435 7.025008 6.759451 26 C 7.158782 7.707407 8.051330 8.348552 8.088259 27 C 8.344483 8.780623 8.990025 9.289389 9.132122 28 C 8.571714 8.888325 8.870723 9.091489 9.043310 29 C 7.673333 7.948105 7.781726 7.900496 7.884434 30 C 6.366808 6.747373 6.681501 6.777249 6.654863 31 C 9.926632 10.166227 10.063066 10.287702 10.314799 32 H 5.547833 6.175632 6.866456 6.523646 5.705737 33 H 5.512976 6.113568 6.001882 4.919429 3.920803 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477895 4.395131 4.393099 3.715362 2.709098 37 H 5.579824 6.384014 7.202895 7.607921 7.135639 38 H 7.262718 7.902311 8.425698 8.775911 8.434515 39 H 9.230236 9.676678 9.956909 10.306540 10.140691 40 H 8.130475 8.300464 7.947139 7.990711 8.072307 41 H 5.774031 6.114012 5.893267 5.864701 5.763752 42 H 4.309112 5.251085 5.278641 4.281502 2.974919 43 H 4.676285 5.872756 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093784 4.721081 3.028398 2.508346 1.400614 27 C 7.279648 5.973845 4.409645 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492852 5.521976 4.950453 3.765426 2.422061 30 C 5.133183 4.137139 3.768411 2.486313 1.400061 31 C 8.829834 7.727398 6.620213 5.705434 4.229645 32 H 6.295532 7.319426 9.048565 9.453974 10.879281 33 H 5.003071 6.456259 8.792579 8.603278 9.779559 34 H 2.953572 3.063215 4.299903 4.663607 5.987740 35 H 4.923060 5.324900 6.754092 6.299683 6.963405 36 H 1.085130 2.130238 4.480261 3.914086 4.953197 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288259 4.840333 2.737438 2.738098 2.162744 39 H 8.220324 6.865133 5.070740 4.653157 3.404466 40 H 6.953919 6.157754 5.889773 4.632821 3.404748 41 H 4.484910 3.744535 4.035307 2.679158 2.147676 42 H 2.758851 4.154230 6.485966 6.219207 7.372944 43 H 3.082867 4.119963 6.095547 6.159734 7.451635 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912904 13.228068 13.598500 12.713185 11.340827 33 H 11.050922 12.175532 12.169805 11.034520 9.786417 34 H 6.960873 8.219584 8.621026 7.867600 6.542389 35 H 8.144937 8.962824 8.750959 7.671287 6.704011 36 H 6.255103 7.325340 7.327800 6.258751 4.971081 37 H 2.922562 4.252545 5.282367 5.303590 4.304215 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736003 9.783779 8.717365 7.449281 43 H 8.518318 9.747051 10.032071 9.150716 7.832804 31 32 33 34 35 31 C 0.000000 32 H 15.005979 0.000000 33 H 13.458555 4.166973 0.000000 34 H 10.007456 5.504129 6.080826 0.000000 35 H 9.852873 7.880558 6.996229 4.191200 0.000000 36 H 8.645930 6.865242 4.864254 3.963100 5.178140 37 H 6.621991 9.745319 9.770925 5.004979 7.557731 38 H 4.582940 11.781755 11.257410 6.905411 8.589096 39 H 2.675684 14.045641 13.147816 9.024912 9.917027 40 H 2.676306 13.175042 11.220731 8.448751 7.758523 41 H 4.595894 10.705906 8.914625 6.105368 5.946062 42 H 11.092626 5.195693 2.573310 4.785258 6.272276 43 H 11.397027 4.810908 3.530617 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591469 2.279703 0.000000 39 H 8.314097 4.705920 2.453798 0.000000 40 H 6.590562 6.321185 4.956565 4.303187 0.000000 41 H 4.194646 4.776307 4.296265 4.955352 2.475340 42 H 2.491786 7.491350 8.824417 10.690132 8.997579 43 H 3.227627 6.971430 8.519025 10.597355 9.609412 41 42 43 41 H 0.000000 42 H 6.657583 0.000000 43 H 7.235303 1.775805 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): 0.3258577 0.0643685 0.0619615 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 2863.8700811197 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 = 2863.8359332062 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000007 0.000013 -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 3.77D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001303 -0.000000266 -0.000000131 2 9 -0.000000263 -0.000001661 0.000000055 3 9 -0.000001158 0.000001142 0.000000066 4 8 0.000001090 0.000000667 -0.000000113 5 1 0.000001218 0.000000773 -0.000000123 6 7 0.000000059 0.000002046 -0.000000028 7 7 0.000000828 0.000001429 -0.000000079 8 7 0.000000212 0.000001792 -0.000000086 9 7 0.000000080 -0.000000145 -0.000000006 10 7 -0.000001015 -0.000001941 0.000000101 11 6 0.000000641 0.000001634 -0.000000013 12 6 -0.000000140 0.000002064 0.000000029 13 6 0.000000264 0.000001698 -0.000000003 14 6 0.000000302 0.000000762 -0.000000102 15 6 -0.000000187 0.000000350 0.000000077 16 6 0.000000031 -0.000000524 0.000000017 17 6 -0.000000514 -0.000000944 0.000000012 18 6 -0.000001293 -0.000000856 0.000000126 19 6 -0.000001513 -0.000000171 0.000000136 20 6 -0.000001077 0.000000451 0.000000099 21 6 0.000000064 0.000000533 0.000000030 22 6 0.000000397 0.000000116 -0.000000037 23 6 0.000001203 -0.000000738 -0.000000092 24 6 0.000000482 -0.000000581 -0.000000065 25 6 0.000000190 -0.000000878 -0.000000004 26 6 0.000000668 -0.000001255 -0.000000018 27 6 0.000000348 -0.000001461 -0.000000015 28 6 -0.000000446 -0.000001415 0.000000064 29 6 -0.000000916 -0.000001102 0.000000128 30 6 -0.000000607 -0.000000792 0.000000042 31 6 -0.000000701 -0.000001766 0.000000022 32 1 0.000001039 0.000001455 -0.000000110 33 1 -0.000000726 0.000002380 0.000000040 34 1 0.000000597 -0.000000622 -0.000000052 35 1 -0.000001620 -0.000001348 0.000000175 36 1 -0.000000384 0.000000909 0.000000023 37 1 0.000001632 -0.000001048 -0.000000141 38 1 0.000001235 -0.000001286 -0.000000120 39 1 0.000000684 -0.000001780 -0.000000069 40 1 -0.000001471 -0.000001030 0.000000140 41 1 -0.000000922 -0.000000532 0.000000089 42 1 -0.000000313 0.000001907 0.000000010 43 1 0.000000698 0.000002033 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 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 0.000000105 RMS 0.000000027 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= -6.41D-11 DEPred=-6.59D-11 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.54575121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57335 D61 2.28090 -0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 -0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49001 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05166 0.00000 0.00000 0.00001 0.00001 -0.05165 D76 3.07308 0.00000 0.00000 0.00001 0.00001 3.07310 D77 1.28483 0.00000 0.00000 0.00001 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.070554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726875 5.241254 7.313438 2 9 0 -1.081512 8.017097 3.886812 3 9 0 3.942181 9.708346 4.065590 4 8 0 3.113895 5.632792 4.849611 5 1 0 3.282262 5.418405 3.910354 6 7 0 5.206633 7.486695 0.927467 7 7 0 4.349739 6.049030 2.434282 8 7 0 4.957426 7.084201 3.062076 9 7 0 2.067080 7.504729 8.473856 10 7 0 -0.540171 9.410964 15.374033 11 6 0 4.523292 6.339402 1.157406 12 6 0 5.457263 7.928567 2.149224 13 6 0 4.960815 7.154200 4.513326 14 6 0 3.562563 6.916602 5.053947 15 6 0 2.450175 8.030536 4.955502 16 6 0 1.092318 7.559593 4.617127 17 6 0 0.152943 8.435522 4.211233 18 6 0 0.395459 9.854118 4.353718 19 6 0 1.685155 10.264572 4.333179 20 6 0 2.693315 9.394636 4.472570 21 6 0 3.119339 7.538005 6.306966 22 6 0 2.338061 6.871811 7.369174 23 6 0 1.066653 5.465551 8.879413 24 6 0 1.345864 6.720265 9.346060 25 6 0 0.942433 7.281846 10.649996 26 6 0 0.409187 6.470525 11.659514 27 6 0 0.024132 7.012961 12.874865 28 6 0 0.174720 8.386428 13.099354 29 6 0 0.712981 9.206849 12.101925 30 6 0 1.092426 8.653126 10.889292 31 6 0 -0.220553 8.953012 14.357362 32 1 0 4.143981 5.700299 0.373447 33 1 0 5.982938 8.833444 2.414356 34 1 0 0.856078 6.508019 4.713117 35 1 0 -0.443349 10.491786 4.628002 36 1 0 3.765169 8.310303 6.711894 37 1 0 0.508538 4.673580 9.356800 38 1 0 0.300899 5.402548 11.506812 39 1 0 -0.386448 6.377555 13.651116 40 1 0 0.830265 10.270052 12.277987 41 1 0 1.509630 9.282275 10.112330 42 1 0 5.360560 8.120305 4.807263 43 1 0 5.603787 6.364192 4.909202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228204 0.000000 3 F 5.950715 5.303751 0.000000 4 O 2.854394 4.920704 4.232126 0.000000 5 H 3.745877 5.079004 4.343177 0.978015 0.000000 6 N 7.611264 6.969922 4.047516 4.816609 4.108362 7 N 5.598042 5.956645 4.027141 2.744882 1.927688 8 N 5.648628 6.165976 2.987290 2.949658 2.510105 9 N 2.566248 5.587229 5.273020 4.211308 5.162845 10 N 9.354099 11.584134 12.168023 11.763937 12.726643 11 C 6.850007 6.455861 4.488318 4.014732 3.157073 12 C 6.914228 6.766286 3.022506 4.249006 3.759404 13 C 4.685975 6.135701 2.785991 2.416379 2.488795 14 C 3.358845 4.913321 2.985765 1.375218 1.905510 15 C 3.723321 3.689864 2.415176 2.490164 2.933928 16 C 3.612126 2.338420 3.611517 2.802389 3.143258 17 C 4.722742 1.343208 3.999952 4.126749 4.357311 18 C 5.640135 2.402934 3.561390 5.045334 5.310909 19 C 5.841012 3.592329 2.339906 4.874566 5.120046 20 C 5.123975 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871738 3.226642 2.398698 3.203592 22 C 1.742231 5.013183 4.640345 2.912951 3.868765 23 C 1.714200 6.004254 7.031562 4.523104 5.440836 24 C 2.542478 6.113700 6.599459 4.952432 5.915351 25 C 3.988984 7.097719 7.631566 6.409297 7.373601 26 C 4.704868 8.064054 8.979600 7.375094 8.331326 27 C 6.080111 9.111303 10.010971 8.709547 9.670599 28 C 6.765954 9.305130 9.876746 9.180387 10.144146 29 C 6.299487 8.492573 8.675363 8.434117 9.383781 30 C 4.982985 7.359706 7.469773 7.048866 7.997774 31 C 8.196737 10.547493 11.127420 10.608475 11.571653 32 H 7.363192 6.709475 5.453171 4.593656 3.651264 33 H 7.417473 7.262300 2.767077 4.940248 4.603710 34 H 3.020703 2.591207 4.492818 2.425363 2.778139 35 H 6.284070 2.660958 4.490318 6.026020 6.335171 36 H 3.733036 5.617595 2.998131 3.325857 4.055232 37 H 2.445798 6.605160 8.070668 5.293650 6.157280 38 H 4.432134 8.173820 9.336521 7.230787 8.160574 39 H 6.776687 9.925365 11.032385 9.501240 10.452840 40 H 7.123164 8.896208 8.800170 9.049857 9.978379 41 H 4.920452 6.860887 6.531609 6.602167 7.519058 42 H 5.270058 6.508316 2.254718 3.352167 3.524774 43 H 4.698062 6.962084 3.828314 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618613 6.149659 0.000000 10 N 15.666264 14.235552 13.682897 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400831 12 C 1.323162 2.200120 1.340183 7.188459 14.596653 13 C 3.609621 2.432537 1.452941 4.917557 12.381792 14 C 4.478371 2.869664 2.437475 3.778642 11.382373 15 C 4.911099 3.727098 3.281299 3.577994 10.926734 16 C 5.526888 4.202072 4.193238 3.978382 11.036467 17 C 6.101079 5.144511 5.121493 4.764478 11.226753 18 C 6.363276 5.813713 5.491113 5.028864 11.068835 19 C 5.631721 5.336349 4.736901 4.990772 11.295184 20 C 4.746026 4.253403 3.528995 4.469251 11.370909 21 C 5.770480 4.327657 3.756836 2.409100 9.955485 22 C 7.078303 5.392307 5.045521 1.301667 8.877459 23 C 9.190098 7.256639 7.183283 2.307288 7.767126 24 C 9.293313 7.566141 7.257016 1.377054 6.865380 25 C 10.618519 8.979283 8.586953 2.459694 5.389599 26 C 11.799361 10.040443 9.745718 3.737192 4.831678 27 C 13.031618 11.342213 10.983319 4.876921 3.509229 28 C 13.201685 11.689224 11.194508 5.074806 2.595170 29 C 12.166362 10.800979 10.209790 4.230093 3.509806 30 C 10.840905 9.427545 8.869333 2.846595 4.832451 31 C 14.559070 13.095057 12.565326 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147070 33 H 2.151098 3.228110 2.128630 7.336004 14.520251 34 H 5.849468 4.196359 4.458585 4.074691 11.136952 35 H 7.392349 6.893779 6.575115 5.478627 10.800681 36 H 6.017952 4.873709 4.030630 2.576230 9.735504 37 H 10.051834 8.035418 8.076339 3.350232 7.729792 38 H 11.846199 9.955995 9.789013 4.091135 5.632956 39 H 13.942884 12.180179 11.882092 5.839037 3.491939 40 H 12.479342 11.273963 10.588490 4.862935 3.493083 41 H 10.062488 8.801847 8.150148 2.480931 5.648340 42 H 3.934206 3.308017 2.069228 4.966875 12.171320 43 H 4.155955 2.792345 2.085203 5.149357 12.511743 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612669 1.517839 0.000000 15 C 4.645781 4.114386 2.695700 1.577322 0.000000 16 C 5.022959 5.027866 3.891065 2.589663 1.476503 17 C 5.728832 5.713553 4.984845 3.826590 2.448515 18 C 6.293539 5.847170 5.306365 4.376055 2.812375 19 C 5.792022 4.945238 4.520710 3.905518 2.442020 20 C 4.865550 3.897012 3.187910 2.689655 1.467348 21 C 5.470439 4.785943 2.599132 1.467190 1.586450 22 C 6.606417 6.172037 3.887731 2.619482 2.679743 23 C 8.505372 8.404722 6.089233 4.792630 4.887776 24 C 8.791766 8.376040 6.050743 4.834722 4.713100 25 C 10.189210 9.647024 7.336376 6.189851 5.938104 26 C 11.279951 10.865292 8.500161 7.333231 7.179348 27 C 12.569604 12.058052 9.711134 8.584669 8.344906 28 C 12.872859 12.166357 9.906814 8.852482 8.463254 29 C 11.938308 11.099481 8.935564 7.939732 7.448014 30 C 10.575148 9.796203 7.606850 6.570262 6.118902 31 C 14.267931 13.502804 11.268867 10.247559 9.817266 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875807 4.062011 4.425212 34 H 5.110769 5.455493 4.160088 2.758290 2.217646 35 H 7.345396 6.894321 6.352765 5.386158 3.812806 36 H 5.942351 4.881277 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031038 5.733478 5.866049 38 H 11.216795 10.978767 8.584402 7.387170 7.378711 39 H 13.423851 12.994158 10.615819 9.476106 9.294756 40 H 12.359440 11.379082 9.330592 8.420085 7.826769 41 H 9.896127 8.990406 6.912904 5.949637 5.389281 42 H 4.146575 2.666700 1.086073 2.177739 2.915540 43 H 3.904364 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741275 4.074197 3.658810 2.644539 22 C 3.098173 4.146387 4.664850 4.599390 3.857612 23 C 4.748973 5.607807 6.339710 6.639382 6.124051 24 C 4.809528 5.543611 5.970576 6.148676 5.720034 25 C 6.041119 6.588774 6.823407 7.024989 6.759443 26 C 7.158767 7.707384 8.051306 8.348537 8.088252 27 C 8.344463 8.780592 8.989994 9.289369 9.132112 28 C 8.571686 8.888283 8.870681 9.091461 9.043296 29 C 7.673301 7.948057 7.781676 7.900463 7.884418 30 C 6.366779 6.747330 6.681457 6.777220 6.654849 31 C 9.926601 10.166181 10.063019 10.287670 10.314784 32 H 5.547832 6.175631 6.866453 6.523641 5.705731 33 H 5.512990 6.113587 6.001901 4.919446 3.920816 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395129 4.393097 3.715362 2.709100 37 H 5.579818 6.384005 7.202888 7.607917 7.135638 38 H 7.262709 7.902297 8.425685 8.775902 8.434512 39 H 9.230218 9.676651 9.956881 10.306523 10.140682 40 H 8.130438 8.300409 7.947080 7.990672 8.072288 41 H 5.773997 6.113963 5.893216 5.864666 5.763734 42 H 4.309111 5.251084 5.278640 4.281500 2.974917 43 H 4.676286 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093784 4.721080 3.028398 2.508346 1.400614 27 C 7.279648 5.973845 4.409644 3.779565 2.421904 28 C 7.451653 6.309443 5.209123 4.270233 2.794429 29 C 6.492853 5.521976 4.950452 3.765426 2.422061 30 C 5.133185 4.137140 3.768410 2.486313 1.400061 31 C 8.829836 7.727398 6.620212 5.705433 4.229645 32 H 6.295530 7.319425 9.048564 9.453971 10.879277 33 H 5.003076 6.456265 8.792583 8.603284 9.779566 34 H 2.953570 3.063209 4.299895 4.663593 5.987720 35 H 4.923057 5.324893 6.754083 6.299661 6.963370 36 H 1.085130 2.130238 4.480261 3.914088 4.953202 37 H 4.931806 3.482820 1.080097 2.211369 2.943412 38 H 6.288258 4.840332 2.737440 2.738098 2.162744 39 H 8.220324 6.865132 5.070740 4.653156 3.404466 40 H 6.953921 6.157754 5.889772 4.632821 3.404748 41 H 4.484912 3.744535 4.035306 2.679158 2.147676 42 H 2.758850 4.154230 6.485966 6.219210 7.372950 43 H 3.082867 4.119965 6.095549 6.159741 7.451646 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228064 13.598493 12.713176 11.340819 33 H 11.050928 12.175540 12.169815 11.034531 9.786427 34 H 6.960858 8.219564 8.620999 7.867569 6.542361 35 H 8.144907 8.962784 8.750905 7.671225 6.703956 36 H 6.255105 7.325344 7.327807 6.258760 4.971090 37 H 2.922563 4.252544 5.282365 5.303587 4.304213 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613432 9.736009 9.783789 8.717377 7.449292 43 H 8.518326 9.747063 10.032088 9.150735 7.832821 31 32 33 34 35 31 C 0.000000 32 H 15.005971 0.000000 33 H 13.458566 4.166973 0.000000 34 H 10.007426 5.504130 6.080838 0.000000 35 H 9.852812 7.880557 6.996248 4.191200 0.000000 36 H 8.645937 6.865241 4.864258 3.963098 5.178137 37 H 6.621989 9.745318 9.770929 5.004972 7.557721 38 H 4.582940 11.781755 11.257414 6.905402 8.589079 39 H 2.675684 14.045638 13.147823 9.024894 9.916992 40 H 2.676306 13.175030 11.220744 8.448716 7.758448 41 H 4.595894 10.705896 8.914637 6.105336 5.945998 42 H 11.092638 5.195692 2.573310 4.785257 6.272274 43 H 11.397046 4.810911 3.530611 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591468 2.279706 0.000000 39 H 8.314099 4.705920 2.453798 0.000000 40 H 6.590574 6.321182 4.956565 4.303187 0.000000 41 H 4.194658 4.776305 4.296265 4.955352 2.475340 42 H 2.491785 7.491350 8.824417 10.690137 8.997594 43 H 3.227626 6.971432 8.519029 10.597366 9.609435 41 42 43 41 H 0.000000 42 H 6.657596 0.000000 43 H 7.235322 1.775805 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): 0.3258585 0.0643686 0.0619615 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 2863.8707340809 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 = 2863.8365861521 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000011 -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 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1234 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001359 -0.000000208 -0.000000114 2 9 -0.000000290 -0.000001679 -0.000000006 3 9 -0.000001223 0.000001143 0.000000168 4 8 0.000001052 0.000000666 -0.000000040 5 1 0.000001213 0.000000707 -0.000000203 6 7 0.000000013 0.000001916 0.000000065 7 7 0.000000883 0.000001420 -0.000000117 8 7 0.000000297 0.000001801 0.000000037 9 7 0.000000001 -0.000000160 -0.000000048 10 7 -0.000000914 -0.000002039 0.000000009 11 6 0.000000714 0.000001629 -0.000000177 12 6 -0.000000284 0.000002186 0.000000003 13 6 0.000000210 0.000001650 0.000000035 14 6 0.000000461 0.000001022 -0.000000025 15 6 -0.000000425 0.000000266 0.000000048 16 6 0.000000048 -0.000000520 0.000000009 17 6 -0.000000400 -0.000000924 0.000000075 18 6 -0.000001326 -0.000000939 0.000000122 19 6 -0.000001440 -0.000000196 0.000000158 20 6 -0.000001002 0.000000498 0.000000008 21 6 0.000000077 0.000000476 0.000000052 22 6 0.000000369 0.000000115 -0.000000122 23 6 0.000001094 -0.000000682 -0.000000093 24 6 0.000000545 -0.000000601 0.000000006 25 6 0.000000160 -0.000000904 0.000000005 26 6 0.000000606 -0.000001186 -0.000000074 27 6 0.000000335 -0.000001685 -0.000000128 28 6 -0.000000354 -0.000001503 -0.000000055 29 6 -0.000000804 -0.000001042 -0.000000044 30 6 -0.000000572 -0.000000810 0.000000054 31 6 -0.000000900 -0.000001497 0.000000417 32 1 0.000001056 0.000001441 -0.000000111 33 1 -0.000000721 0.000002390 0.000000032 34 1 0.000000588 -0.000000601 -0.000000048 35 1 -0.000001642 -0.000001303 0.000000146 36 1 -0.000000372 0.000000904 -0.000000008 37 1 0.000001655 -0.000001073 -0.000000127 38 1 0.000001239 -0.000001286 -0.000000103 39 1 0.000000689 -0.000001787 -0.000000018 40 1 -0.000001462 -0.000000996 0.000000173 41 1 -0.000000928 -0.000000536 0.000000111 42 1 -0.000000288 0.000001897 0.000000006 43 1 0.000000686 0.000002027 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 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 0.000000292 RMS 0.000000055 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= -2.09D-11 DEPred=-4.07D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.94852122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79018 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 -0.00000 0.00000 0.00000 0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00001 0.00001 2.07615 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09334 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 0.00000 0.00000 -0.00000 -0.00000 2.11628 A41 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A42 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A43 2.11008 -0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12874 -0.00000 0.00000 0.00001 0.00001 2.12874 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94699 -0.00000 0.00000 -0.00000 -0.00000 1.94699 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19514 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 -0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00651 D2 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12303 0.00000 0.00000 0.00001 0.00001 3.12303 D5 -0.84908 -0.00000 0.00000 0.00001 0.00001 -0.84907 D6 1.67929 -0.00000 0.00000 0.00001 0.00001 1.67929 D7 2.90133 0.00000 0.00000 0.00001 0.00001 2.90133 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 0.00000 0.00000 -0.00001 -0.00001 3.11780 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11956 -0.00000 0.00000 0.00001 0.00001 -3.11955 D19 0.02016 -0.00000 0.00000 0.00001 0.00001 0.02017 D20 -0.84153 -0.00000 0.00000 -0.00002 -0.00002 -0.84155 D21 -2.99562 -0.00000 0.00000 -0.00002 -0.00002 -2.99564 D22 1.21467 -0.00000 0.00000 -0.00002 -0.00002 1.21465 D23 2.27153 -0.00000 0.00000 -0.00003 -0.00003 2.27150 D24 0.11744 -0.00000 0.00000 -0.00003 -0.00003 0.11741 D25 -1.95546 -0.00000 0.00000 -0.00003 -0.00003 -1.95549 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 0.00000 0.00000 -3.13015 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 -0.00001 -0.00001 -3.13480 D30 1.17761 -0.00000 0.00000 0.00000 0.00000 1.17762 D31 -1.30774 -0.00000 0.00000 0.00000 0.00000 -1.30774 D32 -2.61352 -0.00000 0.00000 0.00000 0.00000 -2.61352 D33 -2.99422 -0.00000 0.00000 0.00000 0.00000 -2.99422 D34 0.80361 -0.00000 0.00000 0.00001 0.00001 0.80361 D35 -0.50217 -0.00000 0.00000 0.00000 0.00000 -0.50217 D36 -0.89704 -0.00000 0.00000 0.00000 0.00000 -0.89704 D37 2.90079 -0.00000 0.00000 0.00001 0.00001 2.90079 D38 1.59501 -0.00000 0.00000 0.00000 0.00000 1.59501 D39 -0.03269 -0.00000 0.00000 -0.00001 -0.00001 -0.03270 D40 -2.58363 -0.00000 0.00000 -0.00001 -0.00001 -2.58364 D41 2.44274 0.00000 0.00000 -0.00001 -0.00001 2.44273 D42 -0.10820 0.00000 0.00000 -0.00001 -0.00001 -0.10821 D43 0.08114 -0.00000 0.00000 0.00001 0.00001 0.08115 D44 2.67808 -0.00000 0.00000 0.00000 0.00000 2.67809 D45 -2.39961 -0.00000 0.00000 0.00001 0.00001 -2.39960 D46 0.19734 -0.00000 0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 0.00000 0.00001 0.00001 -2.87529 D48 0.28264 0.00000 0.00000 0.00000 0.00000 0.28264 D49 -0.25418 0.00000 0.00000 0.00000 0.00000 -0.25418 D50 2.90375 -0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 0.00000 0.00000 0.00001 0.00001 2.30955 D52 -0.81571 0.00000 0.00000 0.00000 0.00000 -0.81570 D53 0.02082 0.00000 0.00000 -0.00001 -0.00001 0.02081 D54 3.06521 0.00000 0.00000 -0.00000 -0.00000 3.06521 D55 -2.55057 -0.00000 0.00000 -0.00001 -0.00001 -2.55057 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49382 D57 1.17527 -0.00000 0.00000 -0.00001 -0.00001 1.17526 D58 -2.06352 -0.00000 0.00000 -0.00001 -0.00001 -2.06353 D59 -0.23612 -0.00000 0.00000 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-0.00700 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000288 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.026821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726817 5.241280 7.313420 2 9 0 -1.081510 8.017043 3.886709 3 9 0 3.942158 9.708360 4.065599 4 8 0 3.113901 5.632800 4.849624 5 1 0 3.282290 5.418401 3.910373 6 7 0 5.206649 7.486700 0.927492 7 7 0 4.349792 6.049018 2.434311 8 7 0 4.957441 7.084213 3.062102 9 7 0 2.067055 7.504741 8.473855 10 7 0 -0.540068 9.410935 15.374091 11 6 0 4.523344 6.339387 1.157434 12 6 0 5.457256 7.928590 2.149248 13 6 0 4.960811 7.154223 4.513351 14 6 0 3.562553 6.916617 5.053955 15 6 0 2.450151 8.030536 4.955482 16 6 0 1.092309 7.559572 4.617081 17 6 0 0.152932 8.435486 4.211156 18 6 0 0.395427 9.854086 4.353634 19 6 0 1.685117 10.264558 4.333123 20 6 0 2.693285 9.394636 4.472546 21 6 0 3.119301 7.538026 6.306961 22 6 0 2.338021 6.871829 7.369166 23 6 0 1.066604 5.465573 8.879400 24 6 0 1.345836 6.720277 9.346058 25 6 0 0.942428 7.281851 10.650005 26 6 0 0.409134 6.470535 11.659502 27 6 0 0.024106 7.012963 12.874865 28 6 0 0.174769 8.386417 13.099387 29 6 0 0.713076 9.206831 12.101979 30 6 0 1.092494 8.653117 10.889334 31 6 0 -0.220476 8.952993 14.357408 32 1 0 4.144060 5.700266 0.373476 33 1 0 5.982899 8.833485 2.414377 34 1 0 0.856079 6.507996 4.713074 35 1 0 -0.443397 10.491746 4.627891 36 1 0 3.765114 8.310337 6.711891 37 1 0 0.508487 4.673601 9.356785 38 1 0 0.300786 5.402567 11.506775 39 1 0 -0.386511 6.377560 13.651100 40 1 0 0.830418 10.270024 12.278066 41 1 0 1.509733 9.282262 10.112388 42 1 0 5.360543 8.120334 4.807287 43 1 0 5.603784 6.364223 4.909242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228184 0.000000 3 F 5.950705 5.303753 0.000000 4 O 2.854396 4.920700 4.232127 0.000000 5 H 3.745877 5.079000 4.343187 0.978016 0.000000 6 N 7.611256 6.969876 4.047521 4.816603 4.108357 7 N 5.598048 5.956644 4.027164 2.744887 1.927692 8 N 5.648632 6.165961 2.987299 2.949657 2.510105 9 N 2.566248 5.587291 5.273014 4.211306 5.162846 10 N 9.354101 11.584301 12.168024 11.763936 12.726648 11 C 6.850005 6.455839 4.488339 4.014731 3.157072 12 C 6.914223 6.766243 3.022500 4.249000 3.759400 13 C 4.685985 6.135696 2.785992 2.416379 2.488793 14 C 3.358849 4.913320 2.985762 1.375219 1.905512 15 C 3.723309 3.689863 2.415175 2.490162 2.933931 16 C 3.612108 2.338420 3.611518 2.802386 3.143257 17 C 4.722722 1.343208 3.999953 4.126746 4.357310 18 C 5.640116 2.402933 3.561391 5.045331 5.310910 19 C 5.840996 3.592330 2.339906 4.874565 5.120050 20 C 5.123962 4.060793 1.350449 3.804013 4.058744 21 C 2.868277 4.871744 3.226632 2.398697 3.203593 22 C 1.742231 5.013204 4.640336 2.912949 3.868765 23 C 1.714200 6.004278 7.031553 4.523105 5.440838 24 C 2.542478 6.113763 6.599453 4.952431 5.915353 25 C 3.988984 7.097817 7.631562 6.409296 7.373604 26 C 4.704868 8.064119 8.979595 7.375093 8.331327 27 C 6.080111 9.111395 10.010968 8.709545 9.670600 28 C 6.765955 9.305273 9.876745 9.180386 10.144150 29 C 6.299489 8.492749 8.675362 8.434116 9.383787 30 C 4.982987 7.359867 7.469771 7.048865 7.997780 31 C 8.196739 10.547650 11.127419 10.608473 11.571657 32 H 7.363189 6.709459 5.453197 4.593657 3.651265 33 H 7.417466 7.262246 2.767050 4.940240 4.603705 34 H 3.020687 2.591207 4.492820 2.425360 2.778137 35 H 6.284050 2.660958 4.490318 6.026018 6.335172 36 H 3.733042 5.617601 2.998112 3.325856 4.055233 37 H 2.445798 6.605182 8.070660 5.293651 6.157281 38 H 4.432133 8.173838 9.336517 7.230787 8.160572 39 H 6.776686 9.925435 11.032382 9.501238 10.452839 40 H 7.123167 8.896418 8.800171 9.049856 9.978387 41 H 4.920455 6.861078 6.531609 6.602167 7.519067 42 H 5.270069 6.508316 2.254717 3.352167 3.524774 43 H 4.698079 6.962079 3.828314 2.595776 2.698454 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173431 6.618619 6.149654 0.000000 10 N 15.666259 14.235558 13.682884 7.618656 0.000000 11 C 1.355030 1.320927 2.090686 7.805218 15.400840 12 C 1.323162 2.200120 1.340183 7.188447 14.596634 13 C 3.609621 2.432536 1.452941 4.917548 12.381764 14 C 4.478364 2.869670 2.437474 3.778640 11.382369 15 C 4.911083 3.727110 3.281298 3.578013 10.926771 16 C 5.526859 4.202077 4.193230 3.978423 11.036551 17 C 6.101041 5.144515 5.121481 4.764531 11.226881 18 C 6.363241 5.813721 5.491105 5.028915 11.068965 19 C 5.631697 5.336362 4.736898 4.990805 11.295268 20 C 4.746011 4.253419 3.528995 4.469267 11.370951 21 C 5.770472 4.327664 3.756836 2.409099 9.955482 22 C 7.078295 5.392313 5.045519 1.301667 8.877459 23 C 9.190091 7.256645 7.183284 2.307288 7.767129 24 C 9.293306 7.566148 7.257013 1.377054 6.865381 25 C 10.618512 8.979289 8.586947 2.459694 5.389599 26 C 11.799355 10.040448 9.745716 3.737195 4.831678 27 C 13.031612 11.342218 10.983314 4.876923 3.509230 28 C 13.201680 11.689230 11.194498 5.074805 2.595170 29 C 12.166356 10.800986 10.209775 4.230089 3.509807 30 C 10.840899 9.427552 8.869320 2.846590 4.832452 31 C 14.559064 13.095063 12.565314 6.476606 1.159954 32 H 2.151133 2.100236 3.131391 8.554895 16.147092 33 H 2.151098 3.228110 2.128630 7.335985 14.520218 34 H 5.849440 4.196361 4.458576 4.074731 11.137035 35 H 7.392312 6.893786 6.575107 5.478687 10.800847 36 H 6.017946 4.873715 4.030630 2.576220 9.735483 37 H 10.051827 8.035424 8.076340 3.350232 7.729798 38 H 11.846195 9.956001 9.789018 4.091142 5.632955 39 H 13.942878 12.180183 11.882090 5.839040 3.491939 40 H 12.479336 11.273970 10.588470 4.862929 3.493084 41 H 10.062482 8.801856 8.150131 2.480923 5.648341 42 H 3.934207 3.308018 2.069229 4.966865 12.171287 43 H 4.155960 2.792335 2.085202 5.149340 12.511692 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612660 1.517839 0.000000 15 C 4.645781 4.114368 2.695703 1.577323 0.000000 16 C 5.022949 5.027836 3.891063 2.589663 1.476502 17 C 5.728817 5.713515 4.984842 3.826589 2.448514 18 C 6.293529 5.847134 5.306364 4.376055 2.812375 19 C 5.792021 4.945209 4.520712 3.905518 2.442021 20 C 4.865555 3.896991 3.187912 2.689654 1.467348 21 C 5.470439 4.785933 2.599134 1.467190 1.586450 22 C 6.606417 6.172027 3.887730 2.619482 2.679747 23 C 8.505373 8.404715 6.089234 4.792632 4.887778 24 C 8.791769 8.376030 6.050736 4.834722 4.713115 25 C 10.189215 9.647011 7.336362 6.189849 5.938127 26 C 11.279954 10.865284 8.500156 7.333232 7.179362 27 C 12.569608 12.058041 9.711124 8.584668 8.344925 28 C 12.872866 12.166340 9.906791 8.852478 8.463286 29 C 11.938318 11.099459 8.935531 7.939726 7.448055 30 C 10.575157 9.796182 7.606820 6.570257 6.118941 31 C 14.267939 13.502786 11.268840 10.247555 9.817301 32 H 1.080241 3.137399 4.463142 4.870784 5.412417 33 H 3.151307 1.079551 2.875809 4.061998 4.425184 34 H 5.110757 5.455467 4.160086 2.758291 2.217646 35 H 7.345385 6.894284 6.352766 5.386159 3.812807 36 H 5.942352 4.881269 2.756785 2.175371 2.211874 37 H 9.280263 9.329194 7.031040 5.733480 5.866050 38 H 11.216795 10.978765 8.584411 7.387175 7.378715 39 H 13.423853 12.994149 10.615814 9.476107 9.294771 40 H 12.359452 11.379055 9.330549 8.420076 7.826818 41 H 9.896139 8.990382 6.912865 5.949629 5.389331 42 H 4.146577 2.666700 1.086073 2.177740 2.915546 43 H 3.904361 3.175891 1.092815 2.119601 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783703 2.389136 1.353591 0.000000 20 C 2.439564 2.727945 2.346356 1.338883 0.000000 21 C 2.639102 3.741280 4.074201 3.658811 2.644536 22 C 3.098187 4.146404 4.664864 4.599397 3.857612 23 C 4.748985 5.607824 6.339723 6.639387 6.124050 24 C 4.809565 5.543661 5.970622 6.148704 5.720047 25 C 6.041173 6.588851 6.823481 7.025036 6.759465 26 C 7.158800 7.707433 8.051354 8.348567 8.088266 27 C 8.344509 8.780662 8.990063 9.289413 9.132133 28 C 8.571760 8.888393 8.870791 9.091532 9.043330 29 C 7.673394 7.948196 7.781817 7.900555 7.884462 30 C 6.366867 6.747459 6.681586 6.777304 6.654889 31 C 9.926681 10.166301 10.063141 10.287749 10.314822 32 H 5.547827 6.175623 6.866450 6.523647 5.705741 33 H 5.512952 6.113537 6.001849 4.919399 3.920779 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310008 2.181165 1.088785 2.160804 3.326644 36 H 3.477897 4.395133 4.393100 3.715361 2.709094 37 H 5.579827 6.384019 7.202897 7.607920 7.135636 38 H 7.262717 7.902311 8.425698 8.775911 8.434515 39 H 9.230253 9.676705 9.956934 10.306556 10.140698 40 H 8.130549 8.300575 7.947253 7.990785 8.072343 41 H 5.774106 6.114121 5.893378 5.864773 5.763787 42 H 4.309114 5.251086 5.278644 4.281506 2.974922 43 H 4.676284 5.872754 6.294031 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864816 3.588830 2.539553 1.475934 0.000000 26 C 6.093786 4.721083 3.028396 2.508347 1.400614 27 C 7.279649 5.973847 4.409644 3.779565 2.421904 28 C 7.451650 6.309443 5.209126 4.270234 2.794430 29 C 6.492847 5.521974 4.950456 3.765426 2.422061 30 C 5.133178 4.137137 3.768414 2.486313 1.400061 31 C 8.829833 7.727398 6.620215 5.705434 4.229645 32 H 6.295533 7.319427 9.048567 9.453979 10.879288 33 H 5.003061 6.456250 8.792572 8.603267 9.779545 34 H 2.953576 3.063225 4.299911 4.663632 5.987775 35 H 4.923064 5.324910 6.754099 6.299717 6.963461 36 H 1.085130 2.130237 4.480261 3.914082 4.953190 37 H 4.931806 3.482820 1.080097 2.211369 2.943415 38 H 6.288265 4.840338 2.737434 2.738099 2.162745 39 H 8.220327 6.865135 5.070739 4.653157 3.404467 40 H 6.953912 6.157751 5.889777 4.632821 3.404748 41 H 4.484901 3.744531 4.035312 2.679158 2.147676 42 H 2.758854 4.154230 6.485968 6.219202 7.372934 43 H 3.082870 4.119963 6.095550 6.159727 7.451620 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719907 2.453868 1.435216 2.454163 3.720397 32 H 11.912907 13.228073 13.598511 12.713199 11.340840 33 H 11.050915 12.175522 12.169786 11.034494 9.786393 34 H 6.960892 8.219611 8.621072 7.867660 6.542447 35 H 8.144968 8.962872 8.751045 7.671403 6.704117 36 H 6.255104 7.325338 7.327788 6.258729 4.971059 37 H 2.922559 4.252544 5.282371 5.303596 4.304222 38 H 1.084260 2.131102 3.384620 3.872554 3.402074 39 H 2.146663 1.083921 2.157528 3.407880 3.872075 40 H 3.872495 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.735998 9.783761 8.717337 7.449255 43 H 8.518316 9.747042 10.032046 9.150678 7.832769 31 32 33 34 35 31 C 0.000000 32 H 15.005991 0.000000 33 H 13.458534 4.166973 0.000000 34 H 10.007505 5.504122 6.080805 0.000000 35 H 9.852967 7.880551 6.996196 4.191200 0.000000 36 H 8.645917 6.865243 4.864245 3.963103 5.178143 37 H 6.621995 9.745320 9.770919 5.004985 7.557733 38 H 4.582940 11.781754 11.257412 6.905410 8.589097 39 H 2.675685 14.045644 13.147810 9.024930 9.917059 40 H 2.676307 13.175059 11.220698 8.448823 7.758668 41 H 4.595894 10.705922 8.914594 6.105440 5.946198 42 H 11.092607 5.195694 2.573311 4.785259 6.272280 43 H 11.396999 4.810905 3.530628 4.753930 7.326937 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591480 2.279691 0.000000 39 H 8.314099 4.705916 2.453797 0.000000 40 H 6.590533 6.321193 4.956565 4.303187 0.000000 41 H 4.194611 4.776315 4.296266 4.955352 2.475339 42 H 2.491789 7.491352 8.824429 10.690132 8.997541 43 H 3.227632 6.971434 8.519039 10.597354 9.609364 41 42 43 41 H 0.000000 42 H 6.657546 0.000000 43 H 7.235256 1.775805 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): 0.3258565 0.0643682 0.0619615 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 2863.8692919458 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 = 2863.8351440496 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000010 -0.000004 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 4.11D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2429 2002. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001243 -0.000000364 -0.000000147 2 9 -0.000000240 -0.000001673 0.000000040 3 9 -0.000001161 0.000001118 0.000000054 4 8 0.000001276 0.000000635 -0.000000232 5 1 0.000001225 0.000000951 0.000000096 6 7 0.000000112 0.000002297 -0.000000148 7 7 0.000000742 0.000001316 0.000000020 8 7 0.000000073 0.000001762 -0.000000375 9 7 0.000000100 -0.000000081 0.000000022 10 7 -0.000001107 -0.000001802 0.000000209 11 6 0.000000705 0.000001616 0.000000317 12 6 -0.000000002 0.000001943 -0.000000026 13 6 0.000000221 0.000001795 -0.000000071 14 6 -0.000000094 0.000000354 -0.000000143 15 6 0.000000175 0.000000614 -0.000000062 16 6 -0.000000103 -0.000000406 0.000000032 17 6 -0.000000494 -0.000001148 0.000000089 18 6 -0.000001215 -0.000000730 0.000000142 19 6 -0.000001640 0.000000014 0.000000059 20 6 -0.000001121 0.000000206 0.000000231 21 6 0.000000159 0.000000573 -0.000000055 22 6 0.000000379 0.000000077 0.000000078 23 6 0.000001374 -0.000000797 -0.000000145 24 6 0.000000403 -0.000000548 -0.000000091 25 6 0.000000178 -0.000000811 -0.000000016 26 6 0.000000718 -0.000001314 -0.000000082 27 6 0.000000294 -0.000001263 0.000000202 28 6 -0.000000488 -0.000001400 0.000000045 29 6 -0.000000967 -0.000001050 0.000000257 30 6 -0.000000628 -0.000000862 0.000000042 31 6 -0.000000518 -0.000002072 -0.000000236 32 1 0.000001020 0.000001470 -0.000000068 33 1 -0.000000715 0.000002355 0.000000079 34 1 0.000000623 -0.000000607 -0.000000071 35 1 -0.000001615 -0.000001391 0.000000174 36 1 -0.000000402 0.000000846 0.000000059 37 1 0.000001612 -0.000001014 -0.000000166 38 1 0.000001274 -0.000001272 -0.000000104 39 1 0.000000733 -0.000001760 -0.000000103 40 1 -0.000001527 -0.000001074 0.000000107 41 1 -0.000000957 -0.000000522 0.000000064 42 1 -0.000000341 0.000001944 0.000000012 43 1 0.000000697 0.000002074 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 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 0.000000291 RMS 0.000000084 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= 8.87D-11 DEPred=-3.03D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.16885235D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37494 0.62506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79018 0.00000 0.00000 -0.00000 0.00000 2.79018 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 0.00000 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D91 0.00899 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12039 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 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 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 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 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.618158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726849 5.241265 7.313429 2 9 0 -1.081511 8.017079 3.886767 3 9 0 3.942173 9.708353 4.065596 4 8 0 3.113895 5.632796 4.849616 5 1 0 3.282274 5.418403 3.910361 6 7 0 5.206640 7.486694 0.927478 7 7 0 4.349765 6.049021 2.434296 8 7 0 4.957433 7.084204 3.062088 9 7 0 2.067067 7.504735 8.473854 10 7 0 -0.540123 9.410949 15.374059 11 6 0 4.523317 6.339391 1.157419 12 6 0 5.457258 7.928576 2.149234 13 6 0 4.960812 7.154209 4.513337 14 6 0 3.562557 6.916609 5.053950 15 6 0 2.450165 8.030537 4.955494 16 6 0 1.092314 7.559588 4.617107 17 6 0 0.152939 8.435511 4.211200 18 6 0 0.395447 9.854108 4.353682 19 6 0 1.685141 10.264569 4.333155 20 6 0 2.693304 9.394637 4.472561 21 6 0 3.119322 7.538014 6.306964 22 6 0 2.338042 6.871819 7.369170 23 6 0 1.066630 5.465561 8.879406 24 6 0 1.345850 6.720271 9.346058 25 6 0 0.942429 7.281848 10.649999 26 6 0 0.409170 6.470528 11.659511 27 6 0 0.024127 7.012960 12.874867 28 6 0 0.174742 8.386422 13.099368 29 6 0 0.713015 9.206842 12.101946 30 6 0 1.092448 8.653123 10.889307 31 6 0 -0.220518 8.953002 14.357383 32 1 0 4.144021 5.700278 0.373461 33 1 0 5.982917 8.833462 2.414364 34 1 0 0.856077 6.508013 4.713098 35 1 0 -0.443367 10.491774 4.627954 36 1 0 3.765146 8.310316 6.711893 37 1 0 0.508514 4.673589 9.356793 38 1 0 0.300861 5.402554 11.506800 39 1 0 -0.386462 6.377554 13.651114 40 1 0 0.830319 10.270042 12.278017 41 1 0 1.509661 9.282272 10.112350 42 1 0 5.360552 8.120317 4.807273 43 1 0 5.603785 6.364205 4.909220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228197 0.000000 3 F 5.950711 5.303752 0.000000 4 O 2.854395 4.920703 4.232127 0.000000 5 H 3.745877 5.079005 4.343182 0.978015 0.000000 6 N 7.611260 6.969902 4.047522 4.816605 4.108358 7 N 5.598045 5.956650 4.027156 2.744884 1.927689 8 N 5.648629 6.165970 2.987296 2.949657 2.510103 9 N 2.566248 5.587254 5.273016 4.211308 5.162846 10 N 9.354100 11.584208 12.168023 11.763937 12.726646 11 C 6.850006 6.455856 4.488332 4.014731 3.157071 12 C 6.914225 6.766266 3.022505 4.249002 3.759401 13 C 4.685979 6.135699 2.785991 2.416379 2.488793 14 C 3.358846 4.913320 2.985764 1.375219 1.905511 15 C 3.723317 3.689863 2.415175 2.490163 2.933931 16 C 3.612119 2.338420 3.611517 2.802388 3.143260 17 C 4.722735 1.343208 3.999953 4.126748 4.357313 18 C 5.640129 2.402934 3.561391 5.045333 5.310911 19 C 5.841006 3.592330 2.339906 4.874566 5.120050 20 C 5.123970 4.060793 1.350449 3.804014 4.058743 21 C 2.868277 4.871741 3.226637 2.398698 3.203593 22 C 1.742231 5.013192 4.640341 2.912950 3.868765 23 C 1.714200 6.004265 7.031558 4.523105 5.440837 24 C 2.542478 6.113727 6.599456 4.952432 5.915353 25 C 3.988984 7.097761 7.631563 6.409297 7.373603 26 C 4.704868 8.064087 8.979597 7.375093 8.331327 27 C 6.080111 9.111347 10.010969 8.709546 9.670600 28 C 6.765954 9.305193 9.876745 9.180387 10.144148 29 C 6.299488 8.492645 8.675362 8.434117 9.383785 30 C 4.982985 7.359771 7.469772 7.048866 7.997777 31 C 8.196738 10.547562 11.127419 10.608474 11.571655 32 H 7.363191 6.709475 5.453188 4.593656 3.651264 33 H 7.417468 7.262272 2.767063 4.940243 4.603706 34 H 3.020697 2.591207 4.492819 2.425362 2.778140 35 H 6.284064 2.660958 4.490318 6.026020 6.335174 36 H 3.733038 5.617598 2.998122 3.325856 4.055232 37 H 2.445798 6.605171 8.070665 5.293650 6.157281 38 H 4.432134 8.173836 9.336518 7.230786 8.160573 39 H 6.776687 9.925403 11.032383 9.501239 10.452840 40 H 7.123165 8.896292 8.800170 9.049857 9.978383 41 H 4.920453 6.860960 6.531608 6.602168 7.519063 42 H 5.270063 6.508315 2.254716 3.352167 3.524773 43 H 4.698069 6.962082 3.828313 2.595778 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618617 6.149657 0.000000 10 N 15.666262 14.235556 13.682891 7.618656 0.000000 11 C 1.355030 1.320927 2.090685 7.805217 15.400836 12 C 1.323162 2.200120 1.340183 7.188454 14.596644 13 C 3.609621 2.432536 1.452941 4.917553 12.381779 14 C 4.478368 2.869668 2.437475 3.778641 11.382371 15 C 4.911093 3.727107 3.281299 3.578002 10.926750 16 C 5.526877 4.202079 4.193235 3.978398 11.036503 17 C 6.101064 5.144519 5.121489 4.764500 11.226809 18 C 6.363262 5.813722 5.491111 5.028885 11.068893 19 C 5.631713 5.336360 4.736901 4.990786 11.295221 20 C 4.746022 4.253415 3.528997 4.469257 11.370927 21 C 5.770477 4.327661 3.756836 2.409100 9.955483 22 C 7.078299 5.392310 5.045520 1.301667 8.877459 23 C 9.190094 7.256642 7.183283 2.307288 7.767127 24 C 9.293310 7.566145 7.257015 1.377054 6.865380 25 C 10.618516 8.979287 8.586951 2.459694 5.389599 26 C 11.799358 10.040445 9.745716 3.737193 4.831678 27 C 13.031615 11.342216 10.983316 4.876921 3.509230 28 C 13.201683 11.689228 11.194504 5.074805 2.595170 29 C 12.166360 10.800984 10.209785 4.230091 3.509806 30 C 10.840904 9.427550 8.869329 2.846593 4.832451 31 C 14.559068 13.095061 12.565321 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554892 16.147081 33 H 2.151098 3.228110 2.128630 7.335995 14.520236 34 H 5.849456 4.196364 4.458582 4.074707 11.136988 35 H 7.392335 6.893788 6.575113 5.478653 10.800756 36 H 6.017950 4.873713 4.030630 2.576226 9.735495 37 H 10.051831 8.035421 8.076339 3.350232 7.729794 38 H 11.846196 9.955997 9.789013 4.091137 5.632955 39 H 13.942880 12.180181 11.882090 5.839038 3.491939 40 H 12.479341 11.273968 10.588483 4.862933 3.493083 41 H 10.062487 8.801854 8.150143 2.480929 5.648341 42 H 3.934206 3.308018 2.069229 4.966871 12.171305 43 H 4.155957 2.792339 2.085202 5.149349 12.511719 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612665 1.517839 0.000000 15 C 4.645784 4.114377 2.695701 1.577323 0.000000 16 C 5.022958 5.027852 3.891064 2.589663 1.476502 17 C 5.728831 5.713536 4.984843 3.826589 2.448514 18 C 6.293540 5.847153 5.306364 4.376056 2.812375 19 C 5.792027 4.945225 4.520711 3.905519 2.442021 20 C 4.865557 3.897003 3.187911 2.689654 1.467348 21 C 5.470440 4.785938 2.599132 1.467190 1.586450 22 C 6.606418 6.172032 3.887731 2.619482 2.679745 23 C 8.505372 8.404718 6.089233 4.792631 4.887777 24 C 8.791768 8.376035 6.050740 4.834722 4.713106 25 C 10.189213 9.647018 7.336370 6.189850 5.938114 26 C 11.279952 10.865287 8.500157 7.333230 7.179355 27 C 12.569606 12.058046 9.711128 8.584668 8.344915 28 C 12.872863 12.166349 9.906804 8.852480 8.463268 29 C 11.938314 11.099473 8.935551 7.939730 7.448031 30 C 10.575154 9.796195 7.606838 6.570261 6.118918 31 C 14.267936 13.502796 11.268855 10.247557 9.817281 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062005 4.425197 34 H 5.110767 5.455481 4.160087 2.758290 2.217646 35 H 7.345397 6.894303 6.352765 5.386159 3.812807 36 H 5.942352 4.881273 2.756783 2.175371 2.211875 37 H 9.280262 9.329197 7.031039 5.733478 5.866050 38 H 11.216794 10.978764 8.584402 7.387171 7.378714 39 H 13.423852 12.994152 10.615814 9.476105 9.294763 40 H 12.359448 11.379072 9.330576 8.420082 7.826789 41 H 9.896134 8.990397 6.912890 5.949635 5.389300 42 H 4.146576 2.666700 1.086073 2.177739 2.915542 43 H 3.904361 3.175886 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639099 3.741278 4.074199 3.658811 2.644538 22 C 3.098179 4.146394 4.664857 4.599393 3.857612 23 C 4.748979 5.607815 6.339717 6.639385 6.124051 24 C 4.809544 5.543632 5.970597 6.148688 5.720039 25 C 6.041141 6.588807 6.823439 7.025010 6.759452 26 C 7.158783 7.707409 8.051331 8.348553 8.088259 27 C 8.344485 8.780626 8.990028 9.289391 9.132122 28 C 8.571718 8.888331 8.870729 9.091492 9.043311 29 C 7.673338 7.948114 7.781735 7.900501 7.884436 30 C 6.366813 6.747381 6.681510 6.777254 6.654865 31 C 9.926636 10.166234 10.063073 10.287706 10.314801 32 H 5.547836 6.175635 6.866460 6.523651 5.705742 33 H 5.512970 6.113561 6.001874 4.919422 3.920797 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477895 4.395132 4.393100 3.715363 2.709098 37 H 5.579823 6.384013 7.202894 7.607920 7.135638 38 H 7.262716 7.902309 8.425697 8.775910 8.434514 39 H 9.230236 9.676680 9.956910 10.306541 10.140690 40 H 8.130482 8.300475 7.947150 7.990718 8.072310 41 H 5.774038 6.114023 5.893278 5.864708 5.763755 42 H 4.309111 5.251084 5.278640 4.281501 2.974918 43 H 4.676285 5.872756 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093784 4.721081 3.028397 2.508346 1.400614 27 C 7.279648 5.973846 4.409645 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492851 5.521976 4.950453 3.765426 2.422061 30 C 5.133182 4.137139 3.768411 2.486313 1.400061 31 C 8.829834 7.727398 6.620213 5.705434 4.229645 32 H 6.295533 7.319427 9.048565 9.453975 10.879283 33 H 5.003068 6.456257 8.792577 8.603276 9.779556 34 H 2.953572 3.063215 4.299902 4.663609 5.987743 35 H 4.923061 5.324901 6.754092 6.299686 6.963411 36 H 1.085130 2.130238 4.480261 3.914085 4.953197 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288259 4.840333 2.737438 2.738098 2.162744 39 H 8.220325 6.865133 5.070740 4.653157 3.404466 40 H 6.953919 6.157753 5.889773 4.632821 3.404748 41 H 4.484909 3.744534 4.035308 2.679158 2.147676 42 H 2.758851 4.154230 6.485967 6.219207 7.372943 43 H 3.082867 4.119964 6.095549 6.159734 7.451634 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912905 13.228069 13.598502 12.713188 11.340830 33 H 11.050920 12.175530 12.169801 11.034515 9.786413 34 H 6.960874 8.219586 8.621030 7.867605 6.542395 35 H 8.144939 8.962828 8.750967 7.671299 6.704022 36 H 6.255103 7.325340 7.327799 6.258748 4.971079 37 H 2.922562 4.252545 5.282367 5.303590 4.304216 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736003 9.783777 8.717361 7.449278 43 H 8.518318 9.747051 10.032069 9.150711 7.832800 31 32 33 34 35 31 C 0.000000 32 H 15.005982 0.000000 33 H 13.458551 4.166973 0.000000 34 H 10.007460 5.504131 6.080821 0.000000 35 H 9.852882 7.880562 6.996221 4.191200 0.000000 36 H 8.645929 6.865243 4.864252 3.963100 5.178141 37 H 6.621991 9.745319 9.770923 5.004978 7.557729 38 H 4.582940 11.781755 11.257410 6.905410 8.589095 39 H 2.675684 14.045642 13.147815 9.024913 9.917029 40 H 2.676307 13.175045 11.220725 8.448758 7.758538 41 H 4.595894 10.705909 8.914620 6.105375 5.946076 42 H 11.092624 5.195693 2.573310 4.785257 6.272275 43 H 11.397024 4.810907 3.530620 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591470 2.279702 0.000000 39 H 8.314097 4.705919 2.453798 0.000000 40 H 6.590559 6.321186 4.956565 4.303187 0.000000 41 H 4.194642 4.776308 4.296265 4.955352 2.475340 42 H 2.491786 7.491351 8.824419 10.690132 8.997574 43 H 3.227626 6.971432 8.519027 10.597356 9.609407 41 42 43 41 H 0.000000 42 H 6.657578 0.000000 43 H 7.235297 1.775805 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): 0.3258575 0.0643684 0.0619615 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 2863.8699886375 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 = 2863.8358407271 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.89D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2633 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 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 0.000001299 -0.000000267 -0.000000120 2 9 -0.000000230 -0.000001655 0.000000061 3 9 -0.000001201 0.000001132 0.000000080 4 8 0.000001098 0.000000654 -0.000000120 5 1 0.000001209 0.000000783 -0.000000111 6 7 0.000000061 0.000002042 -0.000000067 7 7 0.000000854 0.000001493 -0.000000067 8 7 0.000000190 0.000001750 -0.000000096 9 7 0.000000063 -0.000000124 0.000000015 10 7 -0.000001026 -0.000001924 0.000000138 11 6 0.000000628 0.000001613 -0.000000008 12 6 -0.000000141 0.000002050 0.000000090 13 6 0.000000268 0.000001699 -0.000000039 14 6 0.000000330 0.000000763 -0.000000093 15 6 -0.000000164 0.000000356 0.000000066 16 6 0.000000011 -0.000000516 0.000000005 17 6 -0.000000556 -0.000000949 0.000000008 18 6 -0.000001266 -0.000000854 0.000000131 19 6 -0.000001501 -0.000000188 0.000000150 20 6 -0.000001044 0.000000484 0.000000065 21 6 0.000000043 0.000000562 0.000000005 22 6 0.000000407 0.000000073 -0.000000030 23 6 0.000001225 -0.000000724 -0.000000090 24 6 0.000000468 -0.000000604 -0.000000072 25 6 0.000000203 -0.000000874 -0.000000016 26 6 0.000000661 -0.000001244 -0.000000018 27 6 0.000000356 -0.000001395 0.000000008 28 6 -0.000000459 -0.000001405 0.000000109 29 6 -0.000000944 -0.000001135 0.000000176 30 6 -0.000000603 -0.000000792 0.000000056 31 6 -0.000000662 -0.000001824 -0.000000113 32 1 0.000001031 0.000001453 -0.000000119 33 1 -0.000000716 0.000002389 0.000000042 34 1 0.000000592 -0.000000646 -0.000000049 35 1 -0.000001629 -0.000001346 0.000000174 36 1 -0.000000387 0.000000915 0.000000035 37 1 0.000001634 -0.000001049 -0.000000147 38 1 0.000001240 -0.000001295 -0.000000118 39 1 0.000000699 -0.000001779 -0.000000075 40 1 -0.000001484 -0.000001035 0.000000130 41 1 -0.000000931 -0.000000529 0.000000081 42 1 -0.000000314 0.000001906 0.000000014 43 1 0.000000689 0.000002036 -0.000000071 ------------------------------------------------------------------- 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 0.000000178 RMS 0.000000032 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= -1.00D-10 DEPred=-4.62D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.05676275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79018 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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1.21467 D23 2.27151 0.00000 0.00000 0.00002 0.00002 2.27153 D24 0.11743 0.00000 0.00000 0.00002 0.00002 0.11744 D25 -1.95547 0.00000 0.00000 0.00002 0.00002 -1.95546 D26 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D27 -3.13015 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13479 D30 1.17761 0.00000 0.00000 -0.00000 -0.00000 1.17761 D31 -1.30774 0.00000 0.00000 -0.00000 -0.00000 -1.30774 D32 -2.61352 0.00000 0.00000 -0.00000 -0.00000 -2.61352 D33 -2.99422 -0.00000 0.00000 -0.00000 -0.00000 -2.99422 D34 0.80361 0.00000 0.00000 -0.00000 -0.00000 0.80360 D35 -0.50217 0.00000 0.00000 -0.00000 -0.00000 -0.50217 D36 -0.89704 0.00000 0.00000 -0.00000 -0.00000 -0.89704 D37 2.90079 0.00000 0.00000 -0.00000 -0.00000 2.90079 D38 1.59501 0.00000 0.00000 -0.00000 -0.00000 1.59501 D39 -0.03269 0.00000 0.00000 0.00000 0.00000 -0.03269 D40 -2.58363 0.00000 0.00000 0.00000 0.00000 -2.58363 D41 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0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57335 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49001 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79404 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05166 0.00000 0.00000 0.00002 0.00002 -0.05164 D76 3.07308 0.00000 0.00000 0.00002 0.00002 3.07310 D77 1.28483 0.00000 0.00000 0.00002 0.00002 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000148 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.945396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726881 5.241250 7.313439 2 9 0 -1.081512 8.017107 3.886825 3 9 0 3.942185 9.708345 4.065590 4 8 0 3.113893 5.632791 4.849608 5 1 0 3.282259 5.418405 3.910351 6 7 0 5.206630 7.486692 0.927464 7 7 0 4.349736 6.049028 2.434280 8 7 0 4.957425 7.084199 3.062073 9 7 0 2.067082 7.504728 8.473855 10 7 0 -0.540181 9.410966 15.374026 11 6 0 4.523288 6.339400 1.157404 12 6 0 5.457262 7.928564 2.149221 13 6 0 4.960815 7.154197 4.513322 14 6 0 3.562563 6.916600 5.053946 15 6 0 2.450178 8.030537 4.955505 16 6 0 1.092319 7.559597 4.617134 17 6 0 0.152945 8.435529 4.211243 18 6 0 0.395465 9.854124 4.353729 19 6 0 1.685160 10.264576 4.333186 20 6 0 2.693320 9.394637 4.472574 21 6 0 3.119344 7.538002 6.306967 22 6 0 2.338065 6.871808 7.369174 23 6 0 1.066657 5.465549 8.879413 24 6 0 1.345867 6.720263 9.346060 25 6 0 0.942433 7.281846 10.649995 26 6 0 0.409197 6.470523 11.659516 27 6 0 0.024138 7.012960 12.874866 28 6 0 0.174714 8.386429 13.099350 29 6 0 0.712966 9.206851 12.101917 30 6 0 1.092414 8.653128 10.889286 31 6 0 -0.220561 8.953013 14.357357 32 1 0 4.143976 5.700298 0.373445 33 1 0 5.982938 8.833440 2.414353 34 1 0 0.856078 6.508024 4.713123 35 1 0 -0.443342 10.491794 4.628016 36 1 0 3.765177 8.310298 6.711895 37 1 0 0.508542 4.673578 9.356801 38 1 0 0.300918 5.402544 11.506818 39 1 0 -0.386434 6.377552 13.651121 40 1 0 0.830241 10.270056 12.277975 41 1 0 1.509610 9.282278 10.112321 42 1 0 5.360562 8.120301 4.807260 43 1 0 5.603787 6.364188 4.909198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228206 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854394 4.920705 4.232126 0.000000 5 H 3.745878 5.079006 4.343177 0.978015 0.000000 6 N 7.611265 6.969927 4.047517 4.816609 4.108361 7 N 5.598042 5.956650 4.027142 2.744882 1.927687 8 N 5.648627 6.165978 2.987290 2.949657 2.510104 9 N 2.566248 5.587220 5.273020 4.211309 5.162845 10 N 9.354098 11.584113 12.168022 11.763938 12.726643 11 C 6.850007 6.455867 4.488320 4.014731 3.157072 12 C 6.914228 6.766289 3.022507 4.249006 3.759403 13 C 4.685974 6.135702 2.785991 2.416379 2.488794 14 C 3.358845 4.913321 2.985766 1.375218 1.905510 15 C 3.723323 3.689864 2.415176 2.490164 2.933929 16 C 3.612128 2.338420 3.611516 2.802389 3.143260 17 C 4.722744 1.343208 3.999952 4.126750 4.357313 18 C 5.640138 2.402934 3.561391 5.045335 5.310910 19 C 5.841014 3.592329 2.339906 4.874566 5.120047 20 C 5.123977 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871737 3.226643 2.398699 3.203592 22 C 1.742231 5.013180 4.640346 2.912951 3.868765 23 C 1.714200 6.004250 7.031563 4.523104 5.440837 24 C 2.542478 6.113691 6.599459 4.952432 5.915352 25 C 3.988983 7.097706 7.631566 6.409298 7.373602 26 C 4.704868 8.064048 8.979600 7.375094 8.331327 27 C 6.080111 9.111293 10.010971 8.709547 9.670599 28 C 6.765953 9.305112 9.876746 9.180388 10.144146 29 C 6.299487 8.492549 8.675362 8.434118 9.383781 30 C 4.982984 7.359683 7.469773 7.048866 7.997774 31 C 8.196736 10.547474 11.127419 10.608475 11.571653 32 H 7.363192 6.709484 5.453173 4.593656 3.651263 33 H 7.417472 7.262301 2.767077 4.940248 4.603709 34 H 3.020705 2.591207 4.492818 2.425364 2.778141 35 H 6.284073 2.660959 4.490318 6.026021 6.335173 36 H 3.733036 5.617595 2.998133 3.325857 4.055232 37 H 2.445798 6.605157 8.070669 5.293650 6.157280 38 H 4.432134 8.173821 9.336521 7.230787 8.160574 39 H 6.776687 9.925359 11.032385 9.501241 10.452840 40 H 7.123164 8.896178 8.800170 9.049858 9.978379 41 H 4.920452 6.860858 6.531608 6.602168 7.519058 42 H 5.270057 6.508315 2.254717 3.352167 3.524774 43 H 4.698060 6.962084 3.828313 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149659 0.000000 10 N 15.666264 14.235553 13.682898 7.618657 0.000000 11 C 1.355031 1.320927 2.090685 7.805216 15.400831 12 C 1.323162 2.200120 1.340183 7.188460 14.596654 13 C 3.609621 2.432537 1.452941 4.917559 12.381795 14 C 4.478372 2.869664 2.437475 3.778642 11.382374 15 C 4.911101 3.727100 3.281300 3.577992 10.926729 16 C 5.526892 4.202075 4.193240 3.978376 11.036456 17 C 6.101084 5.144516 5.121495 4.764470 11.226737 18 C 6.363281 5.813717 5.491115 5.028857 11.068819 19 C 5.631725 5.336352 4.736902 4.990768 11.295173 20 C 4.746029 4.253406 3.528996 4.469248 11.370904 21 C 5.770481 4.327657 3.756836 2.409101 9.955485 22 C 7.078304 5.392307 5.045521 1.301667 8.877459 23 C 9.190098 7.256639 7.183283 2.307288 7.767125 24 C 9.293313 7.566141 7.257017 1.377054 6.865379 25 C 10.618519 8.979283 8.586954 2.459694 5.389598 26 C 11.799361 10.040443 9.745717 3.737191 4.831678 27 C 13.031618 11.342214 10.983319 4.876921 3.509230 28 C 13.201686 11.689224 11.194510 5.074806 2.595170 29 C 12.166363 10.800980 10.209793 4.230093 3.509806 30 C 10.840906 9.427545 8.869335 2.846596 4.832451 31 C 14.559071 13.095057 12.565327 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554888 16.147069 33 H 2.151098 3.228110 2.128630 7.336005 14.520253 34 H 5.849471 4.196362 4.458586 4.074685 11.136942 35 H 7.392354 6.893783 6.575117 5.478619 10.800662 36 H 6.017953 4.873710 4.030630 2.576232 9.735507 37 H 10.051835 8.035418 8.076339 3.350232 7.729791 38 H 11.846199 9.955995 9.789011 4.091134 5.632956 39 H 13.942884 12.180179 11.882092 5.839036 3.491939 40 H 12.479343 11.273964 10.588493 4.862936 3.493082 41 H 10.062489 8.801848 8.150152 2.480933 5.648340 42 H 3.934206 3.308017 2.069228 4.966876 12.171324 43 H 4.155954 2.792345 2.085203 5.149359 12.511748 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645783 4.114387 2.695700 1.577322 0.000000 16 C 5.022963 5.027868 3.891065 2.589663 1.476503 17 C 5.728838 5.713556 4.984845 3.826590 2.448515 18 C 6.293545 5.847173 5.306365 4.376056 2.812375 19 C 5.792026 4.945241 4.520710 3.905518 2.442020 20 C 4.865553 3.897014 3.187910 2.689655 1.467348 21 C 5.470440 4.785943 2.599131 1.467190 1.586450 22 C 6.606418 6.172037 3.887731 2.619482 2.679743 23 C 8.505372 8.404722 6.089232 4.792630 4.887776 24 C 8.791766 8.376041 6.050744 4.834722 4.713098 25 C 10.189211 9.647025 7.336378 6.189851 5.938101 26 C 11.279951 10.865292 8.500160 7.333230 7.179346 27 C 12.569604 12.058053 9.711135 8.584668 8.344903 28 C 12.872859 12.166358 9.906817 8.852482 8.463250 29 C 11.938308 11.099483 8.935569 7.939733 7.448008 30 C 10.575148 9.796205 7.606854 6.570263 6.118897 31 C 14.267931 13.502806 11.268869 10.247559 9.817262 32 H 1.080241 3.137399 4.463142 4.870782 5.412416 33 H 3.151307 1.079551 2.875807 4.062012 4.425212 34 H 5.110773 5.455495 4.160088 2.758289 2.217646 35 H 7.345402 6.894323 6.352765 5.386158 3.812806 36 H 5.942352 4.881278 2.756781 2.175372 2.211876 37 H 9.280262 9.329201 7.031038 5.733477 5.866049 38 H 11.216795 10.978766 8.584399 7.387169 7.378711 39 H 13.423852 12.994157 10.615819 9.476105 9.294754 40 H 12.359440 11.379085 9.330598 8.420086 7.826762 41 H 9.896127 8.990409 6.912910 5.949639 5.389274 42 H 4.146575 2.666700 1.086073 2.177739 2.915539 43 H 3.904363 3.175881 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741275 4.074196 3.658810 2.644539 22 C 3.098171 4.146384 4.664848 4.599389 3.857611 23 C 4.748971 5.607804 6.339709 6.639381 6.124051 24 C 4.809523 5.543604 5.970570 6.148672 5.720032 25 C 6.041111 6.588763 6.823397 7.024983 6.759439 26 C 7.158763 7.707379 8.051302 8.348534 8.088251 27 C 8.344457 8.780584 8.989987 9.289364 9.132110 28 C 8.571676 8.888269 8.870667 9.091452 9.043291 29 C 7.673287 7.948038 7.781657 7.900451 7.884412 30 C 6.366765 6.747311 6.681439 6.777208 6.654842 31 C 9.926591 10.166166 10.063004 10.287661 10.314779 32 H 5.547837 6.175639 6.866460 6.523646 5.705734 33 H 5.512991 6.113588 6.001902 4.919447 3.920816 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395130 4.393098 3.715363 2.709101 37 H 5.579817 6.384003 7.202887 7.607917 7.135638 38 H 7.262710 7.902298 8.425686 8.775903 8.434512 39 H 9.230215 9.676647 9.956877 10.306520 10.140681 40 H 8.130422 8.300385 7.947056 7.990656 8.072280 41 H 5.773980 6.113939 5.893191 5.864650 5.763726 42 H 4.309110 5.251083 5.278638 4.281499 2.974916 43 H 4.676286 5.872757 6.294031 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093783 4.721080 3.028398 2.508346 1.400614 27 C 7.279647 5.973845 4.409645 3.779565 2.421904 28 C 7.451653 6.309443 5.209123 4.270233 2.794429 29 C 6.492855 5.521977 4.950451 3.765426 2.422061 30 C 5.133186 4.137140 3.768409 2.486313 1.400061 31 C 8.829836 7.727398 6.620212 5.705433 4.229644 32 H 6.295531 7.319425 9.048564 9.453971 10.879276 33 H 5.003076 6.456265 8.792583 8.603285 9.779567 34 H 2.953569 3.063206 4.299892 4.663587 5.987713 35 H 4.923057 5.324891 6.754081 6.299654 6.963358 36 H 1.085130 2.130239 4.480261 3.914089 4.953203 37 H 4.931806 3.482820 1.080097 2.211368 2.943412 38 H 6.288256 4.840331 2.737441 2.738098 2.162744 39 H 8.220323 6.865132 5.070741 4.653156 3.404466 40 H 6.953923 6.157755 5.889771 4.632821 3.404748 41 H 4.484914 3.744536 4.035305 2.679158 2.147676 42 H 2.758849 4.154230 6.485966 6.219211 7.372952 43 H 3.082865 4.119965 6.095549 6.159742 7.451649 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228064 13.598492 12.713175 11.340818 33 H 11.050928 12.175540 12.169816 11.034534 9.786431 34 H 6.960854 8.219558 8.620990 7.867556 6.542348 35 H 8.144902 8.962776 8.750888 7.671201 6.703934 36 H 6.255104 7.325344 7.327809 6.258765 4.971095 37 H 2.922564 4.252545 5.282365 5.303586 4.304212 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736010 9.783792 8.717383 7.449297 43 H 8.518326 9.747064 10.032093 9.150742 7.832828 31 32 33 34 35 31 C 0.000000 32 H 15.005970 0.000000 33 H 13.458568 4.166973 0.000000 34 H 10.007416 5.504135 6.080839 0.000000 35 H 9.852794 7.880564 6.996249 4.191200 0.000000 36 H 8.645940 6.865242 4.864259 3.963097 5.178137 37 H 6.621988 9.745319 9.770929 5.004970 7.557720 38 H 4.582940 11.781756 11.257412 6.905403 8.589080 39 H 2.675684 14.045639 13.147822 9.024891 9.916987 40 H 2.676306 13.175029 11.220748 8.448701 7.758418 41 H 4.595894 10.705894 8.914641 6.105320 5.945969 42 H 11.092641 5.195692 2.573310 4.785256 6.272272 43 H 11.397051 4.810910 3.530611 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591465 2.279709 0.000000 39 H 8.314098 4.705921 2.453798 0.000000 40 H 6.590580 6.321180 4.956565 4.303187 0.000000 41 H 4.194666 4.776302 4.296265 4.955352 2.475340 42 H 2.491784 7.491350 8.824414 10.690136 8.997602 43 H 3.227623 6.971432 8.519025 10.597365 9.609445 41 42 43 41 H 0.000000 42 H 6.657604 0.000000 43 H 7.235332 1.775805 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): 0.3258587 0.0643686 0.0619615 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 2863.8708520172 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 = 2863.8367040869 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000009 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2382 1525. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001390 -0.000000148 -0.000000139 2 9 -0.000000399 -0.000001701 -0.000000029 3 9 -0.000001170 0.000001195 0.000000147 4 8 0.000001006 0.000000677 0.000000017 5 1 0.000001212 0.000000652 -0.000000296 6 7 -0.000000038 0.000001808 0.000000168 7 7 0.000000859 0.000001382 -0.000000129 8 7 0.000000392 0.000001870 0.000000197 9 7 0.000000051 -0.000000241 -0.000000175 10 7 -0.000000891 -0.000002076 -0.000000026 11 6 0.000000752 0.000001720 -0.000000388 12 6 -0.000000322 0.000002199 -0.000000097 13 6 0.000000198 0.000001610 0.000000081 14 6 0.000000573 0.000001241 0.000000047 15 6 -0.000000659 0.000000024 0.000000055 16 6 0.000000112 -0.000000505 0.000000002 17 6 -0.000000173 -0.000000882 0.000000120 18 6 -0.000001439 -0.000001015 0.000000121 19 6 -0.000001542 -0.000000015 0.000000143 20 6 -0.000000869 0.000000346 0.000000055 21 6 -0.000000019 0.000000473 0.000000054 22 6 0.000000410 0.000000176 -0.000000073 23 6 0.000001045 -0.000000737 -0.000000080 24 6 0.000000587 -0.000000518 0.000000005 25 6 0.000000154 -0.000000930 0.000000039 26 6 0.000000576 -0.000001179 -0.000000057 27 6 0.000000341 -0.000001745 -0.000000196 28 6 -0.000000348 -0.000001482 -0.000000040 29 6 -0.000000776 -0.000001057 -0.000000067 30 6 -0.000000545 -0.000000773 0.000000067 31 6 -0.000000944 -0.000001422 0.000000486 32 1 0.000001058 0.000001438 -0.000000095 33 1 -0.000000732 0.000002378 0.000000036 34 1 0.000000594 -0.000000532 -0.000000047 35 1 -0.000001611 -0.000001308 0.000000132 36 1 -0.000000398 0.000000907 -0.000000020 37 1 0.000001638 -0.000001103 -0.000000110 38 1 0.000001209 -0.000001282 -0.000000115 39 1 0.000000661 -0.000001790 -0.000000013 40 1 -0.000001439 -0.000000995 0.000000184 41 1 -0.000000909 -0.000000544 0.000000116 42 1 -0.000000286 0.000001876 0.000000001 43 1 0.000000691 0.000002008 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 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 0.000000343 RMS 0.000000085 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= 1.32D-11 DEPred=-8.95D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.43988325D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21296 0.78704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.767766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726861 5.241260 7.313433 2 9 0 -1.081511 8.017082 3.886787 3 9 0 3.942175 9.708350 4.065593 4 8 0 3.113897 5.632793 4.849614 5 1 0 3.282270 5.418404 3.910358 6 7 0 5.206636 7.486697 0.927473 7 7 0 4.349753 6.049027 2.434289 8 7 0 4.957430 7.084205 3.062082 9 7 0 2.067075 7.504732 8.473856 10 7 0 -0.540146 9.410957 15.374046 11 6 0 4.523304 6.339399 1.157413 12 6 0 5.457260 7.928574 2.149229 13 6 0 4.960814 7.154206 4.513332 14 6 0 3.562560 6.916606 5.053949 15 6 0 2.450169 8.030536 4.955498 16 6 0 1.092316 7.559587 4.617117 17 6 0 0.152941 8.435512 4.211215 18 6 0 0.395451 9.854109 4.353698 19 6 0 1.685145 10.264568 4.333165 20 6 0 2.693307 9.394636 4.472565 21 6 0 3.119331 7.538010 6.306965 22 6 0 2.338052 6.871815 7.369172 23 6 0 1.066640 5.465557 8.879409 24 6 0 1.345858 6.720268 9.346060 25 6 0 0.942432 7.281847 10.649998 26 6 0 0.409172 6.470528 11.659510 27 6 0 0.024123 7.012962 12.874864 28 6 0 0.174732 8.386426 13.099362 29 6 0 0.713007 9.206844 12.101939 30 6 0 1.092445 8.653124 10.889303 31 6 0 -0.220534 8.953008 14.357373 32 1 0 4.144001 5.700291 0.373454 33 1 0 5.982927 8.833455 2.414361 34 1 0 0.856079 6.508013 4.713108 35 1 0 -0.443361 10.491775 4.627975 36 1 0 3.765156 8.310311 6.711894 37 1 0 0.508525 4.673585 9.356796 38 1 0 0.300867 5.402553 11.506802 39 1 0 -0.386467 6.377557 13.651111 40 1 0 0.830307 10.270045 12.278007 41 1 0 1.509659 9.282271 10.112346 42 1 0 5.360556 8.120313 4.807269 43 1 0 5.603787 6.364200 4.909211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228198 0.000000 3 F 5.950712 5.303752 0.000000 4 O 2.854395 4.920703 4.232127 0.000000 5 H 3.745877 5.079003 4.343180 0.978015 0.000000 6 N 7.611262 6.969910 4.047518 4.816608 4.108360 7 N 5.598044 5.956645 4.027147 2.744883 1.927689 8 N 5.648629 6.165972 2.987292 2.949658 2.510105 9 N 2.566248 5.587244 5.273018 4.211308 5.162845 10 N 9.354099 11.584174 12.168022 11.763937 12.726645 11 C 6.850007 6.455855 4.488324 4.014732 3.157072 12 C 6.914227 6.766275 3.022505 4.249004 3.759403 13 C 4.685978 6.135700 2.785991 2.416379 2.488794 14 C 3.358846 4.913320 2.985765 1.375219 1.905511 15 C 3.723318 3.689863 2.415176 2.490163 2.933929 16 C 3.612120 2.338420 3.611517 2.802388 3.143258 17 C 4.722736 1.343208 3.999952 4.126748 4.357311 18 C 5.640130 2.402934 3.561391 5.045333 5.310909 19 C 5.841007 3.592330 2.339906 4.874566 5.120047 20 C 5.123972 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871739 3.226639 2.398698 3.203592 22 C 1.742231 5.013188 4.640343 2.912951 3.868765 23 C 1.714200 6.004258 7.031559 4.523105 5.440837 24 C 2.542478 6.113715 6.599457 4.952432 5.915352 25 C 3.988984 7.097742 7.631564 6.409298 7.373602 26 C 4.704868 8.064068 8.979598 7.375094 8.331327 27 C 6.080111 9.111323 10.010969 8.709547 9.670600 28 C 6.765954 9.305165 9.876745 9.180387 10.144147 29 C 6.299488 8.492617 8.675361 8.434117 9.383783 30 C 4.982985 7.359746 7.469772 7.048866 7.997776 31 C 8.196737 10.547531 11.127418 10.608475 11.571654 32 H 7.363191 6.709471 5.453178 4.593656 3.651264 33 H 7.417471 7.262285 2.767070 4.940246 4.603709 34 H 3.020698 2.591207 4.492819 2.425363 2.778139 35 H 6.284064 2.660958 4.490318 6.026020 6.335171 36 H 3.733038 5.617597 2.998126 3.325857 4.055232 37 H 2.445798 6.605164 8.070666 5.293650 6.157280 38 H 4.432134 8.173821 9.336520 7.230788 8.160574 39 H 6.776687 9.925379 11.032384 9.501240 10.452840 40 H 7.123165 8.896261 8.800169 9.049857 9.978381 41 H 4.920453 6.860936 6.531608 6.602167 7.519060 42 H 5.270061 6.508315 2.254717 3.352167 3.524774 43 H 4.698067 6.962082 3.828314 2.595778 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618614 6.149658 0.000000 10 N 15.666262 14.235554 13.682893 7.618656 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400833 12 C 1.323162 2.200120 1.340183 7.188456 14.596648 13 C 3.609621 2.432537 1.452941 4.917555 12.381785 14 C 4.478369 2.869666 2.437475 3.778642 11.382372 15 C 4.911095 3.727101 3.281299 3.577999 10.926742 16 C 5.526881 4.202073 4.193236 3.978391 11.036486 17 C 6.101069 5.144512 5.121490 4.764491 11.226784 18 C 6.363267 5.813715 5.491111 5.028877 11.068866 19 C 5.631715 5.336352 4.736900 4.990780 11.295203 20 C 4.746022 4.253407 3.528995 4.469254 11.370919 21 C 5.770478 4.327659 3.756836 2.409100 9.955484 22 C 7.078301 5.392308 5.045520 1.301667 8.877459 23 C 9.190096 7.256641 7.183283 2.307288 7.767127 24 C 9.293311 7.566143 7.257016 1.377054 6.865380 25 C 10.618517 8.979285 8.586952 2.459694 5.389599 26 C 11.799359 10.040445 9.745718 3.737193 4.831678 27 C 13.031616 11.342215 10.983318 4.876921 3.509230 28 C 13.201683 11.689226 11.194506 5.074805 2.595170 29 C 12.166359 10.800980 10.209786 4.230092 3.509806 30 C 10.840903 9.427546 8.869329 2.846593 4.832451 31 C 14.559068 13.095058 12.565323 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554889 16.147075 33 H 2.151098 3.228110 2.128630 7.335999 14.520242 34 H 5.849461 4.196360 4.458583 4.074700 11.136972 35 H 7.392339 6.893781 6.575112 5.478642 10.800721 36 H 6.017951 4.873711 4.030630 2.576228 9.735499 37 H 10.051833 8.035420 8.076340 3.350232 7.729794 38 H 11.846199 9.955997 9.789015 4.091137 5.632955 39 H 13.942882 12.180181 11.882092 5.839038 3.491939 40 H 12.479340 11.273964 10.588484 4.862933 3.493083 41 H 10.062486 8.801849 8.150143 2.480929 5.648341 42 H 3.934206 3.308017 2.069228 4.966872 12.171312 43 H 4.155956 2.792342 2.085203 5.149353 12.511731 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612667 1.517839 0.000000 15 C 4.645781 4.114381 2.695701 1.577323 0.000000 16 C 5.022956 5.027858 3.891064 2.589663 1.476502 17 C 5.728829 5.713543 4.984844 3.826589 2.448515 18 C 6.293537 5.847160 5.306364 4.376055 2.812375 19 C 5.792021 4.945231 4.520711 3.905518 2.442020 20 C 4.865552 3.897007 3.187911 2.689655 1.467348 21 C 5.470439 4.785940 2.599132 1.467190 1.586450 22 C 6.606417 6.172034 3.887731 2.619482 2.679744 23 C 8.505372 8.404720 6.089233 4.792631 4.887776 24 C 8.791767 8.376037 6.050742 4.834722 4.713103 25 C 10.189212 9.647020 7.336373 6.189850 5.938109 26 C 11.279952 10.865290 8.500160 7.333231 7.179350 27 C 12.569605 12.058050 9.711132 8.584669 8.344910 28 C 12.872860 12.166352 9.906809 8.852481 8.463261 29 C 11.938311 11.099475 8.935555 7.939730 7.448024 30 C 10.575150 9.796197 7.606842 6.570261 6.118912 31 C 14.267933 13.502799 11.268860 10.247558 9.817274 32 H 1.080241 3.137399 4.463142 4.870783 5.412414 33 H 3.151307 1.079551 2.875808 4.062008 4.425204 34 H 5.110767 5.455487 4.160087 2.758290 2.217646 35 H 7.345393 6.894311 6.352765 5.386158 3.812806 36 H 5.942351 4.881275 2.756783 2.175371 2.211875 37 H 9.280263 9.329199 7.031039 5.733478 5.866049 38 H 11.216795 10.978767 8.584405 7.387172 7.378711 39 H 13.423852 12.994156 10.615819 9.476106 9.294759 40 H 12.359443 11.379074 9.330580 8.420082 7.826781 41 H 9.896129 8.990399 6.912893 5.949635 5.389293 42 H 4.146576 2.666700 1.086073 2.177739 2.915541 43 H 3.904363 3.175883 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741277 4.074198 3.658811 2.644538 22 C 3.098176 4.146391 4.664854 4.599391 3.857612 23 C 4.748975 5.607810 6.339712 6.639382 6.124050 24 C 4.809537 5.543622 5.970587 6.148682 5.720037 25 C 6.041131 6.588792 6.823424 7.025000 6.759447 26 C 7.158773 7.707394 8.051317 8.348543 8.088255 27 C 8.344473 8.780607 8.990009 9.289378 9.132116 28 C 8.571703 8.888309 8.870707 9.091477 9.043303 29 C 7.673323 7.948091 7.781711 7.900486 7.884428 30 C 6.366800 6.747362 6.681490 6.777241 6.654858 31 C 9.926620 10.166210 10.063048 10.287689 10.314793 32 H 5.547831 6.175630 6.866453 6.523643 5.705734 33 H 5.512980 6.113573 6.001887 4.919433 3.920806 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477895 4.395131 4.393099 3.715363 2.709099 37 H 5.579819 6.384007 7.202889 7.607917 7.135637 38 H 7.262709 7.902298 8.425686 8.775903 8.434512 39 H 9.230225 9.676662 9.956892 10.306529 10.140685 40 H 8.130466 8.300450 7.947124 7.990700 8.072301 41 H 5.774024 6.114003 5.893257 5.864693 5.763747 42 H 4.309111 5.251084 5.278640 4.281501 2.974918 43 H 4.676285 5.872756 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093785 4.721081 3.028397 2.508346 1.400614 27 C 7.279648 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492852 5.521976 4.950453 3.765426 2.422061 30 C 5.133183 4.137139 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295531 7.319425 9.048565 9.453973 10.879279 33 H 5.003072 6.456261 8.792580 8.603280 9.779560 34 H 2.953571 3.063213 4.299898 4.663602 5.987733 35 H 4.923059 5.324897 6.754086 6.299674 6.963392 36 H 1.085130 2.130238 4.480261 3.914087 4.953199 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288260 4.840334 2.737438 2.738098 2.162744 39 H 8.220325 6.865133 5.070740 4.653157 3.404466 40 H 6.953919 6.157753 5.889773 4.632821 3.404748 41 H 4.484909 3.744534 4.035307 2.679158 2.147676 42 H 2.758851 4.154230 6.485967 6.219208 7.372946 43 H 3.082867 4.119965 6.095550 6.159738 7.451640 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912903 13.228067 13.598497 12.713182 11.340824 33 H 11.050925 12.175535 12.169807 11.034520 9.786418 34 H 6.960865 8.219574 8.621016 7.867591 6.542382 35 H 8.144920 8.962804 8.750939 7.671269 6.703997 36 H 6.255105 7.325343 7.327802 6.258752 4.971082 37 H 2.922562 4.252544 5.282367 5.303590 4.304215 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736007 9.783782 8.717366 7.449282 43 H 8.518325 9.747059 10.032078 9.150721 7.832808 31 32 33 34 35 31 C 0.000000 32 H 15.005976 0.000000 33 H 13.458557 4.166973 0.000000 34 H 10.007445 5.504129 6.080829 0.000000 35 H 9.852850 7.880556 6.996234 4.191200 0.000000 36 H 8.645932 6.865241 4.864255 3.963099 5.178139 37 H 6.621990 9.745319 9.770927 5.004974 7.557723 38 H 4.582940 11.781755 11.257414 6.905402 8.589081 39 H 2.675684 14.045640 13.147820 9.024901 9.917006 40 H 2.676306 13.175037 11.220731 8.448743 7.758504 41 H 4.595894 10.705902 8.914624 6.105362 5.946050 42 H 11.092630 5.195693 2.573310 4.785257 6.272275 43 H 11.397035 4.810909 3.530616 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591472 2.279702 0.000000 39 H 8.314100 4.705919 2.453798 0.000000 40 H 6.590563 6.321185 4.956565 4.303187 0.000000 41 H 4.194645 4.776307 4.296265 4.955352 2.475340 42 H 2.491785 7.491351 8.824421 10.690137 8.997580 43 H 3.227627 6.971434 8.519033 10.597365 9.609417 41 42 43 41 H 0.000000 42 H 6.657582 0.000000 43 H 7.235304 1.775805 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): 0.3258580 0.0643685 0.0619615 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 2863.8704151981 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 = 2863.8362672771 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2355 1510. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001344 -0.000000289 -0.000000086 2 9 -0.000000167 -0.000001642 0.000000057 3 9 -0.000001248 0.000001096 0.000000123 4 8 0.000001086 0.000000626 -0.000000109 5 1 0.000001197 0.000000784 -0.000000106 6 7 0.000000065 0.000002028 -0.000000047 7 7 0.000000839 0.000001521 -0.000000083 8 7 0.000000252 0.000001713 -0.000000118 9 7 -0.000000031 -0.000000090 0.000000040 10 7 -0.000001012 -0.000001948 0.000000090 11 6 0.000000651 0.000001571 -0.000000004 12 6 -0.000000201 0.000002110 0.000000091 13 6 0.000000242 0.000001692 -0.000000043 14 6 0.000000361 0.000000840 -0.000000062 15 6 -0.000000138 0.000000389 0.000000014 16 6 -0.000000034 -0.000000513 -0.000000019 17 6 -0.000000648 -0.000000975 0.000000025 18 6 -0.000001180 -0.000000830 0.000000136 19 6 -0.000001433 -0.000000311 0.000000178 20 6 -0.000001116 0.000000609 0.000000006 21 6 0.000000102 0.000000534 0.000000024 22 6 0.000000361 0.000000055 -0.000000093 23 6 0.000001178 -0.000000670 -0.000000107 24 6 0.000000512 -0.000000645 -0.000000035 25 6 0.000000193 -0.000000877 -0.000000024 26 6 0.000000657 -0.000001227 -0.000000046 27 6 0.000000354 -0.000001513 -0.000000016 28 6 -0.000000429 -0.000001471 0.000000039 29 6 -0.000000911 -0.000001073 0.000000052 30 6 -0.000000597 -0.000000802 0.000000052 31 6 -0.000000735 -0.000001711 0.000000109 32 1 0.000001026 0.000001457 -0.000000120 33 1 -0.000000688 0.000002372 0.000000036 34 1 0.000000589 -0.000000674 -0.000000048 35 1 -0.000001655 -0.000001327 0.000000182 36 1 -0.000000373 0.000000903 0.000000024 37 1 0.000001659 -0.000001046 -0.000000148 38 1 0.000001288 -0.000001296 -0.000000090 39 1 0.000000734 -0.000001786 -0.000000045 40 1 -0.000001519 -0.000001008 0.000000129 41 1 -0.000000962 -0.000000529 0.000000089 42 1 -0.000000292 0.000001913 0.000000020 43 1 0.000000678 0.000002040 -0.000000067 ------------------------------------------------------------------- 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 0.000000207 RMS 0.000000050 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= 1.23D-11 DEPred=-3.77D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.65157345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57383 0.42617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 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0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.197715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726866 5.241257 7.313435 2 9 0 -1.081511 8.017095 3.886797 3 9 0 3.942180 9.708349 4.065595 4 8 0 3.113893 5.632793 4.849611 5 1 0 3.282266 5.418404 3.910355 6 7 0 5.206633 7.486694 0.927470 7 7 0 4.349751 6.049023 2.434287 8 7 0 4.957429 7.084201 3.062080 9 7 0 2.067075 7.504731 8.473854 10 7 0 -0.540155 9.410959 15.374041 11 6 0 4.523302 6.339395 1.157411 12 6 0 5.457258 7.928571 2.149227 13 6 0 4.960814 7.154202 4.513329 14 6 0 3.562560 6.916604 5.053947 15 6 0 2.450172 8.030537 4.955500 16 6 0 1.092317 7.559593 4.617121 17 6 0 0.152943 8.435521 4.211223 18 6 0 0.395457 9.854117 4.353708 19 6 0 1.685152 10.264573 4.333173 20 6 0 2.693313 9.394637 4.472568 21 6 0 3.119334 7.538007 6.306966 22 6 0 2.338054 6.871813 7.369172 23 6 0 1.066644 5.465555 8.879410 24 6 0 1.345859 6.720267 9.346059 25 6 0 0.942431 7.281847 10.649997 26 6 0 0.409186 6.470525 11.659514 27 6 0 0.024134 7.012960 12.874867 28 6 0 0.174727 8.386426 13.099358 29 6 0 0.712988 9.206847 12.101930 30 6 0 1.092429 8.653126 10.889295 31 6 0 -0.220541 8.953009 14.357369 32 1 0 4.143999 5.700288 0.373452 33 1 0 5.982924 8.833452 2.414358 34 1 0 0.856077 6.508019 4.713111 35 1 0 -0.443353 10.491785 4.627988 36 1 0 3.765163 8.310305 6.711894 37 1 0 0.508528 4.673583 9.356797 38 1 0 0.300894 5.402548 11.506810 39 1 0 -0.386445 6.377553 13.651118 40 1 0 0.830276 10.270050 12.277994 41 1 0 1.509633 9.282275 10.112334 42 1 0 5.360558 8.120307 4.807266 43 1 0 5.603786 6.364194 4.909208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228203 0.000000 3 F 5.950714 5.303752 0.000000 4 O 2.854395 4.920704 4.232127 0.000000 5 H 3.745878 5.079006 4.343180 0.978015 0.000000 6 N 7.611262 6.969914 4.047520 4.816607 4.108359 7 N 5.598044 5.956652 4.027151 2.744883 1.927689 8 N 5.648628 6.165975 2.987294 2.949657 2.510104 9 N 2.566248 5.587236 5.273017 4.211308 5.162846 10 N 9.354099 11.584157 12.168021 11.763938 12.726645 11 C 6.850007 6.455863 4.488328 4.014731 3.157072 12 C 6.914226 6.766276 3.022505 4.249003 3.759402 13 C 4.685976 6.135700 2.785992 2.416379 2.488794 14 C 3.358846 4.913321 2.985765 1.375219 1.905511 15 C 3.723320 3.689863 2.415175 2.490164 2.933931 16 C 3.612124 2.338420 3.611517 2.802388 3.143261 17 C 4.722741 1.343208 3.999952 4.126748 4.357314 18 C 5.640134 2.402934 3.561391 5.045334 5.310912 19 C 5.841010 3.592329 2.339906 4.874566 5.120049 20 C 5.123974 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871739 3.226640 2.398698 3.203593 22 C 1.742231 5.013185 4.640343 2.912951 3.868766 23 C 1.714200 6.004258 7.031560 4.523105 5.440837 24 C 2.542478 6.113708 6.599457 4.952432 5.915353 25 C 3.988983 7.097732 7.631563 6.409298 7.373603 26 C 4.704868 8.064067 8.979597 7.375094 8.331327 27 C 6.080111 9.111319 10.010968 8.709546 9.670600 28 C 6.765954 9.305150 9.876744 9.180388 10.144148 29 C 6.299487 8.492593 8.675360 8.434117 9.383783 30 C 4.982985 7.359724 7.469770 7.048866 7.997776 31 C 8.196737 10.547515 11.127417 10.608475 11.571654 32 H 7.363193 6.709482 5.453183 4.593656 3.651264 33 H 7.417469 7.262284 2.767067 4.940245 4.603707 34 H 3.020703 2.591207 4.492819 2.425363 2.778141 35 H 6.284068 2.660958 4.490318 6.026020 6.335174 36 H 3.733037 5.617597 2.998126 3.325857 4.055232 37 H 2.445798 6.605165 8.070667 5.293651 6.157281 38 H 4.432134 8.173830 9.336519 7.230787 8.160574 39 H 6.776687 9.925381 11.032383 9.501240 10.452841 40 H 7.123165 8.896230 8.800168 9.049858 9.978381 41 H 4.920452 6.860905 6.531606 6.602168 7.519060 42 H 5.270060 6.508315 2.254717 3.352167 3.524774 43 H 4.698064 6.962083 3.828314 2.595778 2.698459 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618616 6.149658 0.000000 10 N 15.666262 14.235555 13.682895 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805217 15.400834 12 C 1.323162 2.200120 1.340183 7.188456 14.596649 13 C 3.609621 2.432537 1.452941 4.917556 12.381788 14 C 4.478369 2.869667 2.437475 3.778642 11.382373 15 C 4.911096 3.727105 3.281300 3.577996 10.926739 16 C 5.526883 4.202079 4.193237 3.978386 11.036478 17 C 6.101073 5.144519 5.121492 4.764483 11.226771 18 C 6.363271 5.813722 5.491113 5.028869 11.068853 19 C 5.631719 5.336358 4.736902 4.990775 11.295194 20 C 4.746025 4.253412 3.528996 4.469252 11.370914 21 C 5.770478 4.327660 3.756836 2.409100 9.955484 22 C 7.078301 5.392309 5.045520 1.301667 8.877459 23 C 9.190096 7.256641 7.183283 2.307288 7.767126 24 C 9.293311 7.566144 7.257016 1.377054 6.865380 25 C 10.618517 8.979286 8.586952 2.459694 5.389599 26 C 11.799359 10.040445 9.745716 3.737192 4.831678 27 C 13.031616 11.342215 10.983317 4.876921 3.509230 28 C 13.201684 11.689227 11.194507 5.074805 2.595170 29 C 12.166360 10.800982 10.209789 4.230092 3.509806 30 C 10.840904 9.427548 8.869332 2.846595 4.832451 31 C 14.559069 13.095060 12.565324 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554890 16.147076 33 H 2.151098 3.228110 2.128630 7.335998 14.520243 34 H 5.849463 4.196364 4.458584 4.074695 11.136964 35 H 7.392344 6.893787 6.575115 5.478634 10.800704 36 H 6.017951 4.873712 4.030630 2.576229 9.735502 37 H 10.051832 8.035420 8.076340 3.350232 7.729792 38 H 11.846197 9.955996 9.789012 4.091135 5.632956 39 H 13.942881 12.180181 11.882091 5.839037 3.491939 40 H 12.479341 11.273967 10.588489 4.862935 3.493083 41 H 10.062487 8.801852 8.150148 2.480931 5.648341 42 H 3.934206 3.308017 2.069228 4.966874 12.171316 43 H 4.155956 2.792341 2.085203 5.149355 12.511735 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612666 1.517839 0.000000 15 C 4.645784 4.114381 2.695701 1.577323 0.000000 16 C 5.022961 5.027858 3.891065 2.589663 1.476502 17 C 5.728836 5.713544 4.984845 3.826589 2.448515 18 C 6.293544 5.847162 5.306365 4.376056 2.812375 19 C 5.792028 4.945231 4.520711 3.905518 2.442020 20 C 4.865556 3.897007 3.187911 2.689655 1.467348 21 C 5.470440 4.785940 2.599132 1.467190 1.586450 22 C 6.606418 6.172034 3.887731 2.619482 2.679743 23 C 8.505373 8.404720 6.089233 4.792631 4.887776 24 C 8.791767 8.376037 6.050742 4.834722 4.713102 25 C 10.189212 9.647020 7.336374 6.189850 5.938107 26 C 11.279952 10.865288 8.500158 7.333230 7.179350 27 C 12.569606 12.058049 9.711131 8.584668 8.344909 28 C 12.872861 12.166353 9.906811 8.852481 8.463258 29 C 11.938311 11.099477 8.935560 7.939731 7.448018 30 C 10.575151 9.796199 7.606847 6.570262 6.118906 31 C 14.267934 13.502800 11.268863 10.247558 9.817271 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062007 4.425202 34 H 5.110771 5.455486 4.160087 2.758290 2.217646 35 H 7.345401 6.894312 6.352765 5.386158 3.812806 36 H 5.942352 4.881274 2.756782 2.175371 2.211875 37 H 9.280263 9.329198 7.031038 5.733478 5.866050 38 H 11.216795 10.978764 8.584400 7.387170 7.378712 39 H 13.423852 12.994154 10.615816 9.476105 9.294759 40 H 12.359444 11.379077 9.330588 8.420084 7.826774 41 H 9.896130 8.990402 6.912901 5.949637 5.389286 42 H 4.146576 2.666700 1.086073 2.177739 2.915541 43 H 3.904362 3.175884 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741276 4.074198 3.658811 2.644538 22 C 3.098175 4.146388 4.664852 4.599390 3.857611 23 C 4.748975 5.607809 6.339712 6.639383 6.124051 24 C 4.809533 5.543617 5.970582 6.148679 5.720035 25 C 6.041126 6.588784 6.823416 7.024995 6.759445 26 C 7.158773 7.707393 8.051316 8.348542 8.088254 27 C 8.344471 8.780604 8.990006 9.289376 9.132115 28 C 8.571696 8.888298 8.870695 9.091470 9.043299 29 C 7.673311 7.948072 7.781692 7.900473 7.884422 30 C 6.366788 6.747343 6.681471 6.777228 6.654852 31 C 9.926612 10.166197 10.063035 10.287680 10.314788 32 H 5.547838 6.175639 6.866462 6.523651 5.705740 33 H 5.512978 6.113572 6.001885 4.919431 3.920804 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395130 4.393098 3.715363 2.709099 37 H 5.579820 6.384008 7.202890 7.607918 7.135638 38 H 7.262714 7.902305 8.425692 8.775906 8.434513 39 H 9.230226 9.676663 9.956893 10.306529 10.140685 40 H 8.130449 8.300426 7.947098 7.990683 8.072293 41 H 5.774006 6.113977 5.893230 5.864675 5.763738 42 H 4.309111 5.251084 5.278640 4.281501 2.974918 43 H 4.676285 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093783 4.721080 3.028398 2.508346 1.400614 27 C 7.279647 5.973845 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209123 4.270233 2.794429 29 C 6.492853 5.521976 4.950452 3.765426 2.422061 30 C 5.133184 4.137140 3.768410 2.486313 1.400061 31 C 8.829835 7.727398 6.620212 5.705434 4.229645 32 H 6.295533 7.319427 9.048566 9.453974 10.879280 33 H 5.003071 6.456260 8.792579 8.603279 9.779560 34 H 2.953571 3.063211 4.299898 4.663598 5.987728 35 H 4.923059 5.324895 6.754086 6.299669 6.963382 36 H 1.085130 2.130238 4.480261 3.914088 4.953200 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288257 4.840332 2.737440 2.738098 2.162744 39 H 8.220324 6.865132 5.070740 4.653157 3.404466 40 H 6.953921 6.157754 5.889772 4.632821 3.404748 41 H 4.484912 3.744535 4.035306 2.679158 2.147676 42 H 2.758850 4.154230 6.485967 6.219209 7.372948 43 H 3.082866 4.119964 6.095549 6.159739 7.451642 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912904 13.228068 13.598498 12.713182 11.340824 33 H 11.050923 12.175534 12.169807 11.034523 9.786420 34 H 6.960865 8.219572 8.621009 7.867579 6.542370 35 H 8.144919 8.962800 8.750924 7.671245 6.703974 36 H 6.255103 7.325342 7.327805 6.258757 4.971088 37 H 2.922563 4.252545 5.282366 5.303588 4.304213 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736006 9.783785 8.717373 7.449288 43 H 8.518322 9.747058 10.032082 9.150728 7.832815 31 32 33 34 35 31 C 0.000000 32 H 15.005977 0.000000 33 H 13.458558 4.166973 0.000000 34 H 10.007437 5.504134 6.080828 0.000000 35 H 9.852833 7.880566 6.996232 4.191200 0.000000 36 H 8.645935 6.865243 4.864254 3.963099 5.178139 37 H 6.621989 9.745320 9.770926 5.004975 7.557724 38 H 4.582941 11.781756 11.257409 6.905407 8.589088 39 H 2.675684 14.045641 13.147817 9.024903 9.917007 40 H 2.676307 13.175037 11.220735 8.448727 7.758471 41 H 4.595894 10.705902 8.914629 6.105345 5.946017 42 H 11.092633 5.195693 2.573310 4.785257 6.272274 43 H 11.397039 4.810908 3.530617 4.753933 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591467 2.279706 0.000000 39 H 8.314097 4.705920 2.453798 0.000000 40 H 6.590571 6.321183 4.956565 4.303187 0.000000 41 H 4.194655 4.776305 4.296265 4.955353 2.475340 42 H 2.491785 7.491350 8.824415 10.690134 8.997589 43 H 3.227625 6.971432 8.519025 10.597360 9.609428 41 42 43 41 H 0.000000 42 H 6.657592 0.000000 43 H 7.235316 1.775805 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): 0.3258581 0.0643685 0.0619615 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 2863.8704382649 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 = 2863.8362903434 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000008 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 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2429 2002. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000000249 -0.000000126 2 9 -0.000000250 -0.000001662 0.000000040 3 9 -0.000001204 0.000001146 0.000000100 4 8 0.000001096 0.000000641 -0.000000109 5 1 0.000001204 0.000000788 -0.000000109 6 7 0.000000054 0.000002009 -0.000000025 7 7 0.000000822 0.000001489 -0.000000079 8 7 0.000000260 0.000001754 -0.000000038 9 7 0.000000088 -0.000000142 -0.000000010 10 7 -0.000001020 -0.000001918 0.000000178 11 6 0.000000667 0.000001632 -0.000000068 12 6 -0.000000181 0.000002067 0.000000015 13 6 0.000000234 0.000001690 -0.000000037 14 6 0.000000368 0.000000855 -0.000000039 15 6 -0.000000247 0.000000282 0.000000041 16 6 -0.000000003 -0.000000478 -0.000000000 17 6 -0.000000473 -0.000000995 0.000000042 18 6 -0.000001264 -0.000000844 0.000000120 19 6 -0.000001517 -0.000000148 0.000000136 20 6 -0.000001012 0.000000427 0.000000084 21 6 0.000000011 0.000000579 -0.000000019 22 6 0.000000424 0.000000067 -0.000000022 23 6 0.000001215 -0.000000734 -0.000000099 24 6 0.000000466 -0.000000587 -0.000000063 25 6 0.000000201 -0.000000875 -0.000000023 26 6 0.000000602 -0.000001230 -0.000000024 27 6 0.000000327 -0.000001361 0.000000003 28 6 -0.000000455 -0.000001396 0.000000142 29 6 -0.000000918 -0.000001163 0.000000215 30 6 -0.000000561 -0.000000783 0.000000089 31 6 -0.000000646 -0.000001855 -0.000000212 32 1 0.000001026 0.000001452 -0.000000107 33 1 -0.000000702 0.000002371 0.000000054 34 1 0.000000598 -0.000000627 -0.000000051 35 1 -0.000001635 -0.000001342 0.000000160 36 1 -0.000000409 0.000000910 0.000000036 37 1 0.000001635 -0.000001058 -0.000000146 38 1 0.000001206 -0.000001292 -0.000000128 39 1 0.000000678 -0.000001772 -0.000000091 40 1 -0.000001453 -0.000001049 0.000000139 41 1 -0.000000907 -0.000000536 0.000000089 42 1 -0.000000306 0.000001903 0.000000019 43 1 0.000000681 0.000002030 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 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 0.000000245 RMS 0.000000043 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 DE= -2.09D-11 DEPred=-1.20D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.11175892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58291 0.41709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 -0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 -0.00000 -0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 -0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 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1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00030 0.00000 -0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 -0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 -0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 -0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00899 D92 -3.12039 -0.00000 -0.00000 -0.00000 -0.00000 -3.12039 D93 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 -0.00000 0.00000 -0.00700 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.527131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726875 5.241254 7.313438 2 9 0 -1.081513 8.017088 3.886808 3 9 0 3.942177 9.708346 4.065588 4 8 0 3.113897 5.632791 4.849612 5 1 0 3.282263 5.418405 3.910355 6 7 0 5.206637 7.486697 0.927468 7 7 0 4.349737 6.049035 2.434283 8 7 0 4.957427 7.084204 3.062077 9 7 0 2.067079 7.504730 8.473856 10 7 0 -0.540168 9.410964 15.374034 11 6 0 4.523292 6.339406 1.157407 12 6 0 5.457267 7.928569 2.149225 13 6 0 4.960815 7.154202 4.513327 14 6 0 3.562563 6.916603 5.053947 15 6 0 2.450173 8.030535 4.955501 16 6 0 1.092317 7.559589 4.617126 17 6 0 0.152941 8.435516 4.211230 18 6 0 0.395455 9.854112 4.353714 19 6 0 1.685149 10.264569 4.333175 20 6 0 2.693311 9.394635 4.472568 21 6 0 3.119338 7.538006 6.306966 22 6 0 2.338060 6.871811 7.369174 23 6 0 1.066652 5.465552 8.879413 24 6 0 1.345864 6.720265 9.346061 25 6 0 0.942434 7.281847 10.649997 26 6 0 0.409178 6.470527 11.659511 27 6 0 0.024123 7.012963 12.874862 28 6 0 0.174722 8.386429 13.099355 29 6 0 0.712993 9.206847 12.101930 30 6 0 1.092438 8.653125 10.889297 31 6 0 -0.220550 8.953013 14.357363 32 1 0 4.143980 5.700305 0.373447 33 1 0 5.982944 8.833444 2.414358 34 1 0 0.856079 6.508014 4.713117 35 1 0 -0.443355 10.491779 4.627997 36 1 0 3.765166 8.310305 6.711894 37 1 0 0.508538 4.673580 9.356801 38 1 0 0.300881 5.402551 11.506806 39 1 0 -0.386464 6.377558 13.651111 40 1 0 0.830286 10.270049 12.277995 41 1 0 1.509648 9.282272 10.112338 42 1 0 5.360559 8.120308 4.807264 43 1 0 5.603788 6.364195 4.909203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228202 0.000000 3 F 5.950715 5.303751 0.000000 4 O 2.854395 4.920704 4.232126 0.000000 5 H 3.745877 5.079001 4.343176 0.978015 0.000000 6 N 7.611266 6.969924 4.047515 4.816611 4.108364 7 N 5.598042 5.956639 4.027136 2.744882 1.927688 8 N 5.648628 6.165975 2.987288 2.949658 2.510106 9 N 2.566248 5.587231 5.273020 4.211308 5.162844 10 N 9.354099 11.584140 12.168024 11.763938 12.726643 11 C 6.850008 6.455857 4.488314 4.014733 3.157074 12 C 6.914230 6.766290 3.022508 4.249008 3.759407 13 C 4.685975 6.135701 2.785991 2.416379 2.488796 14 C 3.358845 4.913321 2.985765 1.375219 1.905510 15 C 3.723320 3.689864 2.415176 2.490164 2.933926 16 C 3.612124 2.338420 3.611516 2.802389 3.143255 17 C 4.722740 1.343208 3.999952 4.126749 4.357308 18 C 5.640133 2.402934 3.561390 5.045334 5.310906 19 C 5.841010 3.592329 2.339906 4.874566 5.120044 20 C 5.123974 4.060794 1.350449 3.804014 4.058737 21 C 2.868276 4.871738 3.226642 2.398698 3.203592 22 C 1.742231 5.013183 4.640345 2.912951 3.868765 23 C 1.714200 6.004253 7.031562 4.523104 5.440836 24 C 2.542478 6.113702 6.599459 4.952432 5.915351 25 C 3.988984 7.097722 7.631566 6.409298 7.373601 26 C 4.704868 8.064051 8.979600 7.375095 8.331326 27 C 6.080111 9.111301 10.010972 8.709547 9.670599 28 C 6.765954 9.305136 9.876747 9.180388 10.144146 29 C 6.299487 8.492585 8.675363 8.434117 9.383781 30 C 4.982985 7.359718 7.469774 7.048865 7.997774 31 C 8.196737 10.547499 11.127420 10.608475 11.571653 32 H 7.363192 6.709468 5.453166 4.593657 3.651265 33 H 7.417475 7.262307 2.767083 4.940250 4.603713 34 H 3.020701 2.591207 4.492818 2.425363 2.778136 35 H 6.284068 2.660959 4.490318 6.026020 6.335169 36 H 3.733037 5.617596 2.998131 3.325857 4.055232 37 H 2.445798 6.605160 8.070668 5.293650 6.157279 38 H 4.432134 8.173811 9.336522 7.230788 8.160574 39 H 6.776687 9.925359 11.032386 9.501241 10.452840 40 H 7.123165 8.896225 8.800171 9.049857 9.978379 41 H 4.920453 6.860906 6.531610 6.602167 7.519058 42 H 5.270059 6.508316 2.254719 3.352167 3.524775 43 H 4.698063 6.962083 3.828314 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618611 6.149658 0.000000 10 N 15.666264 14.235551 13.682896 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400830 12 C 1.323162 2.200120 1.340183 7.188460 14.596653 13 C 3.609621 2.432537 1.452941 4.917557 12.381791 14 C 4.478372 2.869662 2.437475 3.778642 11.382373 15 C 4.911100 3.727094 3.281298 3.577995 10.926735 16 C 5.526890 4.202066 4.193237 3.978383 11.036470 17 C 6.101081 5.144505 5.121492 4.764479 11.226758 18 C 6.363277 5.813706 5.491112 5.028866 11.068840 19 C 5.631721 5.336342 4.736899 4.990773 11.295187 20 C 4.746026 4.253398 3.528993 4.469252 11.370911 21 C 5.770481 4.327655 3.756836 2.409100 9.955484 22 C 7.078304 5.392305 5.045520 1.301667 8.877459 23 C 9.190099 7.256639 7.183283 2.307288 7.767126 24 C 9.293314 7.566140 7.257016 1.377054 6.865380 25 C 10.618520 8.979282 8.586953 2.459694 5.389599 26 C 11.799362 10.040443 9.745719 3.737193 4.831678 27 C 13.031619 11.342213 10.983320 4.876921 3.509230 28 C 13.201686 11.689223 11.194508 5.074806 2.595170 29 C 12.166361 10.800977 10.209788 4.230092 3.509806 30 C 10.840905 9.427542 8.869331 2.846594 4.832451 31 C 14.559070 13.095055 12.565325 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147069 33 H 2.151098 3.228110 2.128630 7.336006 14.520252 34 H 5.849471 4.196355 4.458585 4.074692 11.136955 35 H 7.392350 6.893772 6.575113 5.478629 10.800687 36 H 6.017952 4.873708 4.030629 2.576230 9.735503 37 H 10.051836 8.035418 8.076340 3.350232 7.729793 38 H 11.846202 9.955996 9.789016 4.091137 5.632955 39 H 13.942885 12.180179 11.882094 5.839038 3.491939 40 H 12.479341 11.273960 10.588486 4.862934 3.493083 41 H 10.062487 8.801844 8.150145 2.480929 5.648340 42 H 3.934206 3.308017 2.069228 4.966874 12.171318 43 H 4.155954 2.792347 2.085203 5.149357 12.511742 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054526 3.612671 1.517839 0.000000 15 C 4.645778 4.114389 2.695700 1.577322 0.000000 16 C 5.022956 5.027869 3.891065 2.589663 1.476503 17 C 5.728828 5.713557 4.984845 3.826590 2.448515 18 C 6.293534 5.847173 5.306365 4.376055 2.812375 19 C 5.792016 4.945241 4.520710 3.905518 2.442020 20 C 4.865546 3.897014 3.187910 2.689655 1.467348 21 C 5.470438 4.785944 2.599132 1.467190 1.586449 22 C 6.606417 6.172038 3.887731 2.619482 2.679743 23 C 8.505372 8.404723 6.089233 4.792630 4.887775 24 C 8.791766 8.376041 6.050743 4.834722 4.713100 25 C 10.189210 9.647025 7.336375 6.189851 5.938105 26 C 11.279952 10.865294 8.500162 7.333232 7.179347 27 C 12.569605 12.058054 9.711136 8.584669 8.344905 28 C 12.872858 12.166357 9.906813 8.852482 8.463255 29 C 11.938307 11.099480 8.935561 7.939731 7.448016 30 C 10.575147 9.796202 7.606847 6.570261 6.118905 31 C 14.267930 13.502805 11.268865 10.247559 9.817267 32 H 1.080241 3.137399 4.463142 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062014 4.425217 34 H 5.110768 5.455497 4.160088 2.758290 2.217646 35 H 7.345391 6.894324 6.352765 5.386158 3.812806 36 H 5.942350 4.881278 2.756782 2.175372 2.211875 37 H 9.280263 9.329202 7.031038 5.733478 5.866049 38 H 11.216796 10.978771 8.584406 7.387172 7.378709 39 H 13.423852 12.994160 10.615822 9.476107 9.294755 40 H 12.359439 11.379080 9.330587 8.420083 7.826773 41 H 9.896125 8.990404 6.912898 5.949636 5.389285 42 H 4.146575 2.666700 1.086073 2.177739 2.915541 43 H 3.904365 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639098 3.741275 4.074197 3.658810 2.644539 22 C 3.098173 4.146387 4.664851 4.599390 3.857612 23 C 4.748972 5.607806 6.339710 6.639381 6.124051 24 C 4.809529 5.543612 5.970578 6.148677 5.720035 25 C 6.041120 6.588776 6.823409 7.024991 6.759444 26 C 7.158765 7.707381 8.051304 8.348536 8.088252 27 C 8.344462 8.780591 8.989993 9.289368 9.132112 28 C 8.571689 8.888287 8.870685 9.091464 9.043297 29 C 7.673307 7.948066 7.781686 7.900470 7.884421 30 C 6.366785 6.747339 6.681467 6.777226 6.654852 31 C 9.926604 10.166185 10.063023 10.287673 10.314786 32 H 5.547828 6.175625 6.866446 6.523633 5.705725 33 H 5.512996 6.113594 6.001909 4.919453 3.920822 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477894 4.395130 4.393098 3.715363 2.709100 37 H 5.579817 6.384004 7.202887 7.607916 7.135638 38 H 7.262704 7.902290 8.425679 8.775899 8.434510 39 H 9.230215 9.676647 9.956877 10.306520 10.140682 40 H 8.130447 8.300422 7.947094 7.990681 8.072293 41 H 5.774007 6.113978 5.893231 5.864677 5.763740 42 H 4.309112 5.251085 5.278640 4.281501 2.974918 43 H 4.676285 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093785 4.721081 3.028397 2.508346 1.400614 27 C 7.279648 5.973846 4.409644 3.779565 2.421904 28 C 7.451653 6.309443 5.209124 4.270233 2.794430 29 C 6.492852 5.521976 4.950453 3.765426 2.422061 30 C 5.133183 4.137139 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620212 5.705433 4.229645 32 H 6.295529 7.319424 9.048564 9.453971 10.879276 33 H 5.003079 6.456267 8.792585 8.603286 9.779568 34 H 2.953570 3.063209 4.299894 4.663594 5.987722 35 H 4.923057 5.324893 6.754082 6.299663 6.963373 36 H 1.085130 2.130238 4.480261 3.914088 4.953201 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288259 4.840333 2.737439 2.738098 2.162744 39 H 8.220325 6.865133 5.070740 4.653157 3.404466 40 H 6.953920 6.157753 5.889773 4.632821 3.404748 41 H 4.484910 3.744534 4.035307 2.679158 2.147676 42 H 2.758850 4.154230 6.485966 6.219209 7.372949 43 H 3.082867 4.119965 6.095550 6.159741 7.451646 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912901 13.228064 13.598492 12.713175 11.340818 33 H 11.050932 12.175543 12.169816 11.034531 9.786427 34 H 6.960856 8.219562 8.621002 7.867575 6.542367 35 H 8.144904 8.962783 8.750910 7.671236 6.703968 36 H 6.255106 7.325345 7.327806 6.258757 4.971087 37 H 2.922562 4.252544 5.282366 5.303589 4.304215 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613433 9.736010 9.783787 8.717372 7.449287 43 H 8.518329 9.747066 10.032087 9.150731 7.832816 31 32 33 34 35 31 C 0.000000 32 H 15.005970 0.000000 33 H 13.458567 4.166973 0.000000 34 H 10.007429 5.504127 6.080844 0.000000 35 H 9.852817 7.880549 6.996256 4.191200 0.000000 36 H 8.645936 6.865239 4.864260 3.963098 5.178137 37 H 6.621989 9.745319 9.770931 5.004971 7.557720 38 H 4.582940 11.781755 11.257419 6.905397 8.589071 39 H 2.675684 14.045638 13.147827 9.024891 9.916987 40 H 2.676306 13.175029 11.220742 8.448725 7.758466 41 H 4.595894 10.705895 8.914635 6.105346 5.946018 42 H 11.092636 5.195692 2.573310 4.785257 6.272274 43 H 11.397045 4.810912 3.530609 4.753932 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591471 2.279703 0.000000 39 H 8.314101 4.705919 2.453798 0.000000 40 H 6.590569 6.321184 4.956565 4.303187 0.000000 41 H 4.194652 4.776307 4.296265 4.955352 2.475340 42 H 2.491784 7.491350 8.824421 10.690139 8.997587 43 H 3.227626 6.971433 8.519035 10.597370 9.609428 41 42 43 41 H 0.000000 42 H 6.657588 0.000000 43 H 7.235314 1.775806 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): 0.3258585 0.0643686 0.0619616 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 2863.8707395508 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 = 2863.8365916222 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000017 -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 3.33D-15 for 1268. 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 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2634 616. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001344 -0.000000260 -0.000000104 2 9 -0.000000256 -0.000001662 0.000000027 3 9 -0.000001167 0.000001141 0.000000126 4 8 0.000001039 0.000000650 -0.000000081 5 1 0.000001214 0.000000738 -0.000000165 6 7 -0.000000018 0.000002033 -0.000000029 7 7 0.000000987 0.000001408 -0.000000086 8 7 0.000000301 0.000001774 -0.000000014 9 7 0.000000021 -0.000000146 -0.000000009 10 7 -0.000000958 -0.000001994 0.000000064 11 6 0.000000704 0.000001577 -0.000000098 12 6 -0.000000327 0.000002152 0.000000056 13 6 0.000000219 0.000001682 -0.000000038 14 6 0.000000431 0.000000977 -0.000000016 15 6 -0.000000354 0.000000224 -0.000000014 16 6 0.000000044 -0.000000519 0.000000018 17 6 -0.000000475 -0.000000911 0.000000038 18 6 -0.000001316 -0.000000916 0.000000123 19 6 -0.000001504 -0.000000125 0.000000165 20 6 -0.000001020 0.000000452 0.000000077 21 6 0.000000079 0.000000506 0.000000052 22 6 0.000000363 0.000000112 -0.000000076 23 6 0.000001133 -0.000000705 -0.000000103 24 6 0.000000537 -0.000000581 -0.000000050 25 6 0.000000165 -0.000000908 0.000000003 26 6 0.000000668 -0.000001231 -0.000000050 27 6 0.000000390 -0.000001606 -0.000000053 28 6 -0.000000405 -0.000001455 0.000000019 29 6 -0.000000901 -0.000001045 0.000000004 30 6 -0.000000620 -0.000000783 0.000000040 31 6 -0.000000806 -0.000001622 0.000000217 32 1 0.000001070 0.000001437 -0.000000113 33 1 -0.000000742 0.000002387 0.000000033 34 1 0.000000602 -0.000000603 -0.000000054 35 1 -0.000001621 -0.000001332 0.000000158 36 1 -0.000000382 0.000000909 0.000000008 37 1 0.000001650 -0.000001062 -0.000000140 38 1 0.000001281 -0.000001282 -0.000000086 39 1 0.000000738 -0.000001796 -0.000000022 40 1 -0.000001512 -0.000001006 0.000000137 41 1 -0.000000973 -0.000000527 0.000000085 42 1 -0.000000294 0.000001888 0.000000017 43 1 0.000000672 0.000002031 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 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 0.000000262 RMS 0.000000062 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= 2.05D-11 DEPred=-6.53D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.67623958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41711 0.58289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00000 -0.00162 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 -3.13890 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 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.352871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726859 5.241261 7.313432 2 9 0 -1.081510 8.017088 3.886786 3 9 0 3.942177 9.708351 4.065596 4 8 0 3.113895 5.632794 4.849613 5 1 0 3.282271 5.418403 3.910358 6 7 0 5.206632 7.486695 0.927473 7 7 0 4.349760 6.049020 2.434291 8 7 0 4.957430 7.084202 3.062083 9 7 0 2.067073 7.504732 8.473855 10 7 0 -0.540144 9.410956 15.374047 11 6 0 4.523309 6.339392 1.157414 12 6 0 5.457254 7.928575 2.149229 13 6 0 4.960814 7.154205 4.513332 14 6 0 3.562560 6.916606 5.053948 15 6 0 2.450170 8.030537 4.955497 16 6 0 1.092316 7.559590 4.617115 17 6 0 0.152942 8.435516 4.211214 18 6 0 0.395453 9.854113 4.353699 19 6 0 1.685147 10.264571 4.333167 20 6 0 2.693309 9.394637 4.472566 21 6 0 3.119330 7.538010 6.306965 22 6 0 2.338050 6.871815 7.369171 23 6 0 1.066638 5.465557 8.879408 24 6 0 1.345856 6.720268 9.346059 25 6 0 0.942431 7.281847 10.649998 26 6 0 0.409177 6.470527 11.659511 27 6 0 0.024128 7.012961 12.874866 28 6 0 0.174732 8.386425 13.099362 29 6 0 0.713002 9.206845 12.101937 30 6 0 1.092440 8.653124 10.889301 31 6 0 -0.220533 8.953006 14.357373 32 1 0 4.144009 5.700282 0.373456 33 1 0 5.982914 8.833460 2.414359 34 1 0 0.856078 6.508015 4.713105 35 1 0 -0.443359 10.491779 4.627977 36 1 0 3.765157 8.310310 6.711894 37 1 0 0.508522 4.673586 9.356795 38 1 0 0.300875 5.402552 11.506804 39 1 0 -0.386458 6.377555 13.651114 40 1 0 0.830299 10.270046 12.278005 41 1 0 1.509651 9.282273 10.112343 42 1 0 5.360556 8.120312 4.807269 43 1 0 5.603787 6.364199 4.909212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228199 0.000000 3 F 5.950712 5.303752 0.000000 4 O 2.854395 4.920703 4.232127 0.000000 5 H 3.745878 5.079007 4.343182 0.978015 0.000000 6 N 7.611260 6.969905 4.047520 4.816605 4.108358 7 N 5.598045 5.956654 4.027156 2.744884 1.927689 8 N 5.648628 6.165973 2.987296 2.949657 2.510103 9 N 2.566248 5.587244 5.273016 4.211308 5.162846 10 N 9.354099 11.584175 12.168020 11.763937 12.726645 11 C 6.850006 6.455860 4.488331 4.014731 3.157071 12 C 6.914225 6.766268 3.022503 4.249002 3.759400 13 C 4.685978 6.135700 2.785992 2.416379 2.488794 14 C 3.358846 4.913321 2.985765 1.375219 1.905511 15 C 3.723318 3.689863 2.415175 2.490163 2.933931 16 C 3.612121 2.338420 3.611517 2.802388 3.143261 17 C 4.722737 1.343208 3.999952 4.126748 4.357315 18 C 5.640130 2.402934 3.561391 5.045333 5.310913 19 C 5.841007 3.592330 2.339906 4.874566 5.120051 20 C 5.123972 4.060794 1.350449 3.804014 4.058743 21 C 2.868276 4.871740 3.226638 2.398698 3.203593 22 C 1.742231 5.013188 4.640342 2.912951 3.868766 23 C 1.714200 6.004259 7.031559 4.523105 5.440837 24 C 2.542478 6.113715 6.599456 4.952432 5.915353 25 C 3.988984 7.097743 7.631563 6.409297 7.373603 26 C 4.704868 8.064072 8.979596 7.375094 8.331327 27 C 6.080111 9.111328 10.010968 8.709546 9.670600 28 C 6.765954 9.305166 9.876743 9.180387 10.144148 29 C 6.299487 8.492615 8.675360 8.434117 9.383784 30 C 4.982985 7.359744 7.469770 7.048866 7.997777 31 C 8.196737 10.547532 11.127416 10.608474 11.571655 32 H 7.363191 6.709480 5.453187 4.593656 3.651264 33 H 7.417467 7.262272 2.767060 4.940243 4.603705 34 H 3.020700 2.591207 4.492819 2.425362 2.778141 35 H 6.284064 2.660958 4.490318 6.026020 6.335175 36 H 3.733038 5.617597 2.998124 3.325857 4.055232 37 H 2.445798 6.605165 8.070665 5.293650 6.157281 38 H 4.432134 8.173828 9.336518 7.230787 8.160574 39 H 6.776687 9.925385 11.032382 9.501240 10.452840 40 H 7.123165 8.896257 8.800167 9.049857 9.978382 41 H 4.920453 6.860931 6.531606 6.602167 7.519061 42 H 5.270061 6.508315 2.254717 3.352167 3.524774 43 H 4.698067 6.962083 3.828314 2.595778 2.698458 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173435 6.618617 6.149658 0.000000 10 N 15.666261 14.235556 13.682894 7.618656 0.000000 11 C 1.355030 1.320927 2.090686 7.805217 15.400835 12 C 1.323162 2.200120 1.340183 7.188453 14.596645 13 C 3.609621 2.432536 1.452941 4.917555 12.381785 14 C 4.478368 2.869668 2.437474 3.778642 11.382372 15 C 4.911092 3.727108 3.281299 3.577999 10.926743 16 C 5.526877 4.202081 4.193236 3.978392 11.036488 17 C 6.101066 5.144522 5.121491 4.764490 11.226785 18 C 6.363264 5.813725 5.491112 5.028875 11.068866 19 C 5.631714 5.336362 4.736902 4.990779 11.295203 20 C 4.746021 4.253416 3.528997 4.469254 11.370918 21 C 5.770476 4.327661 3.756836 2.409100 9.955484 22 C 7.078299 5.392311 5.045520 1.301667 8.877459 23 C 9.190094 7.256642 7.183283 2.307288 7.767126 24 C 9.293309 7.566145 7.257016 1.377054 6.865380 25 C 10.618515 8.979287 8.586952 2.459694 5.389599 26 C 11.799357 10.040446 9.745716 3.737193 4.831678 27 C 13.031614 11.342217 10.983317 4.876921 3.509229 28 C 13.201682 11.689228 11.194506 5.074805 2.595170 29 C 12.166358 10.800984 10.209787 4.230092 3.509806 30 C 10.840902 9.427550 8.869330 2.846594 4.832451 31 C 14.559067 13.095061 12.565323 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554891 16.147078 33 H 2.151098 3.228110 2.128630 7.335995 14.520238 34 H 5.849456 4.196365 4.458582 4.074701 11.136974 35 H 7.392337 6.893791 6.575114 5.478641 10.800721 36 H 6.017950 4.873713 4.030630 2.576228 9.735499 37 H 10.051830 8.035421 8.076340 3.350232 7.729793 38 H 11.846196 9.955997 9.789013 4.091136 5.632955 39 H 13.942880 12.180182 11.882091 5.839037 3.491939 40 H 12.479339 11.273968 10.588486 4.862934 3.493083 41 H 10.062485 8.801853 8.150145 2.480930 5.648341 42 H 3.934206 3.308018 2.069228 4.966873 12.171312 43 H 4.155957 2.792339 2.085202 5.149353 12.511730 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612664 1.517839 0.000000 15 C 4.645784 4.114377 2.695701 1.577323 0.000000 16 C 5.022960 5.027852 3.891065 2.589663 1.476502 17 C 5.728834 5.713537 4.984844 3.826590 2.448514 18 C 6.293543 5.847154 5.306365 4.376056 2.812375 19 C 5.792029 4.945226 4.520711 3.905519 2.442020 20 C 4.865558 3.897002 3.187911 2.689655 1.467348 21 C 5.470440 4.785938 2.599132 1.467190 1.586450 22 C 6.606418 6.172031 3.887731 2.619482 2.679744 23 C 8.505372 8.404718 6.089233 4.792631 4.887776 24 C 8.791767 8.376035 6.050741 4.834722 4.713103 25 C 10.189212 9.647018 7.336372 6.189850 5.938110 26 C 11.279952 10.865287 8.500159 7.333231 7.179351 27 C 12.569606 12.058047 9.711131 8.584668 8.344911 28 C 12.872862 12.166350 9.906808 8.852481 8.463262 29 C 11.938312 11.099473 8.935556 7.939730 7.448023 30 C 10.575152 9.796195 7.606843 6.570261 6.118911 31 C 14.267934 13.502797 11.268860 10.247558 9.817274 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062004 4.425195 34 H 5.110768 5.455480 4.160087 2.758290 2.217646 35 H 7.345400 6.894305 6.352765 5.386158 3.812806 36 H 5.942353 4.881273 2.756782 2.175371 2.211875 37 H 9.280262 9.329197 7.031039 5.733478 5.866049 38 H 11.216795 10.978763 8.584403 7.387171 7.378712 39 H 13.423852 12.994152 10.615817 9.476106 9.294760 40 H 12.359445 11.379073 9.330582 8.420083 7.826780 41 H 9.896132 8.990398 6.912895 5.949636 5.389292 42 H 4.146576 2.666700 1.086073 2.177739 2.915541 43 H 3.904361 3.175886 1.092815 2.119601 3.567089 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639099 3.741277 4.074198 3.658811 2.644538 22 C 3.098177 4.146391 4.664853 4.599391 3.857611 23 C 4.748976 5.607810 6.339712 6.639382 6.124050 24 C 4.809537 5.543623 5.970587 6.148682 5.720036 25 C 6.041132 6.588792 6.823424 7.024999 6.759447 26 C 7.158776 7.707397 8.051319 8.348544 8.088255 27 C 8.344475 8.780610 8.990011 9.289379 9.132117 28 C 8.571704 8.888310 8.870707 9.091477 9.043303 29 C 7.673323 7.948090 7.781709 7.900483 7.884427 30 C 6.366799 6.747360 6.681486 6.777238 6.654857 31 C 9.926621 10.166210 10.063048 10.287688 10.314792 32 H 5.547837 6.175639 6.866463 6.523653 5.705742 33 H 5.512969 6.113561 6.001874 4.919421 3.920795 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477895 4.395131 4.393098 3.715362 2.709098 37 H 5.579821 6.384008 7.202889 7.607917 7.135637 38 H 7.262713 7.902303 8.425690 8.775905 8.434512 39 H 9.230228 9.676666 9.956895 10.306531 10.140685 40 H 8.130464 8.300447 7.947119 7.990697 8.072300 41 H 5.774022 6.113998 5.893251 5.864689 5.763745 42 H 4.309111 5.251084 5.278640 4.281501 2.974918 43 H 4.676285 5.872756 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475934 0.000000 26 C 6.093784 4.721081 3.028398 2.508346 1.400614 27 C 7.279648 5.973845 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794429 29 C 6.492852 5.521976 4.950453 3.765426 2.422061 30 C 5.133183 4.137139 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705433 4.229645 32 H 6.295533 7.319427 9.048565 9.453975 10.879281 33 H 5.003068 6.456256 8.792576 8.603275 9.779556 34 H 2.953572 3.063214 4.299900 4.663603 5.987735 35 H 4.923059 5.324897 6.754085 6.299674 6.963391 36 H 1.085130 2.130238 4.480261 3.914087 4.953199 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288258 4.840333 2.737439 2.738098 2.162744 39 H 8.220324 6.865133 5.070740 4.653157 3.404466 40 H 6.953920 6.157754 5.889773 4.632821 3.404748 41 H 4.484910 3.744535 4.035307 2.679158 2.147676 42 H 2.758851 4.154231 6.485968 6.219209 7.372946 43 H 3.082867 4.119964 6.095550 6.159737 7.451639 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912905 13.228068 13.598500 12.713185 11.340827 33 H 11.050920 12.175531 12.169802 11.034517 9.786414 34 H 6.960868 8.219577 8.621018 7.867591 6.542382 35 H 8.144923 8.962807 8.750938 7.671266 6.703993 36 H 6.255104 7.325342 7.327802 6.258753 4.971083 37 H 2.922562 4.252544 5.282366 5.303589 4.304215 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736006 9.783782 8.717368 7.449284 43 H 8.518322 9.747057 10.032077 9.150721 7.832808 31 32 33 34 35 31 C 0.000000 32 H 15.005979 0.000000 33 H 13.458553 4.166973 0.000000 34 H 10.007446 5.504133 6.080820 0.000000 35 H 9.852849 7.880567 6.996221 4.191200 0.000000 36 H 8.645932 6.865244 4.864251 3.963099 5.178139 37 H 6.621990 9.745319 9.770923 5.004976 7.557723 38 H 4.582940 11.781755 11.257409 6.905407 8.589086 39 H 2.675684 14.045641 13.147815 9.024906 9.917010 40 H 2.676306 13.175041 11.220727 8.448742 7.758499 41 H 4.595894 10.705906 8.914621 6.105360 5.946043 42 H 11.092630 5.195693 2.573310 4.785257 6.272275 43 H 11.397034 4.810907 3.530621 4.753932 7.326935 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591469 2.279703 0.000000 39 H 8.314098 4.705919 2.453798 0.000000 40 H 6.590565 6.321184 4.956565 4.303187 0.000000 41 H 4.194648 4.776307 4.296265 4.955352 2.475340 42 H 2.491786 7.491351 8.824419 10.690135 8.997582 43 H 3.227626 6.971433 8.519029 10.597361 9.609418 41 42 43 41 H 0.000000 42 H 6.657585 0.000000 43 H 7.235307 1.775805 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): 0.3258579 0.0643685 0.0619615 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 2863.8703472166 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 = 2863.8361992971 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000017 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 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2448 2227. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001335 -0.000000306 -0.000000105 2 9 -0.000000231 -0.000001645 0.000000064 3 9 -0.000001187 0.000001125 0.000000045 4 8 0.000001138 0.000000615 -0.000000141 5 1 0.000001192 0.000000837 -0.000000062 6 7 0.000000140 0.000002011 -0.000000021 7 7 0.000000610 0.000001539 -0.000000078 8 7 0.000000262 0.000001728 -0.000000108 9 7 0.000000000 -0.000000088 -0.000000027 10 7 -0.000001065 -0.000001890 0.000000149 11 6 0.000000619 0.000001664 0.000000006 12 6 -0.000000034 0.000002019 -0.000000017 13 6 0.000000241 0.000001711 -0.000000030 14 6 0.000000280 0.000000785 -0.000000089 15 6 -0.000000119 0.000000306 0.000000021 16 6 -0.000000026 -0.000000461 -0.000000015 17 6 -0.000000535 -0.000001064 0.000000058 18 6 -0.000001220 -0.000000769 0.000000157 19 6 -0.000001538 -0.000000162 0.000000121 20 6 -0.000001066 0.000000441 0.000000111 21 6 0.000000044 0.000000586 -0.000000022 22 6 0.000000395 0.000000056 -0.000000006 23 6 0.000001260 -0.000000734 -0.000000113 24 6 0.000000477 -0.000000595 -0.000000041 25 6 0.000000200 -0.000000863 -0.000000023 26 6 0.000000671 -0.000001261 -0.000000029 27 6 0.000000340 -0.000001394 0.000000031 28 6 -0.000000477 -0.000001394 0.000000120 29 6 -0.000000955 -0.000001112 0.000000162 30 6 -0.000000591 -0.000000798 0.000000061 31 6 -0.000000629 -0.000001871 -0.000000122 32 1 0.000000990 0.000001476 -0.000000097 33 1 -0.000000650 0.000002337 0.000000062 34 1 0.000000600 -0.000000625 -0.000000050 35 1 -0.000001636 -0.000001359 0.000000181 36 1 -0.000000393 0.000000893 0.000000047 37 1 0.000001645 -0.000001047 -0.000000147 38 1 0.000001267 -0.000001288 -0.000000103 39 1 0.000000716 -0.000001780 -0.000000075 40 1 -0.000001510 -0.000001038 0.000000117 41 1 -0.000000942 -0.000000532 0.000000076 42 1 -0.000000307 0.000001912 0.000000017 43 1 0.000000688 0.000002035 -0.000000082 ------------------------------------------------------------------- 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 0.000000430 RMS 0.000000095 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= -4.55D-12 DEPred=-1.35D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.21388298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28706 0.71294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 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0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12039 0.00000 -0.00000 0.00001 0.00001 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -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 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00001 -0.00001 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000404 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.341732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241234 7.313448 2 9 0 -1.081510 8.017172 3.886887 3 9 0 3.942213 9.708338 4.065597 4 8 0 3.113876 5.632789 4.849594 5 1 0 3.282241 5.418405 3.910335 6 7 0 5.206610 7.486679 0.927448 7 7 0 4.349725 6.049011 2.434265 8 7 0 4.957417 7.084181 3.062057 9 7 0 2.067090 7.504722 8.473851 10 7 0 -0.540239 9.410976 15.373994 11 6 0 4.523270 6.339386 1.157389 12 6 0 5.457248 7.928549 2.149204 13 6 0 4.960816 7.154175 4.513307 14 6 0 3.562565 6.916590 5.053939 15 6 0 2.450195 8.030544 4.955518 16 6 0 1.092325 7.559626 4.617161 17 6 0 0.152957 8.435574 4.211292 18 6 0 0.395498 9.854164 4.353787 19 6 0 1.685199 10.264598 4.333230 20 6 0 2.693349 9.394645 4.472596 21 6 0 3.119367 7.537987 6.306970 22 6 0 2.338082 6.871797 7.369176 23 6 0 1.066679 5.465537 8.879418 24 6 0 1.345877 6.720256 9.346057 25 6 0 0.942431 7.281843 10.649987 26 6 0 0.409260 6.470509 11.659533 27 6 0 0.024187 7.012949 12.874878 28 6 0 0.174684 8.386432 13.099329 29 6 0 0.712871 9.206866 12.101871 30 6 0 1.092334 8.653139 10.889246 31 6 0 -0.220607 8.953020 14.357330 32 1 0 4.143954 5.700286 0.373431 33 1 0 5.982926 8.833424 2.414335 34 1 0 0.856071 6.508054 4.713144 35 1 0 -0.443295 10.491843 4.628092 36 1 0 3.765215 8.310269 6.711899 37 1 0 0.508565 4.673566 9.356808 38 1 0 0.301049 5.402520 11.506861 39 1 0 -0.386333 6.377533 13.651153 40 1 0 0.830085 10.270081 12.277904 41 1 0 1.509482 9.282296 10.112261 42 1 0 5.360574 8.120274 4.807245 43 1 0 5.603783 6.364158 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228229 0.000000 3 F 5.950724 5.303751 0.000000 4 O 2.854394 4.920707 4.232127 0.000000 5 H 3.745880 5.079022 4.343178 0.978015 0.000000 6 N 7.611263 6.969947 4.047524 4.816604 4.108354 7 N 5.598042 5.956684 4.027156 2.744881 1.927684 8 N 5.648623 6.165992 2.987295 2.949655 2.510099 9 N 2.566249 5.587176 5.273018 4.211311 5.162847 10 N 9.354096 11.584010 12.168017 11.763939 12.726643 11 C 6.850008 6.455903 4.488334 4.014728 3.157067 12 C 6.914224 6.766296 3.022507 4.249001 3.759396 13 C 4.685965 6.135705 2.785992 2.416379 2.488792 14 C 3.358843 4.913321 2.985768 1.375218 1.905510 15 C 3.723334 3.689864 2.415175 2.490165 2.933936 16 C 3.612146 2.338420 3.611516 2.802391 3.143273 17 C 4.722765 1.343208 3.999952 4.126752 4.357328 18 C 5.640157 2.402934 3.561391 5.045336 5.310922 19 C 5.841029 3.592329 2.339906 4.874568 5.120056 20 C 5.123988 4.060794 1.350449 3.804015 4.058745 21 C 2.868276 4.871734 3.226647 2.398699 3.203594 22 C 1.742232 5.013166 4.640348 2.912952 3.868768 23 C 1.714200 6.004242 7.031567 4.523104 5.440838 24 C 2.542478 6.113652 6.599459 4.952433 5.915353 25 C 3.988983 7.097645 7.631563 6.409299 7.373602 26 C 4.704868 8.064031 8.979597 7.375093 8.331327 27 C 6.080111 9.111258 10.010967 8.709547 9.670600 28 C 6.765951 9.305024 9.876741 9.180388 10.144146 29 C 6.299485 8.492417 8.675357 8.434120 9.383781 30 C 4.982982 7.359558 7.469768 7.048868 7.997774 31 C 8.196734 10.547376 11.127413 10.608476 11.571653 32 H 7.363196 6.709531 5.453190 4.593653 3.651260 33 H 7.417465 7.262295 2.767066 4.940242 4.603702 34 H 3.020724 2.591208 4.492817 2.425365 2.778154 35 H 6.284093 2.660959 4.490318 6.026022 6.335185 36 H 3.733031 5.617593 2.998139 3.325857 4.055231 37 H 2.445800 6.605155 8.070674 5.293650 6.157283 38 H 4.432134 8.173854 9.336517 7.230784 8.160574 39 H 6.776687 9.925351 11.032382 9.501240 10.452842 40 H 7.123162 8.896009 8.800164 9.049861 9.978379 41 H 4.920449 6.860690 6.531602 6.602170 7.519057 42 H 5.270050 6.508313 2.254715 3.352168 3.524771 43 H 4.698044 6.962089 3.828313 2.595783 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618618 6.149663 0.000000 10 N 15.666266 14.235558 13.682908 7.618657 0.000000 11 C 1.355031 1.320927 2.090685 7.805219 15.400832 12 C 1.323162 2.200120 1.340183 7.188461 14.596661 13 C 3.609621 2.432536 1.452941 4.917565 12.381812 14 C 4.478372 2.869669 2.437476 3.778643 11.382377 15 C 4.911106 3.727117 3.281304 3.577978 10.926706 16 C 5.526902 4.202100 4.193248 3.978346 11.036404 17 C 6.101102 5.144547 5.121507 4.764431 11.226658 18 C 6.363300 5.813748 5.491127 5.028819 11.068738 19 C 5.631742 5.336378 4.736912 4.990742 11.295119 20 C 4.746039 4.253426 3.529003 4.469234 11.370876 21 C 5.770483 4.327663 3.756837 2.409101 9.955487 22 C 7.078304 5.392311 5.045522 1.301667 8.877459 23 C 9.190097 7.256640 7.183281 2.307289 7.767122 24 C 9.293312 7.566144 7.257018 1.377054 6.865378 25 C 10.618519 8.979287 8.586958 2.459695 5.389598 26 C 11.799357 10.040443 9.745713 3.737187 4.831678 27 C 13.031616 11.342215 10.983318 4.876918 3.509229 28 C 13.201686 11.689229 11.194517 5.074806 2.595170 29 C 12.166366 10.800988 10.209808 4.230098 3.509805 30 C 10.840909 9.427553 8.869350 2.846602 4.832450 31 C 14.559072 13.095062 12.565336 6.476607 1.159954 32 H 2.151133 2.100236 3.131389 8.554891 16.147067 33 H 2.151098 3.228110 2.128630 7.336004 14.520261 34 H 5.849478 4.196383 4.458592 4.074657 11.136891 35 H 7.392375 6.893814 6.575128 5.478576 10.800559 36 H 6.017956 4.873714 4.030630 2.576240 9.735522 37 H 10.051833 8.035419 8.076338 3.350232 7.729784 38 H 11.846191 9.955989 9.788997 4.091125 5.632957 39 H 13.942880 12.180178 11.882086 5.839032 3.491939 40 H 12.479349 11.273975 10.588516 4.862943 3.493082 41 H 10.062494 8.801859 8.150174 2.480944 5.648340 42 H 3.934206 3.308017 2.069228 4.966885 12.171347 43 H 4.155955 2.792340 2.085202 5.149369 12.511775 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054530 3.612668 1.517839 0.000000 15 C 4.645798 4.114386 2.695699 1.577323 0.000000 16 C 5.022986 5.027869 3.891067 2.589663 1.476503 17 C 5.728870 5.713562 4.984848 3.826590 2.448515 18 C 6.293578 5.847179 5.306366 4.376056 2.812375 19 C 5.792054 4.945245 4.520711 3.905519 2.442020 20 C 4.865574 3.897015 3.187910 2.689656 1.467347 21 C 5.470445 4.785942 2.599129 1.467190 1.586450 22 C 6.606421 6.172036 3.887731 2.619482 2.679740 23 C 8.505372 8.404719 6.089230 4.792629 4.887777 24 C 8.791767 8.376040 6.050748 4.834722 4.713089 25 C 10.189212 9.647026 7.336386 6.189852 5.938087 26 C 11.279951 10.865286 8.500154 7.333226 7.179341 27 C 12.569605 12.058049 9.711133 8.584666 8.344894 28 C 12.872859 12.166362 9.906830 8.852484 8.463229 29 C 11.938310 11.099495 8.935596 7.939739 7.447978 30 C 10.575150 9.796215 7.606881 6.570270 6.118867 31 C 14.267932 13.502811 11.268885 10.247562 9.817240 32 H 1.080241 3.137398 4.463141 4.870787 5.412435 33 H 3.151307 1.079551 2.875808 4.062007 4.425202 34 H 5.110791 5.455495 4.160089 2.758288 2.217645 35 H 7.345437 6.894329 6.352765 5.386158 3.812806 36 H 5.942356 4.881277 2.756777 2.175371 2.211876 37 H 9.280263 9.329198 7.031035 5.733477 5.866053 38 H 11.216793 10.978750 8.584377 7.387158 7.378715 39 H 13.423851 12.994150 10.615809 9.476100 9.294751 40 H 12.359443 11.379103 9.330637 8.420097 7.826725 41 H 9.896129 8.990426 6.912951 5.949650 5.389232 42 H 4.146575 2.666700 1.086073 2.177739 2.915535 43 H 3.904360 3.175883 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439563 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074194 3.658810 2.644541 22 C 3.098161 4.146372 4.664838 4.599383 3.857609 23 C 4.748968 5.607799 6.339705 6.639381 6.124053 24 C 4.809500 5.543572 5.970541 6.148654 5.720023 25 C 6.041077 6.588714 6.823349 7.024952 6.759423 26 C 7.158754 7.707365 8.051288 8.348524 8.088245 27 C 8.344439 8.780556 8.989959 9.289345 9.132099 28 C 8.571630 8.888200 8.870597 9.091406 9.043267 29 C 7.673217 7.947933 7.781550 7.900380 7.884376 30 C 6.366696 6.747209 6.681336 6.777141 6.654808 31 C 9.926541 10.166090 10.062927 10.287610 10.314753 32 H 5.547867 6.175681 6.866503 6.523682 5.705760 33 H 5.512983 6.113581 6.001894 4.919438 3.920807 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395128 4.393096 3.715364 2.709104 37 H 5.579818 6.384003 7.202888 7.607920 7.135642 38 H 7.262726 7.902321 8.425706 8.775914 8.434515 39 H 9.230211 9.676640 9.956869 10.306513 10.140676 40 H 8.130334 8.300251 7.946916 7.990563 8.072235 41 H 5.773884 6.113799 5.893048 5.864554 5.763678 42 H 4.309107 5.251081 5.278634 4.281494 2.974912 43 H 4.676288 5.872760 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093778 4.721076 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309442 5.209120 4.270232 2.794428 29 C 6.492862 5.521980 4.950447 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295539 7.319430 9.048566 9.453973 10.879277 33 H 5.003072 6.456261 8.792579 8.603283 9.779568 34 H 2.953566 3.063196 4.299888 4.663563 5.987679 35 H 4.923053 5.324879 6.754076 6.299619 6.963300 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840322 2.737447 2.738096 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679157 2.147676 42 H 2.758848 4.154232 6.485966 6.219217 7.372963 43 H 3.082860 4.119964 6.095544 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912904 13.228066 13.598491 12.713172 11.340815 33 H 11.050919 12.175535 12.169822 11.034549 9.786444 34 H 6.960846 8.219540 8.620944 7.867488 6.542281 35 H 8.144885 8.962741 8.750800 7.671066 6.703808 36 H 6.255097 7.325342 7.327822 6.258793 4.971125 37 H 2.922569 4.252546 5.282359 5.303576 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736010 9.783810 8.717419 7.449332 43 H 8.518316 9.747063 10.032114 9.150785 7.832869 31 32 33 34 35 31 C 0.000000 32 H 15.005969 0.000000 33 H 13.458575 4.166973 0.000000 34 H 10.007368 5.504160 6.080831 0.000000 35 H 9.852697 7.880610 6.996241 4.191200 0.000000 36 H 8.645954 6.865248 4.864255 3.963094 5.178134 37 H 6.621981 9.745320 9.770925 5.004969 7.557720 38 H 4.582941 11.781759 11.257391 6.905421 8.589105 39 H 2.675683 14.045642 13.147811 9.024888 9.916977 40 H 2.676306 13.175024 11.220773 8.448616 7.758241 41 H 4.595894 10.705889 8.914665 6.105229 5.945793 42 H 11.092662 5.195692 2.573309 4.785254 6.272267 43 H 11.397076 4.810905 3.530616 4.753936 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591443 2.279729 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590620 6.321168 4.956566 4.303187 0.000000 41 H 4.194715 4.776289 4.296265 4.955353 2.475340 42 H 2.491781 7.491349 8.824389 10.690126 8.997652 43 H 3.227614 6.971426 8.518990 10.597351 9.609505 41 42 43 41 H 0.000000 42 H 6.657657 0.000000 43 H 7.235394 1.775805 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): 0.3258595 0.0643689 0.0619615 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 2863.8713236101 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 = 2863.8371756705 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000028 0.000032 -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 3.44D-15 for 2489. 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 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1889 64. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001349 -0.000000147 -0.000000112 2 9 -0.000000216 -0.000001634 0.000000071 3 9 -0.000001290 0.000001185 0.000000121 4 8 0.000000942 0.000000646 -0.000000011 5 1 0.000001180 0.000000643 -0.000000288 6 7 -0.000000012 0.000001698 0.000000112 7 7 0.000000926 0.000001690 -0.000000193 8 7 0.000000340 0.000001739 0.000000316 9 7 0.000000015 -0.000000188 -0.000000008 10 7 -0.000000935 -0.000002070 0.000000028 11 6 0.000000594 0.000001667 -0.000000473 12 6 -0.000000265 0.000002162 0.000000072 13 6 0.000000312 0.000001581 -0.000000002 14 6 0.000000818 0.000001273 0.000000006 15 6 -0.000000540 -0.000000033 0.000000179 16 6 0.000000089 -0.000000543 -0.000000072 17 6 -0.000000547 -0.000000877 -0.000000018 18 6 -0.000001245 -0.000000930 0.000000120 19 6 -0.000001340 -0.000000358 0.000000256 20 6 -0.000000942 0.000000697 -0.000000138 21 6 -0.000000248 0.000000682 -0.000000061 22 6 0.000000569 -0.000000029 -0.000000059 23 6 0.000001162 -0.000000636 -0.000000020 24 6 0.000000487 -0.000000643 -0.000000017 25 6 0.000000253 -0.000000910 -0.000000020 26 6 0.000000615 -0.000001115 -0.000000020 27 6 0.000000421 -0.000001627 -0.000000208 28 6 -0.000000410 -0.000001450 0.000000110 29 6 -0.000000876 -0.000001187 0.000000001 30 6 -0.000000554 -0.000000801 0.000000082 31 6 -0.000000873 -0.000001474 0.000000220 32 1 0.000001007 0.000001436 -0.000000154 33 1 -0.000000701 0.000002417 0.000000041 34 1 0.000000558 -0.000000689 -0.000000018 35 1 -0.000001682 -0.000001302 0.000000161 36 1 -0.000000438 0.000000993 0.000000056 37 1 0.000001644 -0.000001095 -0.000000141 38 1 0.000001201 -0.000001317 -0.000000121 39 1 0.000000675 -0.000001785 -0.000000017 40 1 -0.000001485 -0.000000984 0.000000167 41 1 -0.000000940 -0.000000535 0.000000092 42 1 -0.000000292 0.000001872 0.000000024 43 1 0.000000674 0.000001976 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 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 0.000000260 RMS 0.000000072 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= -5.64D-11 DEPred=-6.34D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.19866050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83582 0.16418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 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 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.150788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726914 5.241235 7.313451 2 9 0 -1.081512 8.017140 3.886875 3 9 0 3.942201 9.708336 4.065589 4 8 0 3.113886 5.632787 4.849601 5 1 0 3.282241 5.418406 3.910340 6 7 0 5.206619 7.486692 0.927452 7 7 0 4.349707 6.049034 2.434263 8 7 0 4.957416 7.084191 3.062060 9 7 0 2.067093 7.504722 8.473854 10 7 0 -0.540238 9.410980 15.373995 11 6 0 4.523258 6.339411 1.157388 12 6 0 5.457264 7.928553 2.149210 13 6 0 4.960818 7.154180 4.513310 14 6 0 3.562568 6.916592 5.053942 15 6 0 2.450191 8.030537 4.955516 16 6 0 1.092324 7.559610 4.617157 17 6 0 0.152952 8.435551 4.211281 18 6 0 0.395485 9.854143 4.353772 19 6 0 1.685184 10.264584 4.333215 20 6 0 2.693338 9.394637 4.472587 21 6 0 3.119364 7.537991 6.306970 22 6 0 2.338084 6.871798 7.369178 23 6 0 1.066684 5.465537 8.879422 24 6 0 1.345882 6.720256 9.346061 25 6 0 0.942436 7.281843 10.649990 26 6 0 0.409231 6.470517 11.659525 27 6 0 0.024158 7.012958 12.874868 28 6 0 0.174688 8.386435 13.099332 29 6 0 0.712909 9.206862 12.101886 30 6 0 1.092372 8.653134 10.889262 31 6 0 -0.220604 8.953025 14.357332 32 1 0 4.143932 5.700320 0.373427 33 1 0 5.982956 8.833419 2.414344 34 1 0 0.856075 6.508037 4.713145 35 1 0 -0.443312 10.491818 4.628073 36 1 0 3.765206 8.310279 6.711897 37 1 0 0.508573 4.673565 9.356812 38 1 0 0.300990 5.402532 11.506843 39 1 0 -0.386390 6.377547 13.651134 40 1 0 0.830149 10.270073 12.277929 41 1 0 1.509545 9.282286 10.112286 42 1 0 5.360574 8.120280 4.807250 43 1 0 5.603787 6.364163 4.909176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228224 0.000000 3 F 5.950722 5.303751 0.000000 4 O 2.854393 4.920706 4.232125 0.000000 5 H 3.745877 5.079007 4.343173 0.978015 0.000000 6 N 7.611268 6.969946 4.047513 4.816612 4.108365 7 N 5.598040 5.956649 4.027130 2.744881 1.927687 8 N 5.648624 6.165985 2.987285 2.949658 2.510106 9 N 2.566248 5.587187 5.273021 4.211310 5.162845 10 N 9.354097 11.584028 12.168021 11.763938 12.726641 11 C 6.850010 6.455875 4.488309 4.014733 3.157074 12 C 6.914230 6.766307 3.022508 4.249009 3.759407 13 C 4.685966 6.135704 2.785992 2.416379 2.488796 14 C 3.358843 4.913321 2.985766 1.375218 1.905510 15 C 3.723331 3.689864 2.415176 2.490164 2.933928 16 C 3.612141 2.338420 3.611516 2.802390 3.143259 17 C 4.722760 1.343208 3.999952 4.126750 4.357313 18 C 5.640153 2.402934 3.561391 5.045335 5.310909 19 C 5.841025 3.592329 2.339906 4.874565 5.120044 20 C 5.123986 4.060794 1.350449 3.804014 4.058737 21 C 2.868276 4.871734 3.226647 2.398699 3.203592 22 C 1.742231 5.013171 4.640349 2.912952 3.868765 23 C 1.714200 6.004244 7.031567 4.523104 5.440836 24 C 2.542478 6.113662 6.599461 4.952432 5.915351 25 C 3.988983 7.097658 7.631566 6.409298 7.373600 26 C 4.704868 8.064021 8.979600 7.375094 8.331326 27 C 6.080111 9.111252 10.010971 8.709547 9.670599 28 C 6.765952 9.305040 9.876745 9.180388 10.144144 29 C 6.299485 8.492455 8.675360 8.434118 9.383778 30 C 4.982983 7.359598 7.469771 7.048866 7.997771 31 C 8.196735 10.547393 11.127417 10.608476 11.571651 32 H 7.363197 6.709489 5.453160 4.593657 3.651265 33 H 7.417474 7.262325 2.767087 4.940252 4.603713 34 H 3.020718 2.591208 4.492818 2.425364 2.778142 35 H 6.284088 2.660959 4.490318 6.026021 6.335172 36 H 3.733032 5.617593 2.998139 3.325857 4.055232 37 H 2.445799 6.605156 8.070674 5.293649 6.157279 38 H 4.432134 8.173824 9.336521 7.230786 8.160574 39 H 6.776687 9.925331 11.032385 9.501241 10.452840 40 H 7.123162 8.896063 8.800167 9.049858 9.978375 41 H 4.920450 6.860752 6.531606 6.602168 7.519053 42 H 5.270050 6.508318 2.254721 3.352167 3.524775 43 H 4.698047 6.962086 3.828315 2.595779 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618611 6.149661 0.000000 10 N 15.666265 14.235551 13.682906 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596663 13 C 3.609621 2.432537 1.452941 4.917564 12.381811 14 C 4.478374 2.869662 2.437475 3.778643 11.382377 15 C 4.911107 3.727095 3.281300 3.577981 10.926710 16 C 5.526903 4.202072 4.193243 3.978354 11.036413 17 C 6.101099 5.144512 5.121499 4.764442 11.226672 18 C 6.363293 5.813711 5.491117 5.028830 11.068753 19 C 5.631732 5.336343 4.736902 4.990750 11.295130 20 C 4.746032 4.253396 3.528994 4.469240 11.370883 21 C 5.770484 4.327654 3.756835 2.409101 9.955487 22 C 7.078307 5.392305 5.045521 1.301667 8.877459 23 C 9.190101 7.256637 7.183282 2.307288 7.767123 24 C 9.293315 7.566139 7.257018 1.377054 6.865379 25 C 10.618521 8.979281 8.586957 2.459694 5.389598 26 C 11.799362 10.040441 9.745717 3.737189 4.831678 27 C 13.031619 11.342212 10.983320 4.876919 3.509229 28 C 13.201687 11.689222 11.194515 5.074806 2.595170 29 C 12.166363 10.800977 10.209801 4.230096 3.509806 30 C 10.840907 9.427543 8.869342 2.846598 4.832451 31 C 14.559072 13.095055 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147059 33 H 2.151098 3.228110 2.128630 7.336012 14.520268 34 H 5.849484 4.196362 4.458591 4.074663 11.136898 35 H 7.392368 6.893777 6.575119 5.478587 10.800577 36 H 6.017954 4.873707 4.030628 2.576238 9.735520 37 H 10.051838 8.035417 8.076338 3.350232 7.729787 38 H 11.846199 9.955992 9.789006 4.091130 5.632956 39 H 13.942885 12.180177 11.882091 5.839034 3.491939 40 H 12.479344 11.273962 10.588504 4.862939 3.493083 41 H 10.062490 8.801845 8.150162 2.480938 5.648341 42 H 3.934205 3.308017 2.069228 4.966882 12.171343 43 H 4.155952 2.792349 2.085203 5.149370 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612673 1.517839 0.000000 15 C 4.645782 4.114395 2.695700 1.577322 0.000000 16 C 5.022966 5.027880 3.891066 2.589663 1.476503 17 C 5.728842 5.713572 4.984847 3.826590 2.448515 18 C 6.293546 5.847187 5.306366 4.376055 2.812375 19 C 5.792023 4.945251 4.520710 3.905518 2.442019 20 C 4.865548 3.897020 3.187910 2.689655 1.467348 21 C 5.470439 4.785946 2.599131 1.467190 1.586449 22 C 6.606418 6.172040 3.887731 2.619482 2.679740 23 C 8.505373 8.404725 6.089231 4.792629 4.887776 24 C 8.791765 8.376044 6.050747 4.834722 4.713091 25 C 10.189208 9.647029 7.336385 6.189852 5.938089 26 C 11.279951 10.865293 8.500161 7.333229 7.179339 27 C 12.569603 12.058056 9.711139 8.584668 8.344893 28 C 12.872855 12.166365 9.906829 8.852484 8.463233 29 C 11.938303 11.099493 8.935588 7.939737 7.447986 30 C 10.575143 9.796214 7.606872 6.570267 6.118875 31 C 14.267926 13.502813 11.268884 10.247562 9.817243 32 H 1.080241 3.137399 4.463143 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062017 4.425224 34 H 5.110780 5.455508 4.160090 2.758289 2.217646 35 H 7.345404 6.894337 6.352765 5.386157 3.812805 36 H 5.942350 4.881279 2.756780 2.175372 2.211875 37 H 9.280264 9.329203 7.031035 5.733477 5.866051 38 H 11.216796 10.978763 8.584391 7.387165 7.378710 39 H 13.423851 12.994159 10.615819 9.476104 9.294747 40 H 12.359433 11.379097 9.330623 8.420092 7.826735 41 H 9.896120 8.990421 6.912934 5.949644 5.389246 42 H 4.146575 2.666699 1.086073 2.177739 2.915539 43 H 3.904365 3.175877 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639095 3.741273 4.074194 3.658809 2.644540 22 C 3.098165 4.146377 4.664842 4.599385 3.857611 23 C 4.748969 5.607801 6.339707 6.639382 6.124053 24 C 4.809506 5.543581 5.970549 6.148659 5.720027 25 C 6.041085 6.588726 6.823361 7.024960 6.759428 26 C 7.158749 7.707359 8.051282 8.348522 8.088245 27 C 8.344436 8.780553 8.989956 9.289344 9.132100 28 C 8.571639 8.888213 8.870611 9.091416 9.043274 29 C 7.673237 7.947964 7.781582 7.900402 7.884388 30 C 6.366718 6.747242 6.681370 6.777163 6.654820 31 C 9.926550 10.166104 10.062942 10.287620 10.314760 32 H 5.547838 6.175640 6.866458 6.523639 5.705727 33 H 5.513007 6.113610 6.001924 4.919466 3.920831 34 H 1.082050 2.112240 3.396721 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395128 4.393096 3.715363 2.709104 37 H 5.579817 6.384003 7.202888 7.607920 7.135642 38 H 7.262711 7.902300 8.425687 8.775903 8.434512 39 H 9.230201 9.676626 9.956856 10.306506 10.140674 40 H 8.130361 8.300294 7.946961 7.990594 8.072250 41 H 5.773919 6.113851 5.893101 5.864590 5.763697 42 H 4.309111 5.251085 5.278639 4.281500 2.974917 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486312 1.400061 31 C 8.829838 7.727398 6.620210 5.705433 4.229644 32 H 6.295531 7.319425 9.048565 9.453969 10.879272 33 H 5.003082 6.456270 8.792587 8.603291 9.779575 34 H 2.953567 3.063199 4.299887 4.663568 5.987685 35 H 4.923053 5.324882 6.754078 6.299628 6.963313 36 H 1.085130 2.130240 4.480262 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288251 4.840327 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953929 6.157757 5.889768 4.632821 3.404748 41 H 4.484921 3.744539 4.035301 2.679157 2.147676 42 H 2.758848 4.154230 6.485965 6.219215 7.372960 43 H 3.082865 4.119966 6.095546 6.159749 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228061 13.598484 12.713163 11.340807 33 H 11.050931 12.175546 12.169829 11.034551 9.786446 34 H 6.960838 8.219535 8.620951 7.867506 6.542300 35 H 8.144877 8.962736 8.750817 7.671105 6.703848 36 H 6.255103 7.325347 7.327820 6.258783 4.971113 37 H 2.922566 4.252545 5.282361 5.303580 4.304207 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736014 9.783807 8.717406 7.449319 43 H 8.518329 9.747074 10.032116 9.150776 7.832858 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007374 5.504140 6.080854 0.000000 35 H 9.852714 7.880563 6.996271 4.191200 0.000000 36 H 8.645952 6.865240 4.864262 3.963095 5.178133 37 H 6.621984 9.745321 9.770933 5.004967 7.557721 38 H 4.582941 11.781758 11.257409 6.905403 8.589080 39 H 2.675684 14.045638 13.147825 9.024876 9.916960 40 H 2.676306 13.175013 11.220771 8.448641 7.758297 41 H 4.595894 10.705880 8.914662 6.105261 5.945858 42 H 11.092659 5.195691 2.573310 4.785258 6.272272 43 H 11.397078 4.810913 3.530606 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591456 2.279718 0.000000 39 H 8.314097 4.705923 2.453799 0.000000 40 H 6.590605 6.321174 4.956566 4.303187 0.000000 41 H 4.194694 4.776296 4.296265 4.955353 2.475340 42 H 2.491782 7.491347 8.824403 10.690135 8.997634 43 H 3.227622 6.971428 8.519014 10.597369 9.609489 41 42 43 41 H 0.000000 42 H 6.657634 0.000000 43 H 7.235372 1.775806 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): 0.3258598 0.0643688 0.0619615 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 2863.8716001816 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 = 2863.8374522310 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000035 -0.000027 0.000017 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 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3396 2645. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001382 -0.000000268 -0.000000082 2 9 -0.000000320 -0.000001672 0.000000008 3 9 -0.000001306 0.000001119 0.000000149 4 8 0.000001048 0.000000639 -0.000000097 5 1 0.000001182 0.000000764 -0.000000126 6 7 -0.000000030 0.000002025 -0.000000177 7 7 0.000000983 0.000001601 -0.000000087 8 7 0.000000378 0.000001651 0.000000033 9 7 0.000000038 -0.000000108 -0.000000003 10 7 -0.000001026 -0.000001908 0.000000224 11 6 0.000000676 0.000001514 -0.000000102 12 6 -0.000000343 0.000002125 0.000000155 13 6 0.000000184 0.000001701 -0.000000098 14 6 0.000000506 0.000001138 0.000000056 15 6 -0.000000472 0.000000082 -0.000000180 16 6 0.000000051 -0.000000426 0.000000005 17 6 -0.000000321 -0.000000990 0.000000132 18 6 -0.000001432 -0.000000975 0.000000118 19 6 -0.000001516 0.000000136 0.000000134 20 6 -0.000000753 0.000000211 0.000000169 21 6 0.000000026 0.000000543 0.000000009 22 6 0.000000373 0.000000050 -0.000000096 23 6 0.000001114 -0.000000724 -0.000000156 24 6 0.000000566 -0.000000577 -0.000000030 25 6 0.000000169 -0.000000902 -0.000000014 26 6 0.000000607 -0.000001246 -0.000000001 27 6 0.000000384 -0.000001390 0.000000019 28 6 -0.000000457 -0.000001374 0.000000174 29 6 -0.000000988 -0.000001150 0.000000175 30 6 -0.000000575 -0.000000717 0.000000117 31 6 -0.000000628 -0.000001880 -0.000000305 32 1 0.000001056 0.000001448 -0.000000115 33 1 -0.000000694 0.000002377 0.000000046 34 1 0.000000611 -0.000000556 -0.000000061 35 1 -0.000001618 -0.000001337 0.000000148 36 1 -0.000000429 0.000000901 0.000000024 37 1 0.000001656 -0.000001072 -0.000000142 38 1 0.000001296 -0.000001291 -0.000000082 39 1 0.000000770 -0.000001793 -0.000000061 40 1 -0.000001524 -0.000001045 0.000000099 41 1 -0.000000978 -0.000000526 0.000000068 42 1 -0.000000292 0.000001858 0.000000025 43 1 0.000000646 0.000002044 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000296 RMS 0.000000065 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= 5.46D-11 DEPred=-1.15D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.15511841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A25 2.11318 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0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 -0.00000 -0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57335 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 -0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 0.00000 0.00000 0.00000 0.00000 2.71190 D73 2.79403 0.00000 0.00000 0.00000 0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05162 0.00000 0.00000 0.00004 0.00004 -0.05158 D76 3.07313 -0.00000 0.00000 0.00004 0.00004 3.07316 D77 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000373 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.790525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726943 5.241218 7.313458 2 9 0 -1.081507 8.017224 3.886941 3 9 0 3.942239 9.708331 4.065607 4 8 0 3.113865 5.632785 4.849583 5 1 0 3.282223 5.418404 3.910322 6 7 0 5.206587 7.486675 0.927433 7 7 0 4.349705 6.049004 2.434250 8 7 0 4.957407 7.084167 3.062043 9 7 0 2.067100 7.504715 8.473849 10 7 0 -0.540299 9.410988 15.373960 11 6 0 4.523242 6.339385 1.157374 12 6 0 5.457237 7.928537 2.149190 13 6 0 4.960819 7.154153 4.513293 14 6 0 3.562569 6.916580 5.053934 15 6 0 2.450211 8.030547 4.955531 16 6 0 1.092332 7.559647 4.617186 17 6 0 0.152970 8.435609 4.211334 18 6 0 0.395529 9.854196 4.353837 19 6 0 1.685235 10.264615 4.333267 20 6 0 2.693376 9.394649 4.472616 21 6 0 3.119390 7.537973 6.306973 22 6 0 2.338102 6.871785 7.369179 23 6 0 1.066704 5.465524 8.879425 24 6 0 1.345891 6.720248 9.346057 25 6 0 0.942432 7.281839 10.649981 26 6 0 0.409313 6.470498 11.659548 27 6 0 0.024225 7.012942 12.874886 28 6 0 0.174654 8.386437 13.099309 29 6 0 0.712790 9.206879 12.101830 30 6 0 1.092269 8.653148 10.889212 31 6 0 -0.220653 8.953029 14.357302 32 1 0 4.143917 5.700291 0.373415 33 1 0 5.982922 8.833408 2.414322 34 1 0 0.856067 6.508078 4.713166 35 1 0 -0.443254 10.491883 4.628154 36 1 0 3.765251 8.310244 6.711902 37 1 0 0.508591 4.673554 9.356817 38 1 0 0.301158 5.402500 11.506898 39 1 0 -0.386253 6.377520 13.651179 40 1 0 0.829951 10.270104 12.277842 41 1 0 1.509378 9.282311 10.112211 42 1 0 5.360589 8.120246 4.807233 43 1 0 5.603781 6.364127 4.909152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228252 0.000000 3 F 5.950728 5.303752 0.000000 4 O 2.854392 4.920708 4.232127 0.000000 5 H 3.745880 5.079030 4.343180 0.978015 0.000000 6 N 7.611262 6.969956 4.047526 4.816602 4.108351 7 N 5.598041 5.956699 4.027161 2.744881 1.927684 8 N 5.648619 6.165998 2.987297 2.949654 2.510097 9 N 2.566249 5.587139 5.273013 4.211311 5.162847 10 N 9.354094 11.583916 12.168008 11.763939 12.726641 11 C 6.850009 6.455919 4.488339 4.014727 3.157065 12 C 6.914220 6.766300 3.022506 4.248999 3.759394 13 C 4.685957 6.135707 2.785992 2.416379 2.488791 14 C 3.358841 4.913322 2.985768 1.375218 1.905511 15 C 3.723345 3.689863 2.415175 2.490166 2.933939 16 C 3.612164 2.338420 3.611516 2.802392 3.143279 17 C 4.722785 1.343208 3.999952 4.126752 4.357334 18 C 5.640176 2.402934 3.561391 5.045336 5.310928 19 C 5.841044 3.592330 2.339906 4.874568 5.120060 20 C 5.123998 4.060794 1.350449 3.804015 4.058748 21 C 2.868275 4.871731 3.226648 2.398699 3.203595 22 C 1.742231 5.013156 4.640348 2.912953 3.868768 23 C 1.714200 6.004238 7.031568 4.523104 5.440838 24 C 2.542478 6.113621 6.599456 4.952433 5.915353 25 C 3.988982 7.097593 7.631558 6.409299 7.373602 26 C 4.704868 8.064015 8.979592 7.375093 8.331327 27 C 6.080110 9.111223 10.010961 8.709546 9.670600 28 C 6.765950 9.304944 9.876733 9.180388 10.144145 29 C 6.299482 8.492301 8.675348 8.434121 9.383780 30 C 4.982980 7.359450 7.469760 7.048869 7.997772 31 C 8.196732 10.547287 11.127405 10.608476 11.571651 32 H 7.363199 6.709553 5.453196 4.593653 3.651259 33 H 7.417460 7.262294 2.767060 4.940240 4.603699 34 H 3.020741 2.591208 4.492818 2.425366 2.778162 35 H 6.284114 2.660959 4.490318 6.026023 6.335191 36 H 3.733027 5.617590 2.998140 3.325856 4.055231 37 H 2.445800 6.605156 8.070676 5.293650 6.157283 38 H 4.432134 8.173878 9.336512 7.230781 8.160573 39 H 6.776687 9.925339 11.032376 9.501239 10.452842 40 H 7.123159 8.895862 8.800154 9.049863 9.978377 41 H 4.920446 6.860548 6.531594 6.602172 7.519054 42 H 5.270043 6.508314 2.254715 3.352168 3.524771 43 H 4.698030 6.962091 3.828314 2.595784 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618621 6.149665 0.000000 10 N 15.666264 14.235560 13.682916 7.618657 0.000000 11 C 1.355031 1.320927 2.090685 7.805219 15.400829 12 C 1.323162 2.200120 1.340183 7.188461 14.596666 13 C 3.609621 2.432536 1.452940 4.917571 12.381830 14 C 4.478371 2.869671 2.437476 3.778644 11.382379 15 C 4.911108 3.727124 3.281306 3.577965 10.926684 16 C 5.526906 4.202110 4.193252 3.978321 11.036355 17 C 6.101109 5.144560 5.121512 4.764399 11.226585 18 C 6.363307 5.813760 5.491131 5.028789 11.068665 19 C 5.631747 5.336389 4.736916 4.990721 11.295069 20 C 4.746042 4.253434 3.529006 4.469221 11.370850 21 C 5.770483 4.327665 3.756837 2.409102 9.955489 22 C 7.078304 5.392313 5.045522 1.301668 8.877459 23 C 9.190095 7.256640 7.183280 2.307289 7.767119 24 C 9.293310 7.566145 7.257019 1.377054 6.865377 25 C 10.618517 8.979288 8.586961 2.459695 5.389597 26 C 11.799354 10.040442 9.745709 3.737184 4.831677 27 C 13.031612 11.342215 10.983317 4.876915 3.509229 28 C 13.201684 11.689231 11.194523 5.074806 2.595169 29 C 12.166366 10.800992 10.209820 4.230102 3.509805 30 C 10.840909 9.427557 8.869361 2.846607 4.832450 31 C 14.559070 13.095064 12.565343 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554890 16.147059 33 H 2.151098 3.228110 2.128630 7.336004 14.520270 34 H 5.849483 4.196393 4.458596 4.074632 11.136842 35 H 7.392382 6.893826 6.575133 5.478542 10.800467 36 H 6.017956 4.873715 4.030629 2.576248 9.735536 37 H 10.051832 8.035419 8.076336 3.350232 7.729778 38 H 11.846185 9.955985 9.788986 4.091118 5.632957 39 H 13.942876 12.180177 11.882081 5.839028 3.491939 40 H 12.479350 11.273981 10.588533 4.862949 3.493081 41 H 10.062495 8.801864 8.150191 2.480954 5.648340 42 H 3.934206 3.308017 2.069228 4.966893 12.171369 43 H 4.155955 2.792337 2.085202 5.149380 12.511806 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481021 2.536746 0.000000 14 C 4.054531 3.612666 1.517839 0.000000 15 C 4.645803 4.114385 2.695699 1.577323 0.000000 16 C 5.022995 5.027870 3.891068 2.589663 1.476502 17 C 5.728884 5.713564 4.984849 3.826590 2.448514 18 C 6.293590 5.847180 5.306367 4.376056 2.812374 19 C 5.792065 4.945246 4.520712 3.905520 2.442020 20 C 4.865581 3.897015 3.187911 2.689656 1.467347 21 C 5.470446 4.785941 2.599128 1.467189 1.586450 22 C 6.606422 6.172034 3.887732 2.619482 2.679738 23 C 8.505372 8.404717 6.089228 4.792628 4.887778 24 C 8.791766 8.376039 6.050751 4.834722 4.713081 25 C 10.189210 9.647026 7.336394 6.189852 5.938073 26 C 11.279950 10.865281 8.500150 7.333223 7.179336 27 C 12.569603 12.058046 9.711135 8.584664 8.344885 28 C 12.872857 12.166365 9.906844 8.852486 8.463210 29 C 11.938307 11.099503 8.935621 7.939745 7.447951 30 C 10.575147 9.796223 7.606905 6.570275 6.118840 31 C 14.267928 13.502815 11.268901 10.247564 9.817219 32 H 1.080241 3.137398 4.463141 4.870789 5.412442 33 H 3.151307 1.079551 2.875808 4.062005 4.425197 34 H 5.110801 5.455497 4.160090 2.758288 2.217645 35 H 7.345450 6.894331 6.352766 5.386158 3.812805 36 H 5.942358 4.881276 2.756776 2.175370 2.211876 37 H 9.280263 9.329196 7.031033 5.733476 5.866056 38 H 11.216791 10.978739 8.584360 7.387150 7.378717 39 H 13.423850 12.994144 10.615804 9.476096 9.294747 40 H 12.359439 11.379116 9.330672 8.420105 7.826691 41 H 9.896125 8.990439 6.912987 5.949659 5.389195 42 H 4.146575 2.666699 1.086073 2.177740 2.915534 43 H 3.904358 3.175884 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439563 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741270 4.074193 3.658811 2.644541 22 C 3.098154 4.146364 4.664831 4.599380 3.857607 23 C 4.748967 5.607797 6.339705 6.639383 6.124054 24 C 4.809481 5.543547 5.970518 6.148639 5.720014 25 C 6.041048 6.588673 6.823309 7.024925 6.759408 26 C 7.158745 7.707352 8.051275 8.348515 8.088238 27 C 8.344420 8.780529 8.989932 9.289326 9.132088 28 C 8.571588 8.888137 8.870535 9.091364 9.043244 29 C 7.673156 7.947841 7.781457 7.900318 7.884344 30 C 6.366636 6.747122 6.681249 6.777082 6.654777 31 C 9.926495 10.166021 10.062858 10.287563 10.314728 32 H 5.547880 6.175698 6.866520 6.523696 5.705769 33 H 5.512979 6.113578 6.001890 4.919433 3.920801 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477890 4.395126 4.393095 3.715365 2.709105 37 H 5.579820 6.384005 7.202891 7.607924 7.135645 38 H 7.262739 7.902339 8.425722 8.775923 8.434517 39 H 9.230204 9.676630 9.956858 10.306505 10.140670 40 H 8.130256 8.300134 7.946795 7.990482 8.072194 41 H 5.773802 6.113681 5.892927 5.864472 5.763636 42 H 4.309107 5.251081 5.278633 4.281494 2.974911 43 H 4.676289 5.872761 6.294032 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093774 4.721073 3.028403 2.508345 1.400613 27 C 7.279641 5.973840 4.409646 3.779563 2.421903 28 C 7.451656 6.309442 5.209117 4.270231 2.794428 29 C 6.492868 5.521982 4.950443 3.765425 2.422061 30 C 5.133200 4.137147 3.768400 2.486312 1.400061 31 C 8.829840 7.727397 6.620205 5.705431 4.229642 32 H 6.295542 7.319432 9.048567 9.453972 10.879274 33 H 5.003069 6.456259 8.792576 8.603282 9.779569 34 H 2.953563 3.063187 4.299883 4.663542 5.987648 35 H 4.923052 5.324872 6.754076 6.299593 6.963253 36 H 1.085130 2.130242 4.480261 3.914098 4.953220 37 H 4.931806 3.482820 1.080097 2.211367 2.943407 38 H 6.288235 4.840316 2.737453 2.738094 2.162743 39 H 8.220312 6.865124 5.070745 4.653155 3.404466 40 H 6.953944 6.157764 5.889760 4.632820 3.404748 41 H 4.484940 3.744548 4.035292 2.679157 2.147676 42 H 2.758847 4.154233 6.485965 6.219222 7.372973 43 H 3.082858 4.119964 6.095541 6.159755 7.451676 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399815 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719905 2.453866 1.435215 2.454162 3.720396 32 H 11.912904 13.228065 13.598485 12.713163 11.340807 33 H 11.050912 12.175531 12.169827 11.034563 9.786456 34 H 6.960835 8.219521 8.620901 7.867427 6.542221 35 H 8.144870 8.962709 8.750724 7.670952 6.703702 36 H 6.255093 7.325342 7.327834 6.258817 4.971150 37 H 2.922574 4.252547 5.282354 5.303568 4.304194 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613421 9.736012 9.783828 8.717451 7.449363 43 H 8.518313 9.747067 10.032139 9.150827 7.832909 31 32 33 34 35 31 C 0.000000 32 H 15.005962 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007321 5.504173 6.080829 0.000000 35 H 9.852611 7.880628 6.996236 4.191200 0.000000 36 H 8.645967 6.865250 4.864253 3.963092 5.178133 37 H 6.621976 9.745321 9.770922 5.004968 7.557725 38 H 4.582941 11.781762 11.257376 6.905434 8.589126 39 H 2.675683 14.045643 13.147803 9.024881 9.916965 40 H 2.676306 13.175012 11.220794 8.448540 7.758089 41 H 4.595894 10.705877 8.914684 6.105151 5.945646 42 H 11.092683 5.195692 2.573309 4.785254 6.272266 43 H 11.397104 4.810903 3.530619 4.753937 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591427 2.279745 0.000000 39 H 8.314083 4.705932 2.453801 0.000000 40 H 6.590654 6.321157 4.956566 4.303187 0.000000 41 H 4.194756 4.776279 4.296264 4.955353 2.475341 42 H 2.491780 7.491348 8.824370 10.690120 8.997697 43 H 3.227610 6.971422 8.518966 10.597345 9.609562 41 42 43 41 H 0.000000 42 H 6.657703 0.000000 43 H 7.235451 1.775805 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): 0.3258605 0.0643691 0.0619615 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 2863.8720928758 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 = 2863.8379449160 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000052 0.000048 -0.000030 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 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2877 1865. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001302 -0.000000204 -0.000000131 2 9 -0.000000154 -0.000001615 0.000000085 3 9 -0.000001199 0.000001223 0.000000082 4 8 0.000000955 0.000000587 -0.000000047 5 1 0.000001182 0.000000724 -0.000000220 6 7 -0.000000005 0.000001753 0.000000232 7 7 0.000000846 0.000001590 -0.000000202 8 7 0.000000387 0.000001781 0.000000276 9 7 0.000000053 -0.000000182 0.000000031 10 7 -0.000000910 -0.000002099 -0.000000037 11 6 0.000000659 0.000001709 -0.000000464 12 6 -0.000000249 0.000002166 -0.000000129 13 6 0.000000326 0.000001592 -0.000000034 14 6 0.000000790 0.000001213 0.000000040 15 6 -0.000000456 -0.000000146 0.000000244 16 6 0.000000034 -0.000000514 -0.000000089 17 6 -0.000000638 -0.000000979 -0.000000044 18 6 -0.000001127 -0.000000771 0.000000115 19 6 -0.000001423 -0.000000408 0.000000245 20 6 -0.000001039 0.000000714 -0.000000100 21 6 -0.000000335 0.000000817 -0.000000153 22 6 0.000000592 -0.000000073 0.000000039 23 6 0.000001239 -0.000000634 -0.000000024 24 6 0.000000451 -0.000000614 -0.000000033 25 6 0.000000260 -0.000000896 -0.000000041 26 6 0.000000649 -0.000001129 -0.000000088 27 6 0.000000395 -0.000001794 -0.000000216 28 6 -0.000000396 -0.000001477 0.000000043 29 6 -0.000000797 -0.000001078 -0.000000123 30 6 -0.000000539 -0.000000864 0.000000035 31 6 -0.000000975 -0.000001349 0.000000542 32 1 0.000000991 0.000001432 -0.000000125 33 1 -0.000000702 0.000002373 0.000000068 34 1 0.000000564 -0.000000714 -0.000000021 35 1 -0.000001689 -0.000001337 0.000000151 36 1 -0.000000478 0.000001002 0.000000104 37 1 0.000001654 -0.000001074 -0.000000160 38 1 0.000001175 -0.000001282 -0.000000119 39 1 0.000000653 -0.000001777 0.000000000 40 1 -0.000001482 -0.000000971 0.000000192 41 1 -0.000000940 -0.000000547 0.000000105 42 1 -0.000000291 0.000001888 0.000000037 43 1 0.000000664 0.000001966 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 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 0.000000416 RMS 0.000000081 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= -1.32D-11 DEPred=-4.79D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.86246067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52949 0.47051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 -0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 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0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 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 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.977577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726928 5.241227 7.313454 2 9 0 -1.081507 8.017185 3.886903 3 9 0 3.942223 9.708334 4.065601 4 8 0 3.113874 5.632786 4.849592 5 1 0 3.282231 5.418404 3.910332 6 7 0 5.206599 7.486685 0.927443 7 7 0 4.349708 6.049017 2.434257 8 7 0 4.957412 7.084178 3.062052 9 7 0 2.067096 7.504719 8.473852 10 7 0 -0.540269 9.410983 15.373979 11 6 0 4.523250 6.339397 1.157382 12 6 0 5.457247 7.928546 2.149201 13 6 0 4.960819 7.154164 4.513302 14 6 0 3.562568 6.916586 5.053938 15 6 0 2.450201 8.030543 4.955523 16 6 0 1.092329 7.559630 4.617169 17 6 0 0.152963 8.435582 4.211304 18 6 0 0.395509 9.854171 4.353801 19 6 0 1.685212 10.264601 4.333240 20 6 0 2.693359 9.394643 4.472602 21 6 0 3.119376 7.537982 6.306971 22 6 0 2.338092 6.871792 7.369179 23 6 0 1.066694 5.465531 8.879424 24 6 0 1.345886 6.720253 9.346060 25 6 0 0.942434 7.281841 10.649986 26 6 0 0.409276 6.470506 11.659538 27 6 0 0.024195 7.012949 12.874879 28 6 0 0.174671 8.386436 13.099321 29 6 0 0.712847 9.206870 12.101858 30 6 0 1.092318 8.653141 10.889236 31 6 0 -0.220629 8.953026 14.357318 32 1 0 4.143925 5.700304 0.373421 33 1 0 5.982933 8.833416 2.414334 34 1 0 0.856071 6.508059 4.713154 35 1 0 -0.443281 10.491853 4.628109 36 1 0 3.765227 8.310262 6.711899 37 1 0 0.508582 4.673559 9.356815 38 1 0 0.301080 5.402514 11.506873 39 1 0 -0.386315 6.377532 13.651159 40 1 0 0.830044 10.270089 12.277884 41 1 0 1.509456 9.282300 10.112247 42 1 0 5.360584 8.120260 4.807243 43 1 0 5.603782 6.364142 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228241 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745878 5.079018 4.343178 0.978015 0.000000 6 N 7.611263 6.969944 4.047519 4.816606 4.108357 7 N 5.598041 5.956674 4.027149 2.744882 1.927687 8 N 5.648621 6.165990 2.987292 2.949656 2.510102 9 N 2.566249 5.587166 5.273015 4.211310 5.162846 10 N 9.354095 11.583977 12.168013 11.763938 12.726641 11 C 6.850009 6.455894 4.488326 4.014730 3.157070 12 C 6.914223 6.766297 3.022504 4.249003 3.759400 13 C 4.685961 6.135706 2.785992 2.416379 2.488793 14 C 3.358842 4.913322 2.985767 1.375218 1.905511 15 C 3.723338 3.689864 2.415175 2.490164 2.933934 16 C 3.612154 2.338420 3.611517 2.802390 3.143269 17 C 4.722775 1.343208 3.999952 4.126750 4.357323 18 C 5.640166 2.402934 3.561391 5.045335 5.310919 19 C 5.841036 3.592330 2.339906 4.874566 5.120053 20 C 5.123993 4.060794 1.350449 3.804014 4.058743 21 C 2.868275 4.871733 3.226646 2.398699 3.203594 22 C 1.742231 5.013166 4.640347 2.912952 3.868767 23 C 1.714200 6.004245 7.031567 4.523103 5.440837 24 C 2.542478 6.113645 6.599457 4.952432 5.915351 25 C 3.988982 7.097630 7.631561 6.409298 7.373601 26 C 4.704868 8.064025 8.979595 7.375093 8.331326 27 C 6.080110 9.111244 10.010965 8.709546 9.670599 28 C 6.765951 9.304997 9.876738 9.180388 10.144144 29 C 6.299484 8.492381 8.675353 8.434119 9.383779 30 C 4.982981 7.359526 7.469764 7.048867 7.997772 31 C 8.196734 10.547345 11.127410 10.608475 11.571651 32 H 7.363198 6.709518 5.453181 4.593655 3.651263 33 H 7.417465 7.262301 2.767068 4.940244 4.603705 34 H 3.020732 2.591208 4.492818 2.425365 2.778152 35 H 6.284103 2.660959 4.490318 6.026021 6.335182 36 H 3.733030 5.617592 2.998137 3.325857 4.055232 37 H 2.445800 6.605161 8.070675 5.293649 6.157281 38 H 4.432134 8.173860 9.336515 7.230782 8.160573 39 H 6.776687 9.925343 11.032379 9.501239 10.452840 40 H 7.123160 8.895963 8.800159 9.049860 9.978376 41 H 4.920448 6.860650 6.531599 6.602169 7.519054 42 H 5.270046 6.508317 2.254719 3.352167 3.524773 43 H 4.698037 6.962088 3.828315 2.595780 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618617 6.149663 0.000000 10 N 15.666263 14.235557 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805216 15.400828 12 C 1.323162 2.200120 1.340183 7.188460 14.596663 13 C 3.609621 2.432537 1.452941 4.917568 12.381821 14 C 4.478371 2.869668 2.437475 3.778644 11.382378 15 C 4.911104 3.727111 3.281302 3.577974 10.926699 16 C 5.526900 4.202092 4.193246 3.978340 11.036387 17 C 6.101097 5.144537 5.121504 4.764423 11.226633 18 C 6.363294 5.813737 5.491123 5.028812 11.068713 19 C 5.631735 5.336368 4.736908 4.990736 11.295102 20 C 4.746033 4.253417 3.529000 4.469231 11.370868 21 C 5.770481 4.327661 3.756836 2.409101 9.955489 22 C 7.078303 5.392310 5.045521 1.301667 8.877459 23 C 9.190097 7.256639 7.183280 2.307289 7.767121 24 C 9.293311 7.566143 7.257018 1.377054 6.865378 25 C 10.618517 8.979286 8.586959 2.459695 5.389597 26 C 11.799356 10.040442 9.745712 3.737186 4.831677 27 C 13.031614 11.342214 10.983318 4.876917 3.509229 28 C 13.201684 11.689228 11.194519 5.074806 2.595170 29 C 12.166363 10.800986 10.209811 4.230099 3.509806 30 C 10.840906 9.427551 8.869352 2.846603 4.832451 31 C 14.559069 13.095061 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554888 16.147060 33 H 2.151098 3.228110 2.128630 7.336005 14.520267 34 H 5.849480 4.196379 4.458593 4.074649 11.136872 35 H 7.392368 6.893803 6.575125 5.478567 10.800528 36 H 6.017953 4.873712 4.030629 2.576243 9.735528 37 H 10.051833 8.035418 8.076337 3.350232 7.729782 38 H 11.846190 9.955988 9.788994 4.091123 5.632956 39 H 13.942878 12.180177 11.882085 5.839031 3.491938 40 H 12.479346 11.273973 10.588520 4.862944 3.493083 41 H 10.062491 8.801856 8.150177 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171357 43 H 4.155955 2.792341 2.085203 5.149375 12.511792 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054529 3.612668 1.517839 0.000000 15 C 4.645792 4.114386 2.695700 1.577323 0.000000 16 C 5.022979 5.027870 3.891067 2.589663 1.476503 17 C 5.728860 5.713561 4.984848 3.826590 2.448515 18 C 6.293566 5.847177 5.306366 4.376055 2.812374 19 C 5.792043 4.945243 4.520712 3.905519 2.442019 20 C 4.865564 3.897013 3.187911 2.689655 1.467348 21 C 5.470443 4.785942 2.599130 1.467190 1.586450 22 C 6.606420 6.172035 3.887732 2.619482 2.679739 23 C 8.505372 8.404719 6.089229 4.792629 4.887778 24 C 8.791766 8.376039 6.050749 4.834722 4.713086 25 C 10.189209 9.647026 7.336389 6.189852 5.938082 26 C 11.279950 10.865284 8.500154 7.333225 7.179339 27 C 12.569603 12.058049 9.711136 8.584666 8.344890 28 C 12.872856 12.166363 9.906837 8.852485 8.463222 29 C 11.938305 11.099496 8.935605 7.939741 7.447969 30 C 10.575145 9.796216 7.606889 6.570271 6.118858 31 C 14.267927 13.502813 11.268893 10.247563 9.817232 32 H 1.080241 3.137399 4.463142 4.870786 5.412427 33 H 3.151307 1.079551 2.875808 4.062008 4.425205 34 H 5.110789 5.455498 4.160090 2.758289 2.217646 35 H 7.345424 6.894328 6.352766 5.386157 3.812805 36 H 5.942354 4.881276 2.756779 2.175371 2.211875 37 H 9.280263 9.329198 7.031034 5.733477 5.866054 38 H 11.216792 10.978748 8.584374 7.387157 7.378715 39 H 13.423850 12.994149 10.615810 9.476100 9.294748 40 H 12.359437 11.379106 9.330649 8.420099 7.826713 41 H 9.896123 8.990428 6.912962 5.949652 5.389220 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904361 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658810 2.644540 22 C 3.098161 4.146372 4.664838 4.599383 3.857609 23 C 4.748970 5.607802 6.339709 6.639384 6.124055 24 C 4.809496 5.543567 5.970537 6.148651 5.720021 25 C 6.041069 6.588703 6.823339 7.024945 6.759419 26 C 7.158751 7.707361 8.051284 8.348521 8.088243 27 C 8.344431 8.780546 8.989949 9.289339 9.132095 28 C 8.571616 8.888179 8.870577 9.091392 9.043260 29 C 7.673198 7.947905 7.781522 7.900361 7.884366 30 C 6.366678 6.747184 6.681312 6.777124 6.654799 31 C 9.926525 10.166067 10.062904 10.287594 10.314745 32 H 5.547858 6.175667 6.866488 6.523667 5.705748 33 H 5.512987 6.113585 6.001898 4.919441 3.920809 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395127 4.393095 3.715363 2.709103 37 H 5.579821 6.384008 7.202893 7.607924 7.135645 38 H 7.262729 7.902326 8.425710 8.775916 8.434516 39 H 9.230206 9.676634 9.956863 10.306509 10.140674 40 H 8.130309 8.300215 7.946879 7.990538 8.072222 41 H 5.773861 6.113766 5.893014 5.864531 5.763666 42 H 4.309110 5.251084 5.278638 4.281499 2.974916 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794428 29 C 6.492863 5.521980 4.950445 3.765425 2.422061 30 C 5.133195 4.137144 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229643 32 H 6.295536 7.319429 9.048566 9.453970 10.879273 33 H 5.003073 6.456262 8.792579 8.603284 9.779569 34 H 2.953565 3.063194 4.299888 4.663557 5.987669 35 H 4.923053 5.324879 6.754081 6.299614 6.963288 36 H 1.085130 2.130241 4.480261 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162744 39 H 8.220316 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632820 3.404748 41 H 4.484931 3.744544 4.035296 2.679157 2.147676 42 H 2.758849 4.154232 6.485965 6.219219 7.372967 43 H 3.082863 4.119965 6.095542 6.159752 7.451669 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912903 13.228063 13.598485 12.713163 11.340807 33 H 11.050918 12.175535 12.169825 11.034555 9.786449 34 H 6.960840 8.219531 8.620928 7.867467 6.542261 35 H 8.144880 8.962729 8.750775 7.671031 6.703778 36 H 6.255098 7.325344 7.327827 6.258801 4.971132 37 H 2.922570 4.252546 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613425 9.736012 9.783818 8.717430 7.449342 43 H 8.518319 9.747069 10.032128 9.150803 7.832885 31 32 33 34 35 31 C 0.000000 32 H 15.005962 0.000000 33 H 13.458579 4.166973 0.000000 34 H 10.007350 5.504156 6.080837 0.000000 35 H 9.852668 7.880594 6.996244 4.191200 0.000000 36 H 8.645960 6.865245 4.864255 3.963094 5.178133 37 H 6.621980 9.745321 9.770925 5.004971 7.557727 38 H 4.582941 11.781760 11.257389 6.905423 8.589111 39 H 2.675683 14.045641 13.147811 9.024882 9.916970 40 H 2.676306 13.175013 11.220780 8.448591 7.758195 41 H 4.595894 10.705879 8.914671 6.105206 5.945752 42 H 11.092672 5.195692 2.573309 4.785257 6.272271 43 H 11.397091 4.810907 3.530615 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591440 2.279732 0.000000 39 H 8.314089 4.705927 2.453800 0.000000 40 H 6.590630 6.321165 4.956566 4.303187 0.000000 41 H 4.194726 4.776287 4.296265 4.955353 2.475341 42 H 2.491782 7.491347 8.824384 10.690126 8.997668 43 H 3.227618 6.971423 8.518987 10.597354 9.609528 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235414 1.775805 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): 0.3258601 0.0643690 0.0619615 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 2863.8718344707 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 = 2863.8376865137 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000023 -0.000021 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 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2470 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2502 1723. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001309 -0.000000307 -0.000000111 2 9 -0.000000181 -0.000001645 0.000000045 3 9 -0.000001117 0.000001172 0.000000065 4 8 0.000001079 0.000000572 -0.000000123 5 1 0.000001187 0.000000832 -0.000000072 6 7 0.000000006 0.000002006 0.000000092 7 7 0.000000789 0.000001434 -0.000000135 8 7 0.000000407 0.000001783 0.000000059 9 7 0.000000059 -0.000000133 0.000000024 10 7 -0.000000987 -0.000001971 0.000000076 11 6 0.000000716 0.000001666 -0.000000180 12 6 -0.000000223 0.000002098 -0.000000187 13 6 0.000000242 0.000001690 -0.000000055 14 6 0.000000456 0.000000964 0.000000046 15 6 -0.000000236 0.000000094 -0.000000034 16 6 -0.000000019 -0.000000442 -0.000000025 17 6 -0.000000592 -0.000001033 0.000000050 18 6 -0.000001152 -0.000000790 0.000000116 19 6 -0.000001524 -0.000000142 0.000000145 20 6 -0.000001161 0.000000423 0.000000172 21 6 -0.000000093 0.000000688 -0.000000081 22 6 0.000000444 0.000000013 0.000000016 23 6 0.000001226 -0.000000704 -0.000000132 24 6 0.000000509 -0.000000568 -0.000000044 25 6 0.000000189 -0.000000866 -0.000000017 26 6 0.000000637 -0.000001209 -0.000000095 27 6 0.000000332 -0.000001610 -0.000000026 28 6 -0.000000418 -0.000001466 -0.000000000 29 6 -0.000000850 -0.000001025 0.000000007 30 6 -0.000000543 -0.000000846 0.000000067 31 6 -0.000000792 -0.000001649 0.000000243 32 1 0.000001021 0.000001446 -0.000000082 33 1 -0.000000705 0.000002332 0.000000087 34 1 0.000000604 -0.000000644 -0.000000049 35 1 -0.000001660 -0.000001370 0.000000148 36 1 -0.000000461 0.000000926 0.000000068 37 1 0.000001656 -0.000001050 -0.000000164 38 1 0.000001241 -0.000001265 -0.000000089 39 1 0.000000714 -0.000001770 -0.000000035 40 1 -0.000001511 -0.000001019 0.000000153 41 1 -0.000000962 -0.000000537 0.000000095 42 1 -0.000000293 0.000001909 0.000000037 43 1 0.000000657 0.000002014 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 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 0.000000155 RMS 0.000000032 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= -3.18D-11 DEPred=-2.98D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.36000249D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.111443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726931 5.241225 7.313456 2 9 0 -1.081507 8.017182 3.886903 3 9 0 3.942223 9.708332 4.065601 4 8 0 3.113875 5.632785 4.849593 5 1 0 3.282229 5.418405 3.910332 6 7 0 5.206601 7.486688 0.927443 7 7 0 4.349700 6.049023 2.434255 8 7 0 4.957411 7.084179 3.062052 9 7 0 2.067096 7.504718 8.473852 10 7 0 -0.540272 9.410985 15.373977 11 6 0 4.523243 6.339405 1.157380 12 6 0 5.457252 7.928545 2.149202 13 6 0 4.960819 7.154163 4.513302 14 6 0 3.562569 6.916585 5.053939 15 6 0 2.450201 8.030541 4.955524 16 6 0 1.092329 7.559628 4.617170 17 6 0 0.152963 8.435579 4.211304 18 6 0 0.395509 9.854169 4.353800 19 6 0 1.685212 10.264599 4.333239 20 6 0 2.693359 9.394642 4.472602 21 6 0 3.119377 7.537981 6.306972 22 6 0 2.338094 6.871791 7.369179 23 6 0 1.066697 5.465530 8.879426 24 6 0 1.345887 6.720252 9.346061 25 6 0 0.942435 7.281841 10.649986 26 6 0 0.409275 6.470507 11.659538 27 6 0 0.024193 7.012950 12.874878 28 6 0 0.174670 8.386437 13.099320 29 6 0 0.712847 9.206871 12.101857 30 6 0 1.092319 8.653141 10.889236 31 6 0 -0.220631 8.953028 14.357317 32 1 0 4.143913 5.700315 0.373419 33 1 0 5.982944 8.833411 2.414336 34 1 0 0.856071 6.508057 4.713155 35 1 0 -0.443281 10.491850 4.628107 36 1 0 3.765228 8.310262 6.711899 37 1 0 0.508586 4.673557 9.356818 38 1 0 0.301078 5.402515 11.506873 39 1 0 -0.386318 6.377534 13.651158 40 1 0 0.830045 10.270090 12.277883 41 1 0 1.509459 9.282299 10.112247 42 1 0 5.360585 8.120259 4.807243 43 1 0 5.603783 6.364140 4.909162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745878 5.079014 4.343176 0.978015 0.000000 6 N 7.611266 6.969945 4.047517 4.816608 4.108360 7 N 5.598041 5.956664 4.027141 2.744882 1.927687 8 N 5.648621 6.165988 2.987290 2.949657 2.510103 9 N 2.566249 5.587166 5.273015 4.211310 5.162845 10 N 9.354096 11.583976 12.168013 11.763938 12.726641 11 C 6.850010 6.455886 4.488319 4.014732 3.157072 12 C 6.914225 6.766301 3.022506 4.249005 3.759403 13 C 4.685961 6.135705 2.785992 2.416379 2.488794 14 C 3.358842 4.913321 2.985766 1.375218 1.905511 15 C 3.723339 3.689863 2.415175 2.490164 2.933931 16 C 3.612156 2.338420 3.611517 2.802390 3.143265 17 C 4.722777 1.343208 3.999953 4.126750 4.357319 18 C 5.640168 2.402934 3.561391 5.045335 5.310915 19 C 5.841037 3.592330 2.339906 4.874566 5.120050 20 C 5.123993 4.060794 1.350449 3.804014 4.058741 21 C 2.868275 4.871733 3.226645 2.398699 3.203593 22 C 1.742231 5.013166 4.640347 2.912952 3.868766 23 C 1.714200 6.004247 7.031567 4.523103 5.440836 24 C 2.542478 6.113646 6.599457 4.952432 5.915351 25 C 3.988982 7.097630 7.631560 6.409298 7.373600 26 C 4.704868 8.064024 8.979594 7.375093 8.331326 27 C 6.080110 9.111243 10.010964 8.709546 9.670598 28 C 6.765951 9.304996 9.876737 9.180388 10.144143 29 C 6.299484 8.492381 8.675352 8.434119 9.383778 30 C 4.982982 7.359527 7.469764 7.048867 7.997771 31 C 8.196734 10.547344 11.127409 10.608475 11.571650 32 H 7.363198 6.709505 5.453172 4.593656 3.651264 33 H 7.417467 7.262311 2.767076 4.940247 4.603709 34 H 3.020733 2.591208 4.492819 2.425365 2.778149 35 H 6.284106 2.660958 4.490318 6.026021 6.335178 36 H 3.733029 5.617592 2.998136 3.325857 4.055232 37 H 2.445800 6.605163 8.070675 5.293649 6.157280 38 H 4.432134 8.173858 9.336515 7.230783 8.160573 39 H 6.776687 9.925341 11.032379 9.501239 10.452840 40 H 7.123161 8.895963 8.800159 9.049860 9.978375 41 H 4.920448 6.860651 6.531598 6.602169 7.519053 42 H 5.270045 6.508318 2.254720 3.352167 3.524774 43 H 4.698036 6.962087 3.828315 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618615 6.149663 0.000000 10 N 15.666263 14.235555 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596664 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478372 2.869665 2.437475 3.778644 11.382378 15 C 4.911104 3.727104 3.281301 3.577973 10.926698 16 C 5.526901 4.202084 4.193245 3.978339 11.036386 17 C 6.101098 5.144527 5.121502 4.764423 11.226632 18 C 6.363292 5.813726 5.491120 5.028812 11.068713 19 C 5.631733 5.336358 4.736906 4.990737 11.295102 20 C 4.746032 4.253409 3.528997 4.469231 11.370867 21 C 5.770482 4.327658 3.756836 2.409102 9.955489 22 C 7.078304 5.392308 5.045521 1.301667 8.877459 23 C 9.190098 7.256638 7.183281 2.307289 7.767121 24 C 9.293312 7.566141 7.257018 1.377054 6.865378 25 C 10.618518 8.979284 8.586959 2.459695 5.389598 26 C 11.799357 10.040441 9.745713 3.737186 4.831678 27 C 13.031615 11.342212 10.983318 4.876917 3.509229 28 C 13.201684 11.689225 11.194519 5.074806 2.595170 29 C 12.166362 10.800983 10.209810 4.230099 3.509806 30 C 10.840906 9.427548 8.869352 2.846603 4.832451 31 C 14.559069 13.095059 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147056 33 H 2.151098 3.228110 2.128630 7.336009 14.520270 34 H 5.849482 4.196372 4.458593 4.074648 11.136871 35 H 7.392366 6.893792 6.575122 5.478568 10.800528 36 H 6.017953 4.873710 4.030629 2.576243 9.735528 37 H 10.051835 8.035417 8.076337 3.350232 7.729782 38 H 11.846192 9.955988 9.788996 4.091124 5.632957 39 H 13.942879 12.180177 11.882086 5.839031 3.491939 40 H 12.479345 11.273969 10.588519 4.862944 3.493083 41 H 10.062490 8.801853 8.150176 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966888 12.171358 43 H 4.155954 2.792344 2.085203 5.149377 12.511795 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054529 3.612670 1.517839 0.000000 15 C 4.645788 4.114389 2.695700 1.577323 0.000000 16 C 5.022974 5.027874 3.891067 2.589663 1.476503 17 C 5.728852 5.713566 4.984848 3.826590 2.448515 18 C 6.293557 5.847180 5.306366 4.376055 2.812374 19 C 5.792034 4.945245 4.520712 3.905519 2.442020 20 C 4.865557 3.897016 3.187911 2.689655 1.467348 21 C 5.470441 4.785943 2.599130 1.467190 1.586450 22 C 6.606419 6.172037 3.887732 2.619482 2.679739 23 C 8.505372 8.404721 6.089229 4.792629 4.887778 24 C 8.791765 8.376041 6.050749 4.834722 4.713086 25 C 10.189208 9.647027 7.336389 6.189852 5.938082 26 C 11.279949 10.865287 8.500155 7.333226 7.179338 27 C 12.569602 12.058051 9.711137 8.584666 8.344890 28 C 12.872854 12.166365 9.906838 8.852485 8.463222 29 C 11.938302 11.099498 8.935606 7.939741 7.447968 30 C 10.575143 9.796218 7.606889 6.570271 6.118858 31 C 14.267926 13.502814 11.268894 10.247563 9.817232 32 H 1.080241 3.137399 4.463142 4.870784 5.412421 33 H 3.151307 1.079551 2.875808 4.062012 4.425213 34 H 5.110786 5.455503 4.160090 2.758289 2.217646 35 H 7.345415 6.894331 6.352766 5.386157 3.812805 36 H 5.942352 4.881277 2.756779 2.175371 2.211875 37 H 9.280264 9.329200 7.031033 5.733476 5.866055 38 H 11.216793 10.978751 8.584375 7.387157 7.378714 39 H 13.423850 12.994151 10.615811 9.476100 9.294748 40 H 12.359433 11.379106 9.330649 8.420098 7.826713 41 H 9.896119 8.990429 6.912962 5.949652 5.389220 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904363 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658810 2.644540 22 C 3.098161 4.146373 4.664839 4.599384 3.857610 23 C 4.748971 5.607804 6.339711 6.639385 6.124055 24 C 4.809496 5.543568 5.970538 6.148652 5.720021 25 C 6.041068 6.588703 6.823339 7.024945 6.759419 26 C 7.158750 7.707360 8.051284 8.348521 8.088242 27 C 8.344430 8.780545 8.989949 9.289338 9.132095 28 C 8.571615 8.888179 8.870577 9.091392 9.043260 29 C 7.673197 7.947905 7.781522 7.900361 7.884366 30 C 6.366678 6.747185 6.681313 6.777125 6.654799 31 C 9.926524 10.166066 10.062903 10.287594 10.314744 32 H 5.547849 6.175655 6.866474 6.523655 5.705739 33 H 5.512995 6.113595 6.001908 4.919450 3.920818 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395127 4.393095 3.715363 2.709103 37 H 5.579822 6.384010 7.202896 7.607926 7.135645 38 H 7.262728 7.902325 8.425710 8.775916 8.434516 39 H 9.230205 9.676633 9.956863 10.306509 10.140673 40 H 8.130309 8.300215 7.946880 7.990539 8.072222 41 H 5.773861 6.113767 5.893016 5.864532 5.763666 42 H 4.309111 5.251085 5.278639 4.281500 2.974917 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950445 3.765425 2.422061 30 C 5.133195 4.137144 3.768403 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295534 7.319427 9.048566 9.453969 10.879271 33 H 5.003076 6.456265 8.792582 8.603287 9.779573 34 H 2.953565 3.063194 4.299888 4.663556 5.987668 35 H 4.923054 5.324880 6.754083 6.299616 6.963289 36 H 1.085130 2.130241 4.480261 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840321 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632820 3.404748 41 H 4.484931 3.744544 4.035297 2.679157 2.147676 42 H 2.758849 4.154232 6.485964 6.219218 7.372967 43 H 3.082864 4.119966 6.095542 6.159753 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912901 13.228061 13.598482 12.713159 11.340804 33 H 11.050922 12.175539 12.169828 11.034558 9.786452 34 H 6.960839 8.219529 8.620927 7.867466 6.542261 35 H 8.144880 8.962729 8.750776 7.671033 6.703779 36 H 6.255098 7.325344 7.327827 6.258800 4.971132 37 H 2.922570 4.252546 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613426 9.736013 9.783818 8.717430 7.449342 43 H 8.518322 9.747072 10.032130 9.150805 7.832887 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007348 5.504150 6.080845 0.000000 35 H 9.852668 7.880580 6.996255 4.191200 0.000000 36 H 8.645960 6.865243 4.864257 3.963094 5.178134 37 H 6.621980 9.745322 9.770928 5.004971 7.557730 38 H 4.582941 11.781760 11.257392 6.905421 8.589111 39 H 2.675684 14.045640 13.147814 9.024880 9.916970 40 H 2.676306 13.175008 11.220783 8.448590 7.758196 41 H 4.595894 10.705874 8.914674 6.105205 5.945755 42 H 11.092672 5.195692 2.573310 4.785258 6.272272 43 H 11.397094 4.810910 3.530612 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591441 2.279732 0.000000 39 H 8.314090 4.705927 2.453800 0.000000 40 H 6.590630 6.321166 4.956566 4.303187 0.000000 41 H 4.194725 4.776287 4.296264 4.955353 2.475341 42 H 2.491782 7.491346 8.824385 10.690127 8.997668 43 H 3.227620 6.971423 8.518989 10.597357 9.609530 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235415 1.775805 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): 0.3258602 0.0643690 0.0619615 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 2863.8719115719 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 = 2863.8377636108 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000006 -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 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000288 -0.000000123 2 9 -0.000000215 -0.000001646 0.000000048 3 9 -0.000001148 0.000001156 0.000000068 4 8 0.000001057 0.000000591 -0.000000116 5 1 0.000001191 0.000000806 -0.000000094 6 7 -0.000000028 0.000002027 0.000000045 7 7 0.000000934 0.000001388 -0.000000133 8 7 0.000000385 0.000001803 0.000000059 9 7 0.000000104 -0.000000147 0.000000054 10 7 -0.000000973 -0.000001979 0.000000080 11 6 0.000000756 0.000001610 -0.000000147 12 6 -0.000000349 0.000002139 -0.000000128 13 6 0.000000223 0.000001699 -0.000000045 14 6 0.000000457 0.000000983 0.000000023 15 6 -0.000000264 0.000000118 -0.000000011 16 6 -0.000000006 -0.000000450 -0.000000018 17 6 -0.000000542 -0.000001036 0.000000035 18 6 -0.000001243 -0.000000795 0.000000104 19 6 -0.000001489 -0.000000157 0.000000150 20 6 -0.000001088 0.000000424 0.000000163 21 6 -0.000000075 0.000000641 -0.000000037 22 6 0.000000430 0.000000037 -0.000000029 23 6 0.000001193 -0.000000698 -0.000000121 24 6 0.000000495 -0.000000571 -0.000000054 25 6 0.000000185 -0.000000867 -0.000000013 26 6 0.000000660 -0.000001216 -0.000000076 27 6 0.000000347 -0.000001615 -0.000000024 28 6 -0.000000408 -0.000001469 -0.000000014 29 6 -0.000000862 -0.000001018 0.000000014 30 6 -0.000000580 -0.000000844 0.000000051 31 6 -0.000000800 -0.000001641 0.000000230 32 1 0.000001056 0.000001427 -0.000000095 33 1 -0.000000736 0.000002362 0.000000077 34 1 0.000000608 -0.000000624 -0.000000059 35 1 -0.000001648 -0.000001362 0.000000169 36 1 -0.000000444 0.000000930 0.000000049 37 1 0.000001654 -0.000001050 -0.000000163 38 1 0.000001232 -0.000001265 -0.000000096 39 1 0.000000704 -0.000001769 -0.000000040 40 1 -0.000001493 -0.000001023 0.000000160 41 1 -0.000000952 -0.000000534 0.000000099 42 1 -0.000000297 0.000001902 0.000000030 43 1 0.000000662 0.000002021 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 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 0.000000205 RMS 0.000000043 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= 4.55D-13 DEPred=-1.11D-12 R=-4.09D-01 Trust test=-4.09D-01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.73925992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73294 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16544 -0.00000 0.00000 0.00000 0.00000 2.16544 A28 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10729 0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 -0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 -0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 -0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 0.00000 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0.00000 3.12302 D5 -0.84908 0.00000 0.00000 0.00002 0.00002 -0.84906 D6 1.67929 -0.00000 0.00000 0.00002 0.00002 1.67931 D7 2.90133 -0.00000 0.00000 0.00002 0.00002 2.90135 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 -0.00000 -0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 0.00000 0.00000 -0.00001 -0.00001 3.11780 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 0.00000 0.00000 3.13556 D18 -3.11956 -0.00000 0.00000 0.00001 0.00001 -3.11955 D19 0.02015 -0.00000 0.00000 0.00001 0.00001 0.02016 D20 -0.84153 -0.00000 0.00000 -0.00003 -0.00003 -0.84156 D21 -2.99562 -0.00000 0.00000 -0.00003 -0.00003 -2.99565 D22 1.21467 -0.00000 0.00000 -0.00003 -0.00003 1.21464 D23 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-2.58363 D41 2.44275 -0.00000 0.00000 -0.00000 -0.00000 2.44275 D42 -0.10820 -0.00000 0.00000 -0.00001 -0.00001 -0.10820 D43 0.08113 0.00000 0.00000 0.00000 0.00000 0.08114 D44 2.67808 -0.00000 0.00000 0.00000 0.00000 2.67809 D45 -2.39961 -0.00000 0.00000 0.00000 0.00000 -2.39961 D46 0.19734 -0.00000 0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 0.00000 -0.00001 -0.00001 -2.87531 D48 0.28264 0.00000 0.00000 -0.00001 -0.00001 0.28263 D49 -0.25418 0.00000 0.00000 -0.00000 -0.00000 -0.25419 D50 2.90376 0.00000 0.00000 -0.00000 -0.00000 2.90375 D51 2.30954 -0.00000 0.00000 -0.00001 -0.00001 2.30953 D52 -0.81571 -0.00000 0.00000 -0.00001 -0.00001 -0.81571 D53 0.02082 0.00000 0.00000 0.00001 0.00001 0.02083 D54 3.06522 0.00000 0.00000 0.00001 0.00001 3.06522 D55 -2.55057 0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 0.00000 0.00000 0.00000 0.00000 0.49383 D57 1.17528 -0.00000 0.00000 0.00000 0.00000 1.17528 D58 -2.06351 -0.00000 0.00000 0.00001 0.00001 -2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23612 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 -0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 0.00000 0.00000 0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 -0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05160 -0.00000 0.00000 -0.00002 -0.00002 -0.05162 D76 3.07314 -0.00000 0.00000 -0.00002 -0.00002 3.07312 D77 1.28489 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000130 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.930969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726896 5.241243 7.313441 2 9 0 -1.081508 8.017177 3.886865 3 9 0 3.942215 9.708342 4.065600 4 8 0 3.113874 5.632792 4.849597 5 1 0 3.282248 5.418400 3.910341 6 7 0 5.206598 7.486678 0.927452 7 7 0 4.349751 6.048992 2.434274 8 7 0 4.957421 7.084176 3.062063 9 7 0 2.067086 7.504725 8.473851 10 7 0 -0.540225 9.410965 15.374005 11 6 0 4.523285 6.339369 1.157397 12 6 0 5.457229 7.928555 2.149207 13 6 0 4.960817 7.154174 4.513313 14 6 0 3.562564 6.916594 5.053940 15 6 0 2.450192 8.030546 4.955512 16 6 0 1.092325 7.559628 4.617146 17 6 0 0.152958 8.435578 4.211276 18 6 0 0.395499 9.854168 4.353777 19 6 0 1.685200 10.264601 4.333226 20 6 0 2.693349 9.394647 4.472592 21 6 0 3.119359 7.537993 6.306968 22 6 0 2.338074 6.871802 7.369173 23 6 0 1.066666 5.465543 8.879413 24 6 0 1.345872 6.720259 9.346056 25 6 0 0.942432 7.281843 10.649988 26 6 0 0.409263 6.470508 11.659535 27 6 0 0.024194 7.012945 12.874881 28 6 0 0.174692 8.386428 13.099335 29 6 0 0.712877 9.206863 12.101877 30 6 0 1.092337 8.653139 10.889250 31 6 0 -0.220596 8.953013 14.357338 32 1 0 4.143982 5.700259 0.373440 33 1 0 5.982886 8.833444 2.414335 34 1 0 0.856069 6.508056 4.713126 35 1 0 -0.443295 10.491846 4.628082 36 1 0 3.765203 8.310278 6.711897 37 1 0 0.508551 4.673573 9.356802 38 1 0 0.301050 5.402519 11.506860 39 1 0 -0.386323 6.377528 13.651157 40 1 0 0.830091 10.270079 12.277912 41 1 0 1.509482 9.282298 10.112265 42 1 0 5.360576 8.120274 4.807249 43 1 0 5.603781 6.364158 4.909185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228228 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854391 4.920709 4.232128 0.000000 5 H 3.745877 5.079031 4.343185 0.978015 0.000000 6 N 7.611252 6.969924 4.047521 4.816597 4.108348 7 N 5.598044 5.956706 4.027177 2.744886 1.927688 8 N 5.648621 6.165992 2.987302 2.949654 2.510098 9 N 2.566248 5.587190 5.273018 4.211308 5.162847 10 N 9.354096 11.584041 12.168021 11.763937 12.726644 11 C 6.850004 6.455908 4.488348 4.014727 3.157065 12 C 6.914214 6.766269 3.022494 4.248993 3.759390 13 C 4.685966 6.135707 2.785995 2.416379 2.488791 14 C 3.358843 4.913323 2.985767 1.375219 1.905513 15 C 3.723332 3.689863 2.415176 2.490163 2.933940 16 C 3.612145 2.338420 3.611516 2.802390 3.143278 17 C 4.722762 1.343208 3.999952 4.126752 4.357336 18 C 5.640151 2.402934 3.561391 5.045335 5.310931 19 C 5.841023 3.592329 2.339906 4.874567 5.120064 20 C 5.123985 4.060794 1.350449 3.804015 4.058752 21 C 2.868275 4.871734 3.226645 2.398698 3.203596 22 C 1.742231 5.013172 4.640347 2.912950 3.868767 23 C 1.714200 6.004250 7.031566 4.523102 5.440836 24 C 2.542478 6.113668 6.599459 4.952430 5.915352 25 C 3.988982 7.097667 7.631564 6.409296 7.373602 26 C 4.704867 8.064055 8.979597 7.375089 8.331325 27 C 6.080110 9.111284 10.010968 8.709543 9.670598 28 C 6.765951 9.305051 9.876743 9.180386 10.144146 29 C 6.299484 8.492443 8.675359 8.434118 9.383783 30 C 4.982982 7.359581 7.469770 7.048867 7.997775 31 C 8.196734 10.547406 11.127416 10.608474 11.571653 32 H 7.363194 6.709547 5.453209 4.593653 3.651260 33 H 7.417453 7.262252 2.767032 4.940233 4.603694 34 H 3.020727 2.591208 4.492818 2.425364 2.778157 35 H 6.284084 2.660959 4.490318 6.026021 6.335193 36 H 3.733032 5.617590 2.998133 3.325857 4.055233 37 H 2.445800 6.605163 8.070673 5.293648 6.157280 38 H 4.432133 8.173875 9.336517 7.230779 8.160569 39 H 6.776686 9.925378 11.032383 9.501236 10.452838 40 H 7.123161 8.896035 8.800167 9.049860 9.978382 41 H 4.920448 6.860712 6.531605 6.602170 7.519060 42 H 5.270052 6.508316 2.254718 3.352168 3.524771 43 H 4.698045 6.962091 3.828316 2.595782 2.698456 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354618 0.000000 9 N 8.173432 6.618626 6.149662 0.000000 10 N 15.666261 14.235567 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805221 15.400837 12 C 1.323162 2.200120 1.340183 7.188451 14.596653 13 C 3.609621 2.432536 1.452941 4.917563 12.381809 14 C 4.478364 2.869677 2.437475 3.778643 11.382377 15 C 4.911093 3.727133 3.281305 3.577984 10.926717 16 C 5.526881 4.202116 4.193246 3.978360 11.036425 17 C 6.101081 5.144570 5.121508 4.764443 11.226683 18 C 6.363284 5.813774 5.491130 5.028826 11.068759 19 C 5.631731 5.336404 4.736917 4.990745 11.295132 20 C 4.746029 4.253448 3.529007 4.469237 11.370887 21 C 5.770476 4.327672 3.756838 2.409101 9.955488 22 C 7.078296 5.392318 5.045520 1.301668 8.877460 23 C 9.190087 7.256643 7.183280 2.307289 7.767122 24 C 9.293304 7.566150 7.257017 1.377054 6.865379 25 C 10.618511 8.979293 8.586956 2.459695 5.389598 26 C 11.799348 10.040446 9.745709 3.737187 4.831678 27 C 13.031607 11.342219 10.983315 4.876917 3.509229 28 C 13.201680 11.689236 11.194516 5.074806 2.595170 29 C 12.166361 10.800998 10.209809 4.230098 3.509807 30 C 10.840904 9.427563 8.869350 2.846602 4.832451 31 C 14.559067 13.095070 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554896 16.147077 33 H 2.151098 3.228110 2.128630 7.335988 14.520247 34 H 5.849455 4.196394 4.458589 4.074673 11.136914 35 H 7.392360 6.893840 6.575132 5.478581 10.800582 36 H 6.017951 4.873722 4.030632 2.576237 9.735519 37 H 10.051823 8.035421 8.076335 3.350232 7.729783 38 H 11.846180 9.955989 9.788991 4.091124 5.632956 39 H 13.942871 12.180180 11.882082 5.839031 3.491938 40 H 12.479346 11.273987 10.588517 4.862944 3.493083 41 H 10.062490 8.801872 8.150176 2.480946 5.648341 42 H 3.934206 3.308019 2.069228 4.966885 12.171346 43 H 4.155960 2.792330 2.085202 5.149364 12.511766 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054531 3.612658 1.517839 0.000000 15 C 4.645801 4.114367 2.695701 1.577322 0.000000 16 C 5.022986 5.027845 3.891068 2.589664 1.476503 17 C 5.728876 5.713536 4.984850 3.826591 2.448514 18 C 6.293590 5.847156 5.306368 4.376056 2.812374 19 C 5.792069 4.945225 4.520713 3.905518 2.442019 20 C 4.865584 3.896996 3.187913 2.689655 1.467348 21 C 5.470447 4.785933 2.599131 1.467190 1.586450 22 C 6.606421 6.172026 3.887731 2.619482 2.679742 23 C 8.505370 8.404710 6.089229 4.792629 4.887779 24 C 8.791768 8.376030 6.050745 4.834722 4.713094 25 C 10.189213 9.647016 7.336382 6.189851 5.938094 26 C 11.279950 10.865275 8.500149 7.333224 7.179348 27 C 12.569605 12.058039 9.711128 8.584665 8.344902 28 C 12.872863 12.166353 9.906827 8.852484 8.463239 29 C 11.938316 11.099486 8.935594 7.939740 7.447988 30 C 10.575155 9.796206 7.606879 6.570270 6.118876 31 C 14.267936 13.502803 11.268882 10.247562 9.817250 32 H 1.080241 3.137399 4.463142 4.870790 5.412443 33 H 3.151307 1.079551 2.875809 4.061993 4.425173 34 H 5.110787 5.455472 4.160090 2.758291 2.217646 35 H 7.345450 6.894307 6.352767 5.386157 3.812805 36 H 5.942360 4.881271 2.756781 2.175371 2.211875 37 H 9.280259 9.329188 7.031035 5.733477 5.866054 38 H 11.216789 10.978739 8.584371 7.387156 7.378719 39 H 13.423850 12.994139 10.615804 9.476098 9.294758 40 H 12.359451 11.379095 9.330636 8.420098 7.826735 41 H 9.896136 8.990418 6.912951 5.949651 5.389242 42 H 4.146577 2.666700 1.086073 2.177740 2.915539 43 H 3.904357 3.175893 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741271 4.074190 3.658805 2.644538 22 C 3.098168 4.146376 4.664837 4.599381 3.857609 23 C 4.748975 5.607805 6.339706 6.639379 6.124053 24 C 4.809513 5.543585 5.970548 6.148656 5.720026 25 C 6.041094 6.588732 6.823361 7.024958 6.759428 26 C 7.158770 7.707383 8.051300 8.348531 8.088250 27 C 8.344456 8.780576 8.989973 9.289353 9.132106 28 C 8.571649 8.888221 8.870614 9.091416 9.043275 29 C 7.673236 7.947954 7.781567 7.900390 7.884384 30 C 6.366714 6.747229 6.681351 6.777149 6.654816 31 C 9.926561 10.166113 10.062946 10.287621 10.314762 32 H 5.547875 6.175696 6.866525 6.523706 5.705777 33 H 5.512947 6.113539 6.001851 4.919396 3.920769 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310008 2.181166 1.088784 2.160804 3.326643 36 H 3.477892 4.395124 4.393088 3.715355 2.709098 37 H 5.579824 6.384008 7.202888 7.607918 7.135642 38 H 7.262740 7.902337 8.425716 8.775918 8.434519 39 H 9.230228 9.676660 9.956884 10.306522 10.140682 40 H 8.130353 8.300272 7.946934 7.990575 8.072244 41 H 5.773902 6.113818 5.893062 5.864563 5.763686 42 H 4.309111 5.251084 5.278637 4.281498 2.974915 43 H 4.676289 5.872762 6.294033 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028400 2.508345 1.400614 27 C 7.279643 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765425 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829838 7.727398 6.620208 5.705432 4.229644 32 H 6.295544 7.319433 9.048566 9.453976 10.879282 33 H 5.003056 6.456246 8.792566 8.603268 9.779552 34 H 2.953570 3.063206 4.299899 4.663580 5.987698 35 H 4.923048 5.324876 6.754074 6.299624 6.963312 36 H 1.085130 2.130240 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288242 4.840322 2.737447 2.738095 2.162744 39 H 8.220316 6.865127 5.070743 4.653156 3.404466 40 H 6.953935 6.157761 5.889764 4.632821 3.404748 41 H 4.484929 3.744544 4.035298 2.679158 2.147676 42 H 2.758852 4.154233 6.485967 6.219217 7.372962 43 H 3.082863 4.119962 6.095542 6.159742 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912907 13.228070 13.598499 12.713182 11.340824 33 H 11.050903 12.175519 12.169806 11.034533 9.786428 34 H 6.960864 8.219560 8.620966 7.867509 6.542301 35 H 8.144897 8.962756 8.750818 7.671084 6.703822 36 H 6.255095 7.325339 7.327819 6.258790 4.971121 37 H 2.922569 4.252546 5.282358 5.303575 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157528 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613422 9.736007 9.783809 8.717418 7.449332 43 H 8.518307 9.747052 10.032105 9.150778 7.832863 31 32 33 34 35 31 C 0.000000 32 H 15.005978 0.000000 33 H 13.458559 4.166973 0.000000 34 H 10.007390 5.504161 6.080799 0.000000 35 H 9.852717 7.880634 6.996197 4.191201 0.000000 36 H 8.645951 6.865254 4.864243 3.963098 5.178125 37 H 6.621981 9.745319 9.770912 5.004979 7.557718 38 H 4.582942 11.781758 11.257376 6.905438 8.589115 39 H 2.675684 14.045644 13.147796 9.024908 9.916993 40 H 2.676306 13.175037 11.220757 8.448637 7.758260 41 H 4.595894 10.705901 8.914648 6.105249 5.945806 42 H 11.092661 5.195694 2.573309 4.785257 6.272270 43 H 11.397067 4.810900 3.530633 4.753937 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591441 2.279730 0.000000 39 H 8.314086 4.705927 2.453800 0.000000 40 H 6.590617 6.321167 4.956566 4.303187 0.000000 41 H 4.194711 4.776289 4.296265 4.955353 2.475340 42 H 2.491786 7.491350 8.824385 10.690122 8.997653 43 H 3.227619 6.971424 8.518980 10.597339 9.609499 41 42 43 41 H 0.000000 42 H 6.657658 0.000000 43 H 7.235390 1.775805 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): 0.3258591 0.0643689 0.0619615 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 2863.8710378373 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 = 2863.8368898991 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000030 0.000016 -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 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001233 -0.000000372 -0.000000125 2 9 -0.000000171 -0.000001646 0.000000034 3 9 -0.000001148 0.000001183 0.000000068 4 8 0.000001238 0.000000655 -0.000000226 5 1 0.000001227 0.000000901 0.000000061 6 7 0.000000155 0.000002171 -0.000000025 7 7 0.000000693 0.000001444 -0.000000063 8 7 0.000000194 0.000001750 -0.000000220 9 7 0.000000045 -0.000000081 0.000000012 10 7 -0.000001059 -0.000001870 0.000000185 11 6 0.000000622 0.000001604 0.000000153 12 6 -0.000000019 0.000002007 -0.000000072 13 6 0.000000266 0.000001742 -0.000000122 14 6 0.000000145 0.000000616 -0.000000053 15 6 -0.000000000 0.000000321 -0.000000001 16 6 -0.000000063 -0.000000366 0.000000001 17 6 -0.000000599 -0.000001183 0.000000074 18 6 -0.000001204 -0.000000771 0.000000154 19 6 -0.000001542 -0.000000039 0.000000052 20 6 -0.000001136 0.000000277 0.000000217 21 6 0.000000043 0.000000697 -0.000000156 22 6 0.000000395 0.000000021 0.000000085 23 6 0.000001372 -0.000000741 -0.000000157 24 6 0.000000430 -0.000000568 -0.000000017 25 6 0.000000189 -0.000000817 -0.000000053 26 6 0.000000683 -0.000001259 -0.000000091 27 6 0.000000294 -0.000001355 0.000000114 28 6 -0.000000464 -0.000001407 0.000000064 29 6 -0.000000925 -0.000001077 0.000000209 30 6 -0.000000590 -0.000000894 0.000000049 31 6 -0.000000615 -0.000001921 -0.000000120 32 1 0.000000994 0.000001454 -0.000000086 33 1 -0.000000689 0.000002356 0.000000094 34 1 0.000000609 -0.000000624 -0.000000044 35 1 -0.000001661 -0.000001392 0.000000132 36 1 -0.000000434 0.000000872 0.000000095 37 1 0.000001644 -0.000001029 -0.000000160 38 1 0.000001238 -0.000001271 -0.000000107 39 1 0.000000710 -0.000001756 -0.000000083 40 1 -0.000001500 -0.000001059 0.000000136 41 1 -0.000000933 -0.000000531 0.000000070 42 1 -0.000000329 0.000001915 0.000000020 43 1 0.000000664 0.000002043 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 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 0.000000278 RMS 0.000000065 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= 1.41D-11 DEPred=-1.93D-11 R=-7.30D-01 Trust test=-7.30D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.35634806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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2.11008 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12873 0.00000 0.00000 -0.00000 -0.00000 2.12873 A47 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 -0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A54 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 -0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A75 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D2 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12302 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D78 -1.87357 0.00000 0.00000 0.00002 0.00002 -1.87356 D79 -2.66943 0.00000 0.00000 0.00002 0.00002 -2.66941 D80 0.45531 0.00000 0.00000 0.00002 0.00002 0.45533 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00947 -0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95248 -0.00000 0.00000 -0.00001 -0.00001 -2.95249 D86 0.18972 -0.00000 0.00000 -0.00001 -0.00001 0.18971 D87 0.19966 -0.00000 0.00000 -0.00001 -0.00001 0.19966 D88 -2.94133 0.00000 0.00000 -0.00001 -0.00001 -2.94133 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.846417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726931 5.241226 7.313457 2 9 0 -1.081508 8.017172 3.886898 3 9 0 3.942219 9.708332 4.065597 4 8 0 3.113878 5.632785 4.849596 5 1 0 3.282229 5.418407 3.910334 6 7 0 5.206608 7.486689 0.927445 7 7 0 4.349693 6.049031 2.434255 8 7 0 4.957411 7.084182 3.062052 9 7 0 2.067096 7.504719 8.473853 10 7 0 -0.540268 9.410985 15.373980 11 6 0 4.523241 6.339411 1.157381 12 6 0 5.457261 7.928544 2.149203 13 6 0 4.960819 7.154167 4.513303 14 6 0 3.562569 6.916586 5.053940 15 6 0 2.450199 8.030540 4.955523 16 6 0 1.092328 7.559623 4.617169 17 6 0 0.152961 8.435572 4.211299 18 6 0 0.395505 9.854162 4.353792 19 6 0 1.685206 10.264595 4.333231 20 6 0 2.693355 9.394640 4.472597 21 6 0 3.119374 7.537984 6.306972 22 6 0 2.338093 6.871793 7.369180 23 6 0 1.066698 5.465530 8.879427 24 6 0 1.345887 6.720252 9.346062 25 6 0 0.942435 7.281842 10.649988 26 6 0 0.409266 6.470509 11.659536 27 6 0 0.024185 7.012952 12.874877 28 6 0 0.174672 8.386437 13.099323 29 6 0 0.712859 9.206869 12.101863 30 6 0 1.092330 8.653140 10.889242 31 6 0 -0.220628 8.953028 14.357320 32 1 0 4.143907 5.700325 0.373419 33 1 0 5.982960 8.833405 2.414339 34 1 0 0.856072 6.508053 4.713156 35 1 0 -0.443288 10.491843 4.628096 36 1 0 3.765223 8.310266 6.711899 37 1 0 0.508589 4.673557 9.356819 38 1 0 0.301060 5.402519 11.506867 39 1 0 -0.386334 6.377537 13.651153 40 1 0 0.830064 10.270087 12.277892 41 1 0 1.509476 9.282297 10.112256 42 1 0 5.360583 8.120263 4.807245 43 1 0 5.603783 6.364144 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228242 0.000000 3 F 5.950725 5.303752 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745877 5.079009 4.343173 0.978015 0.000000 6 N 7.611268 6.969948 4.047515 4.816612 4.108363 7 N 5.598039 5.956651 4.027132 2.744881 1.927686 8 N 5.648622 6.165986 2.987286 2.949658 2.510104 9 N 2.566249 5.587170 5.273017 4.211310 5.162844 10 N 9.354096 11.583985 12.168017 11.763938 12.726640 11 C 6.850010 6.455878 4.488311 4.014733 3.157073 12 C 6.914228 6.766309 3.022509 4.249008 3.759406 13 C 4.685961 6.135705 2.785991 2.416379 2.488794 14 C 3.358841 4.913321 2.985766 1.375218 1.905510 15 C 3.723338 3.689864 2.415176 2.490165 2.933928 16 C 3.612154 2.338420 3.611517 2.802390 3.143261 17 C 4.722776 1.343208 3.999953 4.126750 4.357315 18 C 5.640168 2.402934 3.561391 5.045335 5.310910 19 C 5.841037 3.592329 2.339906 4.874566 5.120045 20 C 5.123993 4.060794 1.350449 3.804014 4.058737 21 C 2.868276 4.871733 3.226646 2.398699 3.203592 22 C 1.742232 5.013168 4.640348 2.912952 3.868765 23 C 1.714200 6.004249 7.031568 4.523102 5.440835 24 C 2.542478 6.113650 6.599459 4.952432 5.915350 25 C 3.988983 7.097636 7.631563 6.409298 7.373599 26 C 4.704868 8.064023 8.979597 7.375093 8.331325 27 C 6.080111 9.111244 10.010967 8.709546 9.670598 28 C 6.765951 9.305005 9.876741 9.180388 10.144143 29 C 6.299484 8.492396 8.675356 8.434118 9.383777 30 C 4.982982 7.359541 7.469767 7.048867 7.997770 31 C 8.196734 10.547354 11.127413 10.608475 11.571649 32 H 7.363197 6.709491 5.453162 4.593656 3.651264 33 H 7.417472 7.262326 2.767088 4.940251 4.603712 34 H 3.020730 2.591208 4.492819 2.425365 2.778145 35 H 6.284106 2.660958 4.490318 6.026021 6.335173 36 H 3.733030 5.617592 2.998138 3.325857 4.055231 37 H 2.445799 6.605165 8.070675 5.293648 6.157279 38 H 4.432134 8.173851 9.336518 7.230784 8.160573 39 H 6.776687 9.925339 11.032382 9.501240 10.452840 40 H 7.123161 8.895983 8.800163 9.049860 9.978374 41 H 4.920448 6.860672 6.531602 6.602169 7.519052 42 H 5.270045 6.508318 2.254720 3.352167 3.524774 43 H 4.698037 6.962086 3.828314 2.595778 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618611 6.149663 0.000000 10 N 15.666266 14.235552 13.682911 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188466 14.596668 13 C 3.609620 2.432537 1.452941 4.917568 12.381821 14 C 4.478375 2.869662 2.437476 3.778644 11.382378 15 C 4.911107 3.727096 3.281300 3.577975 10.926701 16 C 5.526905 4.202074 4.193244 3.978341 11.036390 17 C 6.101101 5.144514 5.121500 4.764427 11.226640 18 C 6.363293 5.813712 5.491117 5.028817 11.068723 19 C 5.631733 5.336345 4.736902 4.990741 11.295111 20 C 4.746033 4.253398 3.528995 4.469233 11.370872 21 C 5.770484 4.327655 3.756836 2.409102 9.955489 22 C 7.078307 5.392305 5.045521 1.301667 8.877459 23 C 9.190101 7.256636 7.183281 2.307288 7.767122 24 C 9.293315 7.566139 7.257019 1.377054 6.865379 25 C 10.618520 8.979281 8.586959 2.459695 5.389598 26 C 11.799360 10.040439 9.745714 3.737187 4.831678 27 C 13.031618 11.342210 10.983320 4.876918 3.509229 28 C 13.201687 11.689222 11.194519 5.074807 2.595170 29 C 12.166365 10.800979 10.209809 4.230098 3.509806 30 C 10.840908 9.427544 8.869350 2.846602 4.832451 31 C 14.559072 13.095056 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147053 33 H 2.151098 3.228110 2.128630 7.336014 14.520275 34 H 5.849487 4.196365 4.458593 4.074649 11.136874 35 H 7.392367 6.893778 6.575119 5.478574 10.800541 36 H 6.017955 4.873707 4.030629 2.576242 9.735527 37 H 10.051838 8.035415 8.076337 3.350232 7.729784 38 H 11.846196 9.955988 9.788999 4.091125 5.632956 39 H 13.942883 12.180175 11.882088 5.839032 3.491938 40 H 12.479347 11.273965 10.588516 4.862943 3.493083 41 H 10.062492 8.801848 8.150173 2.480944 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171356 43 H 4.155952 2.792348 2.085203 5.149377 12.511794 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612673 1.517839 0.000000 15 C 4.645783 4.114395 2.695700 1.577322 0.000000 16 C 5.022968 5.027881 3.891067 2.589663 1.476503 17 C 5.728844 5.713573 4.984847 3.826590 2.448515 18 C 6.293547 5.847187 5.306365 4.376055 2.812374 19 C 5.792023 4.945251 4.520711 3.905518 2.442020 20 C 4.865550 3.897021 3.187910 2.689655 1.467348 21 C 5.470440 4.785947 2.599131 1.467190 1.586449 22 C 6.606418 6.172041 3.887732 2.619482 2.679740 23 C 8.505372 8.404724 6.089229 4.792628 4.887778 24 C 8.791764 8.376045 6.050749 4.834722 4.713088 25 C 10.189207 9.647031 7.336389 6.189852 5.938084 26 C 11.279949 10.865291 8.500157 7.333227 7.179339 27 C 12.569601 12.058055 9.711139 8.584667 8.344891 28 C 12.872853 12.166368 9.906837 8.852485 8.463224 29 C 11.938301 11.099500 8.935603 7.939740 7.447972 30 C 10.575141 9.796220 7.606887 6.570270 6.118861 31 C 14.267925 13.502818 11.268893 10.247563 9.817234 32 H 1.080241 3.137399 4.463142 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062017 4.425224 34 H 5.110783 5.455510 4.160090 2.758289 2.217646 35 H 7.345404 6.894337 6.352765 5.386158 3.812806 36 H 5.942351 4.881280 2.756781 2.175372 2.211876 37 H 9.280264 9.329202 7.031033 5.733476 5.866055 38 H 11.216794 10.978756 8.584379 7.387159 7.378714 39 H 13.423850 12.994156 10.615814 9.476101 9.294748 40 H 12.359432 11.379108 9.330645 8.420097 7.826717 41 H 9.896118 8.990431 6.912957 5.949650 5.389226 42 H 4.146575 2.666699 1.086073 2.177740 2.915539 43 H 3.904364 3.175877 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658811 2.644540 22 C 3.098162 4.146374 4.664841 4.599386 3.857611 23 C 4.748972 5.607806 6.339714 6.639388 6.124056 24 C 4.809498 5.543571 5.970543 6.148656 5.720024 25 C 6.041071 6.588708 6.823346 7.024951 6.759422 26 C 7.158749 7.707360 8.051286 8.348524 8.088244 27 C 8.344431 8.780547 8.989952 9.289342 9.132097 28 C 8.571619 8.888186 8.870586 9.091400 9.043264 29 C 7.673205 7.947917 7.781537 7.900373 7.884372 30 C 6.366685 6.747197 6.681327 6.777136 6.654805 31 C 9.926529 10.166074 10.062914 10.287602 10.314749 32 H 5.547840 6.175642 6.866459 6.523640 5.705728 33 H 5.513008 6.113610 6.001923 4.919465 3.920831 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395127 4.393096 3.715365 2.709104 37 H 5.579822 6.384012 7.202898 7.607928 7.135646 38 H 7.262724 7.902320 8.425707 8.775916 8.434516 39 H 9.230203 9.676631 9.956863 10.306511 10.140675 40 H 8.130319 8.300231 7.946899 7.990553 8.072229 41 H 5.773872 6.113785 5.893036 5.864547 5.763674 42 H 4.309112 5.251086 5.278639 4.281500 2.974918 43 H 4.676287 5.872758 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400060 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295531 7.319424 9.048564 9.453967 10.879268 33 H 5.003082 6.456271 8.792586 8.603292 9.779578 34 H 2.953564 3.063194 4.299887 4.663557 5.987669 35 H 4.923054 5.324883 6.754087 6.299622 6.963298 36 H 1.085130 2.130240 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288245 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484929 3.744543 4.035298 2.679157 2.147676 42 H 2.758849 4.154231 6.485963 6.219218 7.372966 43 H 3.082865 4.119966 6.095542 6.159753 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912899 13.228059 13.598479 12.713157 11.340801 33 H 11.050928 12.175545 12.169834 11.034562 9.786457 34 H 6.960836 8.219528 8.620929 7.867472 6.542267 35 H 8.144883 8.962734 8.750788 7.671051 6.703797 36 H 6.255099 7.325345 7.327826 6.258797 4.971128 37 H 2.922569 4.252546 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736014 9.783817 8.717426 7.449338 43 H 8.518325 9.747074 10.032129 9.150801 7.832882 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458588 4.166973 0.000000 34 H 10.007351 5.504144 6.080856 0.000000 35 H 9.852681 7.880564 6.996270 4.191200 0.000000 36 H 8.645959 6.865240 4.864263 3.963093 5.178135 37 H 6.621981 9.745320 9.770932 5.004970 7.557734 38 H 4.582941 11.781759 11.257400 6.905415 8.589108 39 H 2.675683 14.045637 13.147821 9.024877 9.916971 40 H 2.676306 13.175005 11.220787 8.448598 7.758220 41 H 4.595894 10.705872 8.914678 6.105215 5.945780 42 H 11.092671 5.195691 2.573310 4.785258 6.272272 43 H 11.397093 4.810912 3.530606 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591444 2.279728 0.000000 39 H 8.314092 4.705926 2.453800 0.000000 40 H 6.590625 6.321168 4.956566 4.303186 0.000000 41 H 4.194719 4.776289 4.296264 4.955353 2.475341 42 H 2.491783 7.491345 8.824390 10.690130 8.997662 43 H 3.227622 6.971422 8.518996 10.597362 9.609523 41 42 43 41 H 0.000000 42 H 6.657664 0.000000 43 H 7.235408 1.775806 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): 0.3258602 0.0643689 0.0619615 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 2863.8718306505 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 = 2863.8376826917 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000039 -0.000023 0.000015 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 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2496 1744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001405 -0.000000206 -0.000000112 2 9 -0.000000338 -0.000001692 0.000000028 3 9 -0.000001213 0.000001112 0.000000104 4 8 0.000000940 0.000000594 -0.000000006 5 1 0.000001168 0.000000690 -0.000000264 6 7 -0.000000069 0.000001866 -0.000000115 7 7 0.000000940 0.000001587 -0.000000120 8 7 0.000000405 0.000001733 0.000000228 9 7 0.000000089 -0.000000183 0.000000016 10 7 -0.000000956 -0.000002003 0.000000073 11 6 0.000000681 0.000001644 -0.000000299 12 6 -0.000000346 0.000002103 0.000000107 13 6 0.000000214 0.000001673 0.000000036 14 6 0.000000637 0.000001213 -0.000000021 15 6 -0.000000461 0.000000057 0.000000031 16 6 0.000000062 -0.000000561 0.000000007 17 6 -0.000000363 -0.000000816 0.000000030 18 6 -0.000001342 -0.000000918 0.000000056 19 6 -0.000001551 -0.000000183 0.000000218 20 6 -0.000000912 0.000000520 0.000000064 21 6 -0.000000049 0.000000504 0.000000094 22 6 0.000000412 0.000000109 -0.000000131 23 6 0.000001046 -0.000000701 -0.000000080 24 6 0.000000571 -0.000000570 -0.000000093 25 6 0.000000177 -0.000000942 0.000000024 26 6 0.000000586 -0.000001221 -0.000000006 27 6 0.000000387 -0.000001587 -0.000000123 28 6 -0.000000411 -0.000001410 0.000000076 29 6 -0.000000890 -0.000001108 0.000000054 30 6 -0.000000552 -0.000000710 0.000000087 31 6 -0.000000797 -0.000001634 0.000000098 32 1 0.000001073 0.000001461 -0.000000119 33 1 -0.000000709 0.000002388 0.000000025 34 1 0.000000599 -0.000000615 -0.000000061 35 1 -0.000001608 -0.000001332 0.000000187 36 1 -0.000000405 0.000000955 -0.000000009 37 1 0.000001653 -0.000001083 -0.000000136 38 1 0.000001245 -0.000001287 -0.000000105 39 1 0.000000697 -0.000001802 -0.000000042 40 1 -0.000001471 -0.000001015 0.000000136 41 1 -0.000000942 -0.000000532 0.000000102 42 1 -0.000000287 0.000001873 0.000000015 43 1 0.000000687 0.000002028 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000198 RMS 0.000000048 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= 9.09D-13 DEPred=-2.85D-11 R=-3.20D-02 Trust test=-3.20D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.29598389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 -0.00000 -0.00000 2.73294 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 A27 2.16544 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A32 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 0.00000 0.00000 0.00000 0.00000 2.08430 A37 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 A39 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A40 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 -0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 0.00000 -0.00000 -0.00000 2.02676 A46 2.12873 -0.00000 0.00000 0.00000 0.00000 2.12873 A47 1.92620 0.00000 0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19514 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A66 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 0.00000 0.00000 0.00000 0.00000 2.09547 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 -0.00000 0.00000 -0.00000 -0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00000 0.00000 2.08002 A75 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D3 -0.00752 -0.00000 0.00000 -0.00000 -0.00000 -0.00752 D4 3.12302 0.00000 0.00000 0.00000 0.00000 3.12303 D5 -0.84908 -0.00000 0.00000 0.00001 0.00001 -0.84908 D6 1.67929 0.00000 0.00000 0.00001 0.00001 1.67929 D7 2.90133 -0.00000 0.00000 0.00000 0.00000 2.90133 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13264 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11781 -0.00000 0.00000 -0.00000 -0.00000 3.11780 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13556 -0.00000 0.00000 -0.00000 -0.00000 3.13556 D18 -3.11956 0.00000 0.00000 0.00001 0.00001 -3.11955 D19 0.02015 0.00000 0.00000 0.00001 0.00001 0.02016 D20 -0.84152 -0.00000 0.00000 -0.00001 -0.00001 -0.84154 D21 -2.99561 -0.00000 0.00000 -0.00001 -0.00001 -2.99562 D22 1.21468 -0.00000 0.00000 -0.00001 -0.00001 1.21466 D23 2.27154 -0.00000 0.00000 -0.00002 -0.00002 2.27152 D24 0.11746 -0.00000 0.00000 -0.00002 -0.00002 0.11743 D25 -1.95544 -0.00000 0.00000 -0.00002 -0.00002 -1.95547 D26 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D27 -3.13015 -0.00000 0.00000 -0.00000 -0.00000 -3.13015 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17761 0.00000 0.00000 -0.00000 -0.00000 1.17761 D31 -1.30774 0.00000 0.00000 0.00000 0.00000 -1.30774 D32 -2.61352 0.00000 0.00000 -0.00000 -0.00000 -2.61352 D33 -2.99422 -0.00000 0.00000 -0.00000 -0.00000 -2.99422 D34 0.80360 0.00000 0.00000 0.00000 0.00000 0.80361 D35 -0.50217 -0.00000 0.00000 -0.00000 -0.00000 -0.50218 D36 -0.89704 -0.00000 0.00000 -0.00000 -0.00000 -0.89704 D37 2.90079 -0.00000 0.00000 0.00000 0.00000 2.90079 D38 1.59501 -0.00000 0.00000 -0.00000 -0.00000 1.59501 D39 -0.03268 -0.00000 0.00000 -0.00000 -0.00000 -0.03269 D40 -2.58363 -0.00000 0.00000 -0.00000 -0.00000 -2.58363 D41 2.44275 0.00000 0.00000 -0.00000 -0.00000 2.44274 D42 -0.10819 0.00000 0.00000 -0.00001 -0.00001 -0.10820 D43 0.08113 0.00000 0.00000 0.00000 0.00000 0.08114 D44 2.67808 0.00000 0.00000 0.00000 0.00000 2.67809 D45 -2.39961 -0.00000 0.00000 0.00000 0.00000 -2.39961 D46 0.19733 0.00000 0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 0.00000 0.00000 -0.00000 -0.00000 0.28264 D49 -0.25418 -0.00000 0.00000 -0.00000 -0.00000 -0.25419 D50 2.90376 -0.00000 0.00000 -0.00000 -0.00000 2.90376 D51 2.30954 -0.00000 0.00000 -0.00000 -0.00000 2.30954 D52 -0.81571 -0.00000 0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 0.00000 0.00000 0.00000 0.00000 0.49383 D57 1.17528 -0.00000 0.00000 0.00000 0.00000 1.17528 D58 -2.06351 -0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 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0.00000 -0.00002 -0.00002 1.28487 D78 -1.87356 -0.00000 0.00000 -0.00001 -0.00001 -1.87357 D79 -2.66941 -0.00000 0.00000 -0.00002 -0.00002 -2.66943 D80 0.45533 -0.00000 0.00000 -0.00002 -0.00002 0.45531 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00947 -0.00000 0.00000 -0.00000 -0.00000 0.00947 D85 -2.95249 -0.00000 0.00000 -0.00001 -0.00001 -2.95250 D86 0.18971 -0.00000 0.00000 -0.00001 -0.00001 0.18970 D87 0.19966 -0.00000 0.00000 -0.00001 -0.00001 0.19965 D88 -2.94133 -0.00000 0.00000 -0.00001 -0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.130966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726909 5.241236 7.313449 2 9 0 -1.081507 8.017157 3.886868 3 9 0 3.942210 9.708337 4.065598 4 8 0 3.113881 5.632788 4.849600 5 1 0 3.282241 5.418403 3.910340 6 7 0 5.206606 7.486691 0.927452 7 7 0 4.349720 6.049021 2.434266 8 7 0 4.957418 7.084184 3.062061 9 7 0 2.067091 7.504722 8.473853 10 7 0 -0.540237 9.410977 15.373997 11 6 0 4.523261 6.339400 1.157390 12 6 0 5.457250 7.928554 2.149210 13 6 0 4.960819 7.154174 4.513311 14 6 0 3.562567 6.916591 5.053942 15 6 0 2.450193 8.030539 4.955515 16 6 0 1.092326 7.559617 4.617152 17 6 0 0.152958 8.435562 4.211277 18 6 0 0.395494 9.854153 4.353773 19 6 0 1.685194 10.264591 4.333221 20 6 0 2.693346 9.394640 4.472592 21 6 0 3.119363 7.537990 6.306970 22 6 0 2.338081 6.871798 7.369177 23 6 0 1.066679 5.465538 8.879420 24 6 0 1.345879 6.720257 9.346060 25 6 0 0.942435 7.281843 10.649990 26 6 0 0.409249 6.470512 11.659531 27 6 0 0.024176 7.012953 12.874875 28 6 0 0.174688 8.386434 13.099332 29 6 0 0.712890 9.206864 12.101879 30 6 0 1.092353 8.653137 10.889255 31 6 0 -0.220604 8.953022 14.357332 32 1 0 4.143941 5.700305 0.373430 33 1 0 5.982931 8.833427 2.414343 34 1 0 0.856074 6.508045 4.713136 35 1 0 -0.443302 10.491830 4.628075 36 1 0 3.765206 8.310277 6.711898 37 1 0 0.508566 4.673566 9.356810 38 1 0 0.301023 5.402525 11.506854 39 1 0 -0.386356 6.377539 13.651146 40 1 0 0.830115 10.270078 12.277917 41 1 0 1.509512 9.282292 10.112274 42 1 0 5.360579 8.120272 4.807251 43 1 0 5.603784 6.364155 4.909178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228230 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854392 4.920706 4.232126 0.000000 5 H 3.745877 5.079013 4.343178 0.978015 0.000000 6 N 7.611262 6.969929 4.047514 4.816607 4.108359 7 N 5.598042 5.956663 4.027146 2.744883 1.927689 8 N 5.648623 6.165984 2.987291 2.949657 2.510104 9 N 2.566248 5.587190 5.273017 4.211309 5.162845 10 N 9.354096 11.584034 12.168017 11.763937 12.726641 11 C 6.850008 6.455877 4.488321 4.014731 3.157072 12 C 6.914223 6.766288 3.022502 4.249003 3.759402 13 C 4.685966 6.135705 2.785993 2.416379 2.488794 14 C 3.358843 4.913322 2.985766 1.375219 1.905511 15 C 3.723332 3.689864 2.415176 2.490163 2.933931 16 C 3.612146 2.338420 3.611516 2.802389 3.143263 17 C 4.722765 1.343208 3.999952 4.126750 4.357318 18 C 5.640155 2.402934 3.561391 5.045334 5.310915 19 C 5.841026 3.592329 2.339906 4.874566 5.120051 20 C 5.123986 4.060794 1.350449 3.804014 4.058742 21 C 2.868276 4.871735 3.226644 2.398698 3.203593 22 C 1.742231 5.013173 4.640347 2.912951 3.868765 23 C 1.714200 6.004251 7.031565 4.523103 5.440836 24 C 2.542478 6.113668 6.599458 4.952431 5.915351 25 C 3.988983 7.097665 7.631562 6.409297 7.373600 26 C 4.704868 8.064041 8.979596 7.375092 8.331325 27 C 6.080110 9.111269 10.010967 8.709545 9.670598 28 C 6.765952 9.305046 9.876741 9.180387 10.144144 29 C 6.299484 8.492448 8.675356 8.434118 9.383779 30 C 4.982982 7.359589 7.469767 7.048866 7.997772 31 C 8.196735 10.547399 11.127413 10.608474 11.571651 32 H 7.363195 6.709498 5.453176 4.593656 3.651264 33 H 7.417466 7.262294 2.767066 4.940245 4.603707 34 H 3.020725 2.591208 4.492818 2.425364 2.778144 35 H 6.284090 2.660959 4.490318 6.026020 6.335177 36 H 3.733032 5.617592 2.998133 3.325857 4.055233 37 H 2.445799 6.605164 8.070673 5.293649 6.157279 38 H 4.432134 8.173853 9.336517 7.230783 8.160572 39 H 6.776687 9.925357 11.032381 9.501239 10.452839 40 H 7.123161 8.896047 8.800163 9.049859 9.978377 41 H 4.920449 6.860731 6.531602 6.602168 7.519055 42 H 5.270050 6.508319 2.254721 3.352167 3.524774 43 H 4.698045 6.962087 3.828316 2.595779 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618616 6.149661 0.000000 10 N 15.666261 14.235556 13.682906 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805215 15.400828 12 C 1.323162 2.200120 1.340183 7.188458 14.596658 13 C 3.609621 2.432537 1.452941 4.917564 12.381812 14 C 4.478369 2.869667 2.437475 3.778643 11.382377 15 C 4.911097 3.727105 3.281300 3.577982 10.926712 16 C 5.526889 4.202083 4.193242 3.978357 11.036417 17 C 6.101084 5.144527 5.121499 4.764444 11.226676 18 C 6.363282 5.813729 5.491120 5.028829 11.068754 19 C 5.631725 5.336362 4.736906 4.990747 11.295129 20 C 4.746026 4.253413 3.528998 4.469237 11.370882 21 C 5.770479 4.327660 3.756836 2.409101 9.955487 22 C 7.078301 5.392309 5.045521 1.301667 8.877459 23 C 9.190095 7.256640 7.183281 2.307288 7.767122 24 C 9.293309 7.566143 7.257017 1.377054 6.865379 25 C 10.618515 8.979285 8.586956 2.459694 5.389598 26 C 11.799355 10.040443 9.745713 3.737188 4.831677 27 C 13.031613 11.342214 10.983318 4.876918 3.509229 28 C 13.201682 11.689227 11.194515 5.074806 2.595170 29 C 12.166360 10.800984 10.209804 4.230097 3.509806 30 C 10.840903 9.427549 8.869346 2.846600 4.832451 31 C 14.559067 13.095060 12.565334 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554887 16.147062 33 H 2.151098 3.228110 2.128630 7.336002 14.520259 34 H 5.849469 4.196369 4.458588 4.074668 11.136905 35 H 7.392356 6.893795 6.575121 5.478585 10.800578 36 H 6.017951 4.873712 4.030630 2.576238 9.735520 37 H 10.051832 8.035419 8.076337 3.350232 7.729785 38 H 11.846191 9.955991 9.789000 4.091127 5.632956 39 H 13.942878 12.180178 11.882087 5.839033 3.491939 40 H 12.479342 11.273970 10.588510 4.862942 3.493083 41 H 10.062487 8.801854 8.150168 2.480942 5.648341 42 H 3.934206 3.308017 2.069228 4.966884 12.171346 43 H 4.155956 2.792342 2.085203 5.149369 12.511777 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054528 3.612666 1.517839 0.000000 15 C 4.645785 4.114382 2.695701 1.577322 0.000000 16 C 5.022967 5.027863 3.891067 2.589664 1.476503 17 C 5.728846 5.713554 4.984848 3.826590 2.448515 18 C 6.293554 5.847171 5.306367 4.376055 2.812374 19 C 5.792033 4.945238 4.520712 3.905518 2.442019 20 C 4.865557 3.897009 3.187912 2.689655 1.467348 21 C 5.470440 4.785940 2.599132 1.467190 1.586449 22 C 6.606418 6.172034 3.887732 2.619482 2.679741 23 C 8.505372 8.404718 6.089230 4.792630 4.887778 24 C 8.791765 8.376038 6.050747 4.834722 4.713092 25 C 10.189208 9.647023 7.336384 6.189851 5.938091 26 C 11.279949 10.865285 8.500156 7.333227 7.179343 27 C 12.569602 12.058048 9.711135 8.584667 8.344897 28 C 12.872856 12.166359 9.906829 8.852484 8.463234 29 C 11.938305 11.099489 8.935592 7.939738 7.447985 30 C 10.575145 9.796210 7.606876 6.570268 6.118874 31 C 14.267928 13.502808 11.268884 10.247562 9.817245 32 H 1.080241 3.137399 4.463143 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062007 4.425203 34 H 5.110777 5.455491 4.160089 2.758290 2.217646 35 H 7.345412 6.894321 6.352766 5.386157 3.812805 36 H 5.942353 4.881275 2.756782 2.175371 2.211875 37 H 9.280262 9.329197 7.031035 5.733477 5.866053 38 H 11.216793 10.978752 8.584382 7.387161 7.378715 39 H 13.423850 12.994149 10.615812 9.476102 9.294752 40 H 12.359436 11.379096 9.330631 8.420094 7.826733 41 H 9.896123 8.990419 6.912944 5.949647 5.389242 42 H 4.146576 2.666699 1.086073 2.177740 2.915541 43 H 3.904363 3.175884 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074193 3.658808 2.644539 22 C 3.098167 4.146378 4.664841 4.599383 3.857610 23 C 4.748974 5.607806 6.339709 6.639382 6.124053 24 C 4.809510 5.543584 5.970550 6.148658 5.720026 25 C 6.041089 6.588730 6.823362 7.024959 6.759427 26 C 7.158760 7.707372 8.051293 8.348526 8.088246 27 C 8.344446 8.780565 8.989965 9.289348 9.132101 28 C 8.571643 8.888217 8.870612 9.091414 9.043272 29 C 7.673235 7.947958 7.781573 7.900393 7.884383 30 C 6.366715 6.747235 6.681360 6.777154 6.654816 31 C 9.926554 10.166108 10.062942 10.287618 10.314758 32 H 5.547844 6.175650 6.866472 6.523656 5.705740 33 H 5.512983 6.113580 6.001894 4.919438 3.920806 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715359 2.709100 37 H 5.579823 6.384010 7.202891 7.607921 7.135643 38 H 7.262727 7.902321 8.425704 8.775911 8.434515 39 H 9.230215 9.676644 9.956871 10.306513 10.140677 40 H 8.130355 8.300281 7.946945 7.990581 8.072244 41 H 5.773909 6.113833 5.893080 5.864574 5.763688 42 H 4.309113 5.251086 5.278641 4.281502 2.974919 43 H 4.676287 5.872759 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451654 6.309443 5.209120 4.270232 2.794429 29 C 6.492860 5.521979 4.950447 3.765426 2.422061 30 C 5.133191 4.137143 3.768405 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295533 7.319426 9.048565 9.453970 10.879273 33 H 5.003072 6.456261 8.792579 8.603281 9.779566 34 H 2.953569 3.063203 4.299895 4.663574 5.987692 35 H 4.923051 5.324881 6.754079 6.299628 6.963314 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737446 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953932 6.157759 5.889766 4.632820 3.404748 41 H 4.484925 3.744541 4.035299 2.679158 2.147676 42 H 2.758851 4.154232 6.485966 6.219216 7.372961 43 H 3.082866 4.119965 6.095544 6.159748 7.451661 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912902 13.228063 13.598487 12.713166 11.340810 33 H 11.050919 12.175534 12.169819 11.034544 9.786439 34 H 6.960852 8.219548 8.620957 7.867506 6.542300 35 H 8.144889 8.962747 8.750817 7.671093 6.703835 36 H 6.255099 7.325343 7.327820 6.258786 4.971117 37 H 2.922568 4.252546 5.282360 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736011 9.783809 8.717413 7.449326 43 H 8.518321 9.747066 10.032115 9.150781 7.832864 31 32 33 34 35 31 C 0.000000 32 H 15.005964 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007381 5.504141 6.080832 0.000000 35 H 9.852714 7.880578 6.996241 4.191200 0.000000 36 H 8.645952 6.865243 4.864254 3.963097 5.178130 37 H 6.621983 9.745320 9.770925 5.004976 7.557723 38 H 4.582941 11.781758 11.257394 6.905422 8.589101 39 H 2.675684 14.045640 13.147812 9.024893 9.916978 40 H 2.676306 13.175017 11.220765 8.448637 7.758276 41 H 4.595894 10.705883 8.914657 6.105253 5.945831 42 H 11.092661 5.195693 2.573310 4.785259 6.272274 43 H 11.397077 4.810909 3.530617 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591448 2.279725 0.000000 39 H 8.314091 4.705925 2.453800 0.000000 40 H 6.590611 6.321171 4.956566 4.303187 0.000000 41 H 4.194703 4.776293 4.296265 4.955353 2.475340 42 H 2.491785 7.491348 8.824394 10.690129 8.997645 43 H 3.227624 6.971425 8.518999 10.597357 9.609499 41 42 43 41 H 0.000000 42 H 6.657648 0.000000 43 H 7.235385 1.775805 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): 0.3258596 0.0643689 0.0619615 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 2863.8715310445 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 = 2863.8373830904 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2299 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2820 1254. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000000316 -0.000000087 2 9 -0.000000141 -0.000001615 0.000000058 3 9 -0.000001275 0.000001130 0.000000134 4 8 0.000001201 0.000000613 -0.000000186 5 1 0.000001204 0.000000896 0.000000030 6 7 0.000000172 0.000002190 0.000000058 7 7 0.000000700 0.000001443 -0.000000077 8 7 0.000000291 0.000001733 -0.000000329 9 7 0.000000001 -0.000000019 0.000000024 10 7 -0.000001061 -0.000001878 0.000000190 11 6 0.000000658 0.000001542 0.000000179 12 6 -0.000000145 0.000002092 -0.000000063 13 6 0.000000234 0.000001736 -0.000000107 14 6 0.000000161 0.000000645 -0.000000018 15 6 -0.000000088 0.000000512 -0.000000071 16 6 -0.000000043 -0.000000415 0.000000010 17 6 -0.000000673 -0.000001254 0.000000062 18 6 -0.000001221 -0.000000757 0.000000178 19 6 -0.000001308 -0.000000147 0.000000085 20 6 -0.000001131 0.000000353 0.000000081 21 6 0.000000102 0.000000611 -0.000000026 22 6 0.000000408 -0.000000009 -0.000000076 23 6 0.000001287 -0.000000710 -0.000000150 24 6 0.000000438 -0.000000676 0.000000024 25 6 0.000000200 -0.000000819 -0.000000053 26 6 0.000000693 -0.000001261 -0.000000063 27 6 0.000000321 -0.000001382 0.000000102 28 6 -0.000000471 -0.000001446 0.000000100 29 6 -0.000000940 -0.000001078 0.000000145 30 6 -0.000000611 -0.000000848 0.000000037 31 6 -0.000000625 -0.000001885 -0.000000123 32 1 0.000000991 0.000001447 -0.000000110 33 1 -0.000000675 0.000002315 0.000000065 34 1 0.000000603 -0.000000620 -0.000000049 35 1 -0.000001699 -0.000001325 0.000000144 36 1 -0.000000422 0.000000876 0.000000053 37 1 0.000001661 -0.000001017 -0.000000157 38 1 0.000001273 -0.000001285 -0.000000099 39 1 0.000000736 -0.000001766 -0.000000076 40 1 -0.000001517 -0.000001036 0.000000126 41 1 -0.000000955 -0.000000533 0.000000078 42 1 -0.000000308 0.000001926 0.000000032 43 1 0.000000673 0.000002039 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 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 0.000000216 RMS 0.000000074 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= -6.37D-12 DEPred=-7.13D-12 R= 8.93D-01 Trust test= 8.93D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-9.60221331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77288 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00416 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11401 A25 2.11318 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2.11008 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12873 0.00000 0.00000 -0.00001 -0.00001 2.12873 A47 1.92620 -0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19514 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 -0.00000 0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 -0.00000 0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 -0.00000 0.00000 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0.00003 0.00003 1.21469 D23 2.27152 0.00000 0.00000 0.00004 0.00004 2.27156 D24 0.11743 0.00000 0.00000 0.00004 0.00004 0.11748 D25 -1.95547 0.00000 0.00000 0.00004 0.00004 -1.95542 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 0.00001 0.00001 -3.13014 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 0.00000 0.00000 -3.13478 D30 1.17761 0.00000 0.00000 -0.00000 -0.00000 1.17761 D31 -1.30774 -0.00000 0.00000 -0.00001 -0.00001 -1.30775 D32 -2.61352 -0.00000 0.00000 -0.00000 -0.00000 -2.61353 D33 -2.99422 0.00000 0.00000 -0.00000 -0.00000 -2.99423 D34 0.80361 0.00000 0.00000 -0.00001 -0.00001 0.80360 D35 -0.50218 0.00000 0.00000 -0.00000 -0.00000 -0.50218 D36 -0.89704 0.00000 0.00000 -0.00000 -0.00000 -0.89705 D37 2.90079 0.00000 0.00000 -0.00001 -0.00001 2.90078 D38 1.59501 0.00000 0.00000 -0.00000 -0.00000 1.59500 D39 -0.03269 0.00000 0.00000 0.00001 0.00001 -0.03267 D40 -2.58363 0.00000 0.00000 0.00001 0.00001 -2.58362 D41 2.44274 -0.00000 0.00000 0.00001 0.00001 2.44276 D42 -0.10820 -0.00000 0.00000 0.00001 0.00001 -0.10819 D43 0.08114 0.00000 0.00000 -0.00001 -0.00001 0.08113 D44 2.67809 0.00000 0.00000 -0.00001 -0.00001 2.67808 D45 -2.39961 0.00000 0.00000 -0.00001 -0.00001 -2.39962 D46 0.19734 0.00000 0.00000 -0.00001 -0.00001 0.19733 D47 -2.87530 -0.00000 0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 -0.00000 0.00000 0.00000 0.00000 0.28264 D49 -0.25419 0.00000 0.00000 0.00000 0.00000 -0.25419 D50 2.90376 0.00000 0.00000 0.00000 0.00000 2.90376 D51 2.30954 0.00000 0.00000 0.00000 0.00000 2.30954 D52 -0.81571 0.00000 0.00000 0.00000 0.00000 -0.81571 D53 0.02082 -0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06522 -0.00000 0.00000 -0.00000 -0.00000 3.06522 D55 -2.55057 -0.00000 0.00000 0.00000 0.00000 -2.55056 D56 0.49383 -0.00000 0.00000 -0.00000 -0.00000 0.49383 D57 1.17528 0.00000 0.00000 0.00000 0.00000 1.17528 D58 -2.06351 0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23611 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 -0.00000 -0.00000 -2.49001 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25014 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 0.00000 0.00000 -0.24743 D75 -0.05162 0.00000 0.00000 0.00006 0.00006 -0.05156 D76 3.07312 0.00000 0.00000 0.00006 0.00006 3.07318 D77 1.28487 0.00000 0.00000 0.00006 0.00006 1.28493 D78 -1.87357 0.00000 0.00000 0.00005 0.00005 -1.87352 D79 -2.66943 0.00000 0.00000 0.00006 0.00006 -2.66937 D80 0.45531 0.00000 0.00000 0.00005 0.00005 0.45537 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13883 -0.00000 0.00000 -0.00001 -0.00001 3.13882 D83 -3.12200 0.00000 0.00000 0.00001 0.00001 -3.12199 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00947 D85 -2.95250 0.00000 0.00000 0.00006 0.00006 -2.95244 D86 0.18970 0.00000 0.00000 0.00006 0.00006 0.18976 D87 0.19965 0.00000 0.00000 0.00007 0.00007 0.19971 D88 -2.94134 0.00000 0.00000 0.00007 0.00007 -2.94128 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00001 0.00001 0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000405 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.728832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726982 5.241203 7.313473 2 9 0 -1.081509 8.017232 3.886984 3 9 0 3.942245 9.708318 4.065594 4 8 0 3.113865 5.632779 4.849582 5 1 0 3.282199 5.418410 3.910315 6 7 0 5.206596 7.486679 0.927424 7 7 0 4.349648 6.049037 2.434231 8 7 0 4.957398 7.084168 3.062031 9 7 0 2.067112 7.504711 8.473851 10 7 0 -0.540353 9.411004 15.373933 11 6 0 4.523198 6.339419 1.157357 12 6 0 5.457267 7.928520 2.149184 13 6 0 4.960821 7.154142 4.513282 14 6 0 3.562574 6.916573 5.053933 15 6 0 2.450220 8.030544 4.955541 16 6 0 1.092335 7.559649 4.617209 17 6 0 0.152972 8.435613 4.211364 18 6 0 0.395539 9.854199 4.353860 19 6 0 1.685246 10.264612 4.333277 20 6 0 2.693385 9.394643 4.472619 21 6 0 3.119406 7.537966 6.306976 22 6 0 2.338123 6.871777 7.369185 23 6 0 1.066739 5.465511 8.879438 24 6 0 1.345909 6.720242 9.346063 25 6 0 0.942437 7.281838 10.649980 26 6 0 0.409328 6.470496 11.659552 27 6 0 0.024225 7.012945 12.874883 28 6 0 0.174630 8.386444 13.099295 29 6 0 0.712758 9.206886 12.101811 30 6 0 1.092252 8.653150 10.889200 31 6 0 -0.220693 8.953041 14.357282 32 1 0 4.143842 5.700348 0.373394 33 1 0 5.982994 8.833365 2.414322 34 1 0 0.856066 6.508080 4.713196 35 1 0 -0.443238 10.491890 4.628185 36 1 0 3.765273 8.310234 6.711903 37 1 0 0.508634 4.673538 9.356834 38 1 0 0.301190 5.402495 11.506910 39 1 0 -0.386247 6.377524 13.651180 40 1 0 0.829900 10.270115 12.277814 41 1 0 1.509353 9.282314 10.112195 42 1 0 5.360598 8.120232 4.807226 43 1 0 5.603781 6.364110 4.909131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228268 0.000000 3 F 5.950733 5.303751 0.000000 4 O 2.854389 4.920709 4.232123 0.000000 5 H 3.745876 5.079012 4.343165 0.978015 0.000000 6 N 7.611274 6.969989 4.047514 4.816616 4.108367 7 N 5.598033 5.956656 4.027116 2.744877 1.927683 8 N 5.648617 6.166000 2.987279 2.949658 2.510105 9 N 2.566249 5.587113 5.273020 4.211312 5.162843 10 N 9.354094 11.583844 12.168016 11.763939 12.726636 11 C 6.850012 6.455901 4.488299 4.014733 3.157073 12 C 6.914231 6.766344 3.022515 4.249013 3.759409 13 C 4.685949 6.135709 2.785989 2.416379 2.488796 14 C 3.358837 4.913322 2.985767 1.375218 1.905508 15 C 3.723351 3.689864 2.415175 2.490166 2.933927 16 C 3.612175 2.338420 3.611516 2.802393 3.143263 17 C 4.722801 1.343208 3.999952 4.126753 4.357316 18 C 5.640194 2.402934 3.561391 5.045337 5.310909 19 C 5.841058 3.592329 2.339906 4.874567 5.120042 20 C 5.124007 4.060795 1.350449 3.804014 4.058733 21 C 2.868275 4.871729 3.226652 2.398700 3.203592 22 C 1.742232 5.013150 4.640354 2.912952 3.868765 23 C 1.714200 6.004235 7.031574 4.523101 5.440833 24 C 2.542478 6.113598 6.599463 4.952432 5.915348 25 C 3.988982 7.097554 7.631565 6.409298 7.373596 26 C 4.704868 8.063981 8.979599 7.375092 8.331324 27 C 6.080110 9.111178 10.010969 8.709546 9.670596 28 C 6.765950 9.304884 9.876741 9.180388 10.144139 29 C 6.299482 8.492235 8.675357 8.434120 9.383772 30 C 4.982980 7.359392 7.469768 7.048868 7.997765 31 C 8.196732 10.547221 11.127413 10.608476 11.571645 32 H 7.363200 6.709513 5.453147 4.593656 3.651264 33 H 7.417476 7.262369 2.767110 4.940257 4.603716 34 H 3.020748 2.591208 4.492817 2.425368 2.778150 35 H 6.284135 2.660959 4.490318 6.026024 6.335173 36 H 3.733024 5.617589 2.998151 3.325858 4.055230 37 H 2.445800 6.605157 8.070682 5.293646 6.157277 38 H 4.432134 8.173859 9.336519 7.230781 8.160572 39 H 6.776687 9.925298 11.032384 9.501239 10.452839 40 H 7.123159 8.895785 8.800163 9.049862 9.978369 41 H 4.920446 6.860484 6.531602 6.602170 7.519045 42 H 5.270033 6.508318 2.254720 3.352167 3.524774 43 H 4.698016 6.962090 3.828313 2.595780 2.698467 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173447 6.618608 6.149668 0.000000 10 N 15.666272 14.235548 13.682923 7.618659 0.000000 11 C 1.355031 1.320927 2.090684 7.805213 15.400819 12 C 1.323162 2.200120 1.340183 7.188476 14.596685 13 C 3.609620 2.432537 1.452941 4.917577 12.381846 14 C 4.478381 2.869658 2.437477 3.778645 11.382382 15 C 4.911122 3.727090 3.281303 3.577957 10.926669 16 C 5.526932 4.202074 4.193253 3.978303 11.036317 17 C 6.101135 5.144515 5.121511 4.764379 11.226533 18 C 6.363323 5.813709 5.491125 5.028774 11.068619 19 C 5.631753 5.336336 4.736905 4.990714 11.295045 20 C 4.746047 4.253388 3.528995 4.469219 11.370839 21 C 5.770491 4.327650 3.756836 2.409103 9.955492 22 C 7.078314 5.392301 5.045522 1.301668 8.877459 23 C 9.190106 7.256630 7.183279 2.307289 7.767119 24 C 9.293320 7.566134 7.257021 1.377054 6.865378 25 C 10.618526 8.979276 8.586964 2.459695 5.389597 26 C 11.799364 10.040433 9.745713 3.737184 4.831677 27 C 13.031622 11.342206 10.983322 4.876916 3.509229 28 C 13.201693 11.689218 11.194528 5.074807 2.595170 29 C 12.166372 10.800976 10.209825 4.230103 3.509805 30 C 10.840916 9.427541 8.869365 2.846608 4.832450 31 C 14.559078 13.095052 12.565349 6.476609 1.159954 32 H 2.151133 2.100236 3.131389 8.554878 16.147038 33 H 2.151098 3.228110 2.128630 7.336030 14.520304 34 H 5.849515 4.196369 4.458603 4.074608 11.136799 35 H 7.392398 6.893776 6.575126 5.478525 10.800409 36 H 6.017960 4.873703 4.030628 2.576253 9.735548 37 H 10.051843 8.035410 8.076335 3.350232 7.729777 38 H 11.846196 9.955980 9.788988 4.091118 5.632957 39 H 13.942886 12.180170 11.882086 5.839029 3.491938 40 H 12.479356 11.273963 10.588539 4.862950 3.493082 41 H 10.062501 8.801845 8.150195 2.480955 5.648340 42 H 3.934204 3.308016 2.069228 4.966897 12.171386 43 H 4.155948 2.792355 2.085203 5.149391 12.511836 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054529 3.612681 1.517839 0.000000 15 C 4.645787 4.114412 2.695699 1.577322 0.000000 16 C 5.022983 5.027907 3.891069 2.589663 1.476503 17 C 5.728862 5.713605 4.984850 3.826590 2.448515 18 C 6.293558 5.847216 5.306366 4.376056 2.812374 19 C 5.792027 4.945273 4.520709 3.905518 2.442019 20 C 4.865549 3.897039 3.187909 2.689656 1.467347 21 C 5.470441 4.785955 2.599128 1.467190 1.586449 22 C 6.606418 6.172048 3.887732 2.619482 2.679736 23 C 8.505372 8.404729 6.089225 4.792626 4.887779 24 C 8.791762 8.376053 6.050754 4.834722 4.713075 25 C 10.189204 9.647042 7.336401 6.189853 5.938064 26 C 11.279947 10.865295 8.500156 7.333223 7.179329 27 C 12.569599 12.058062 9.711143 8.584665 8.344876 28 C 12.872848 12.166383 9.906857 8.852488 8.463197 29 C 11.938295 11.099522 8.935635 7.939747 7.447935 30 C 10.575136 9.796240 7.606917 6.570277 6.118825 31 C 14.267919 13.502834 11.268916 10.247566 9.817205 32 H 1.080241 3.137398 4.463142 4.870782 5.412415 33 H 3.151307 1.079551 2.875806 4.062027 4.425246 34 H 5.110801 5.455534 4.160092 2.758288 2.217645 35 H 7.345417 6.894366 6.352765 5.386157 3.812806 36 H 5.942351 4.881286 2.756777 2.175372 2.211876 37 H 9.280264 9.329207 7.031029 5.733473 5.866057 38 H 11.216792 10.978751 8.584362 7.387150 7.378714 39 H 13.423848 12.994159 10.615812 9.476098 9.294738 40 H 12.359425 11.379136 9.330689 8.420108 7.826672 41 H 9.896111 8.990457 6.913000 5.949661 5.389178 42 H 4.146574 2.666699 1.086073 2.177740 2.915535 43 H 3.904366 3.175870 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727947 2.346357 1.338883 0.000000 21 C 2.639090 3.741269 4.074193 3.658812 2.644543 22 C 3.098149 4.146360 4.664832 4.599382 3.857610 23 C 4.748964 5.607797 6.339711 6.639390 6.124059 24 C 4.809465 5.543530 5.970509 6.148637 5.720014 25 C 6.041024 6.588644 6.823288 7.024916 6.759404 26 C 7.158725 7.707328 8.051259 8.348509 8.088236 27 C 8.344395 8.780497 8.989907 9.289315 9.132084 28 C 8.571554 8.888093 8.870498 9.091345 9.043236 29 C 7.673118 7.947791 7.781413 7.900294 7.884333 30 C 6.366601 6.747078 6.681212 6.777063 6.654769 31 C 9.926459 10.165973 10.062816 10.287541 10.314719 32 H 5.547852 6.175656 6.866467 6.523640 5.705724 33 H 5.513040 6.113650 6.001963 4.919501 3.920860 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477889 4.395126 4.393097 3.715369 2.709110 37 H 5.579819 6.384008 7.202901 7.607934 7.135652 38 H 7.262727 7.902327 8.425716 8.775922 8.434518 39 H 9.230181 9.676601 9.956837 10.306496 10.140667 40 H 8.130213 8.300075 7.946742 7.990452 8.072181 41 H 5.773764 6.113631 5.892881 5.864447 5.763624 42 H 4.309110 5.251085 5.278636 4.281496 2.974914 43 H 4.676288 5.872761 6.294031 5.558816 4.224343 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864820 3.588830 2.539549 1.475933 0.000000 26 C 6.093775 4.721073 3.028402 2.508345 1.400613 27 C 7.279643 5.973840 4.409645 3.779563 2.421903 28 C 7.451658 6.309443 5.209117 4.270231 2.794428 29 C 6.492870 5.521983 4.950442 3.765425 2.422061 30 C 5.133202 4.137147 3.768400 2.486312 1.400060 31 C 8.829842 7.727398 6.620205 5.705431 4.229643 32 H 6.295530 7.319424 9.048563 9.453962 10.879260 33 H 5.003094 6.456282 8.792594 8.603306 9.779596 34 H 2.953558 3.063176 4.299873 4.663520 5.987618 35 H 4.923052 5.324873 6.754085 6.299583 6.963228 36 H 1.085130 2.130242 4.480261 3.914102 4.953226 37 H 4.931806 3.482820 1.080097 2.211367 2.943406 38 H 6.288235 4.840316 2.737453 2.738094 2.162743 39 H 8.220314 6.865124 5.070745 4.653155 3.404466 40 H 6.953947 6.157765 5.889759 4.632821 3.404748 41 H 4.484942 3.744549 4.035292 2.679157 2.147676 42 H 2.758846 4.154231 6.485960 6.219224 7.372980 43 H 3.082860 4.119966 6.095537 6.159762 7.451691 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399815 0.000000 29 C 2.788457 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719905 2.453867 1.435215 2.454163 3.720396 32 H 11.912896 13.228053 13.598467 12.713139 11.340785 33 H 11.050936 12.175557 12.169859 11.034598 9.786490 34 H 6.960809 8.219489 8.620862 7.867384 6.542181 35 H 8.144851 8.962679 8.750678 7.670896 6.703655 36 H 6.255097 7.325349 7.327844 6.258830 4.971161 37 H 2.922573 4.252546 5.282352 5.303566 4.304192 38 H 1.084260 2.131105 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147476 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613425 9.736019 9.783841 8.717466 7.449376 43 H 8.518325 9.747084 10.032163 9.150854 7.832932 31 32 33 34 35 31 C 0.000000 32 H 15.005942 0.000000 33 H 13.458615 4.166973 0.000000 34 H 10.007279 5.504160 6.080884 0.000000 35 H 9.852558 7.880573 6.996310 4.191200 0.000000 36 H 8.645978 6.865239 4.864273 3.963088 5.178134 37 H 6.621974 9.745320 9.770939 5.004961 7.557738 38 H 4.582941 11.781760 11.257394 6.905416 8.589119 39 H 2.675682 14.045635 13.147827 9.024852 9.916939 40 H 2.676306 13.174984 11.220833 8.448493 7.758021 41 H 4.595894 10.705851 8.914721 6.105108 5.945591 42 H 11.092698 5.195690 2.573309 4.785257 6.272268 43 H 11.397132 4.810915 3.530593 4.753937 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552199 0.000000 38 H 6.591427 2.279746 0.000000 39 H 8.314088 4.705931 2.453801 0.000000 40 H 6.590669 6.321156 4.956566 4.303186 0.000000 41 H 4.194770 4.776277 4.296264 4.955353 2.475341 42 H 2.491778 7.491341 8.824369 10.690126 8.997717 43 H 3.227615 6.971415 8.518972 10.597360 9.609594 41 42 43 41 H 0.000000 42 H 6.657719 0.000000 43 H 7.235477 1.775805 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): 0.3258618 0.0643692 0.0619615 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 2863.8728599487 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 = 2863.8387119680 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000001 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2662 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2055 652. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001419 -0.000000095 -0.000000091 2 9 -0.000000342 -0.000001675 0.000000048 3 9 -0.000001236 0.000001176 0.000000113 4 8 0.000000790 0.000000646 0.000000099 5 1 0.000001182 0.000000538 -0.000000460 6 7 -0.000000144 0.000001559 0.000000048 7 7 0.000001031 0.000001722 -0.000000206 8 7 0.000000504 0.000001779 0.000000602 9 7 0.000000074 -0.000000289 -0.000000043 10 7 -0.000000869 -0.000002143 -0.000000054 11 6 0.000000670 0.000001713 -0.000000734 12 6 -0.000000470 0.000002156 0.000000091 13 6 0.000000236 0.000001536 0.000000071 14 6 0.000001065 0.000001639 0.000000034 15 6 -0.000000834 -0.000000323 0.000000152 16 6 0.000000149 -0.000000605 -0.000000073 17 6 -0.000000285 -0.000000626 -0.000000009 18 6 -0.000001394 -0.000001080 0.000000060 19 6 -0.000001565 -0.000000214 0.000000296 20 6 -0.000000726 0.000000662 -0.000000086 21 6 -0.000000275 0.000000561 0.000000105 22 6 0.000000533 0.000000091 -0.000000122 23 6 0.000000992 -0.000000663 -0.000000007 24 6 0.000000589 -0.000000554 -0.000000083 25 6 0.000000220 -0.000000982 0.000000028 26 6 0.000000541 -0.000001119 0.000000015 27 6 0.000000456 -0.000001785 -0.000000329 28 6 -0.000000363 -0.000001445 0.000000063 29 6 -0.000000840 -0.000001166 -0.000000084 30 6 -0.000000518 -0.000000703 0.000000110 31 6 -0.000000986 -0.000001306 0.000000414 32 1 0.000001059 0.000001450 -0.000000146 33 1 -0.000000711 0.000002420 0.000000014 34 1 0.000000566 -0.000000646 -0.000000030 35 1 -0.000001600 -0.000001311 0.000000170 36 1 -0.000000430 0.000001018 -0.000000010 37 1 0.000001645 -0.000001137 -0.000000119 38 1 0.000001201 -0.000001306 -0.000000113 39 1 0.000000661 -0.000001811 0.000000006 40 1 -0.000001457 -0.000000967 0.000000172 41 1 -0.000000935 -0.000000534 0.000000110 42 1 -0.000000269 0.000001843 0.000000018 43 1 0.000000668 0.000001977 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000905 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 0.000000110 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= 2.91D-11 DEPred=-5.73D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.27184689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49827 0.50173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77288 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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D91 0.00899 -0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13400 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 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000205 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.383682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726948 5.241219 7.313463 2 9 0 -1.081508 8.017192 3.886926 3 9 0 3.942228 9.708326 4.065596 4 8 0 3.113873 5.632783 4.849592 5 1 0 3.282218 5.418407 3.910328 6 7 0 5.206602 7.486687 0.927439 7 7 0 4.349679 6.049033 2.434247 8 7 0 4.957407 7.084177 3.062046 9 7 0 2.067102 7.504717 8.473853 10 7 0 -0.540299 9.410991 15.373964 11 6 0 4.523226 6.339414 1.157373 12 6 0 5.457261 7.928537 2.149198 13 6 0 4.960820 7.154157 4.513296 14 6 0 3.562571 6.916582 5.053937 15 6 0 2.450206 8.030541 4.955528 16 6 0 1.092331 7.559631 4.617181 17 6 0 0.152965 8.435586 4.211320 18 6 0 0.395516 9.854175 4.353815 19 6 0 1.685220 10.264600 4.333247 20 6 0 2.693365 9.394641 4.472604 21 6 0 3.119384 7.537978 6.306973 22 6 0 2.338103 6.871788 7.369182 23 6 0 1.066712 5.465524 8.879431 24 6 0 1.345896 6.720249 9.346062 25 6 0 0.942437 7.281840 10.649986 26 6 0 0.409288 6.470505 11.659542 27 6 0 0.024199 7.012949 12.874879 28 6 0 0.174658 8.386440 13.099313 29 6 0 0.712825 9.206875 12.101846 30 6 0 1.092305 8.653143 10.889228 31 6 0 -0.220652 8.953033 14.357306 32 1 0 4.143885 5.700334 0.373410 33 1 0 5.982969 8.833394 2.414334 34 1 0 0.856070 6.508061 4.713167 35 1 0 -0.443270 10.491859 4.628127 36 1 0 3.765239 8.310256 6.711900 37 1 0 0.508604 4.673551 9.356824 38 1 0 0.301105 5.402511 11.506882 39 1 0 -0.386305 6.377532 13.651162 40 1 0 0.830009 10.270096 12.277866 41 1 0 1.509436 9.282303 10.112236 42 1 0 5.360590 8.120250 4.807239 43 1 0 5.603782 6.364130 4.909153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228251 0.000000 3 F 5.950727 5.303751 0.000000 4 O 2.854390 4.920707 4.232124 0.000000 5 H 3.745876 5.079009 4.343170 0.978015 0.000000 6 N 7.611269 6.969959 4.047512 4.816613 4.108365 7 N 5.598037 5.956653 4.027126 2.744881 1.927687 8 N 5.648620 6.165991 2.987283 2.949658 2.510106 9 N 2.566249 5.587153 5.273018 4.211310 5.162844 10 N 9.354095 11.583938 12.168017 11.763938 12.726638 11 C 6.850010 6.455884 4.488306 4.014733 3.157074 12 C 6.914228 6.766318 3.022508 4.249010 3.759408 13 C 4.685957 6.135707 2.785991 2.416379 2.488796 14 C 3.358840 4.913322 2.985766 1.375218 1.905510 15 C 3.723342 3.689864 2.415175 2.490164 2.933927 16 C 3.612162 2.338420 3.611516 2.802390 3.143261 17 C 4.722785 1.343208 3.999952 4.126750 4.357314 18 C 5.640176 2.402934 3.561391 5.045335 5.310909 19 C 5.841043 3.592329 2.339906 4.874565 5.120044 20 C 5.123998 4.060795 1.350449 3.804013 4.058736 21 C 2.868275 4.871732 3.226648 2.398699 3.203592 22 C 1.742231 5.013163 4.640350 2.912951 3.868765 23 C 1.714200 6.004246 7.031570 4.523101 5.440834 24 C 2.542478 6.113634 6.599460 4.952431 5.915348 25 C 3.988982 7.097611 7.631564 6.409297 7.373598 26 C 4.704868 8.064011 8.979598 7.375092 8.331324 27 C 6.080110 9.111224 10.010968 8.709545 9.670596 28 C 6.765950 9.304965 9.876741 9.180387 10.144141 29 C 6.299483 8.492343 8.675357 8.434118 9.383775 30 C 4.982981 7.359493 7.469768 7.048867 7.997768 31 C 8.196733 10.547309 11.127414 10.608475 11.571647 32 H 7.363199 6.709497 5.453156 4.593657 3.651265 33 H 7.417472 7.262337 2.767091 4.940253 4.603714 34 H 3.020738 2.591208 4.492818 2.425365 2.778145 35 H 6.284114 2.660959 4.490318 6.026021 6.335172 36 H 3.733028 5.617590 2.998141 3.325858 4.055232 37 H 2.445800 6.605164 8.070678 5.293647 6.157278 38 H 4.432134 8.173856 9.336518 7.230782 8.160571 39 H 6.776687 9.925326 11.032383 9.501239 10.452838 40 H 7.123160 8.895918 8.800163 9.049860 9.978372 41 H 4.920447 6.860611 6.531602 6.602169 7.519050 42 H 5.270041 6.508320 2.254722 3.352167 3.524775 43 H 4.698029 6.962088 3.828315 2.595778 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173442 6.618611 6.149664 0.000000 10 N 15.666266 14.235551 13.682915 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400822 12 C 1.323162 2.200120 1.340183 7.188467 14.596672 13 C 3.609621 2.432537 1.452941 4.917571 12.381830 14 C 4.478376 2.869661 2.437476 3.778644 11.382380 15 C 4.911110 3.727094 3.281301 3.577970 10.926691 16 C 5.526911 4.202074 4.193247 3.978330 11.036367 17 C 6.101109 5.144515 5.121504 4.764412 11.226605 18 C 6.363300 5.813712 5.491120 5.028803 11.068688 19 C 5.631737 5.336342 4.736903 4.990732 11.295088 20 C 4.746034 4.253395 3.528995 4.469229 11.370862 21 C 5.770485 4.327654 3.756836 2.409102 9.955490 22 C 7.078308 5.392304 5.045521 1.301667 8.877460 23 C 9.190102 7.256635 7.183280 2.307289 7.767120 24 C 9.293315 7.566137 7.257019 1.377054 6.865378 25 C 10.618521 8.979280 8.586960 2.459695 5.389598 26 C 11.799360 10.040438 9.745713 3.737186 4.831677 27 C 13.031618 11.342209 10.983320 4.876917 3.509229 28 C 13.201687 11.689222 11.194522 5.074807 2.595170 29 C 12.166366 10.800979 10.209814 4.230100 3.509806 30 C 10.840909 9.427544 8.869355 2.846604 4.832451 31 C 14.559072 13.095055 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147048 33 H 2.151098 3.228110 2.128630 7.336018 14.520284 34 H 5.849494 4.196366 4.458596 4.074638 11.136850 35 H 7.392375 6.893778 6.575122 5.478557 10.800495 36 H 6.017955 4.873706 4.030629 2.576246 9.735535 37 H 10.051839 8.035414 8.076336 3.350232 7.729781 38 H 11.846194 9.955986 9.788994 4.091123 5.632957 39 H 13.942882 12.180174 11.882087 5.839031 3.491938 40 H 12.479348 11.273965 10.588524 4.862946 3.493083 41 H 10.062493 8.801848 8.150180 2.480948 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171367 43 H 4.155952 2.792350 2.085203 5.149381 12.511809 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612674 1.517839 0.000000 15 C 4.645783 4.114398 2.695700 1.577322 0.000000 16 C 5.022971 5.027887 3.891068 2.589663 1.476503 17 C 5.728848 5.713581 4.984849 3.826590 2.448515 18 C 6.293549 5.847194 5.306366 4.376055 2.812374 19 C 5.792023 4.945256 4.520711 3.905518 2.442019 20 C 4.865548 3.897024 3.187910 2.689655 1.467348 21 C 5.470440 4.785948 2.599130 1.467190 1.586449 22 C 6.606418 6.172042 3.887732 2.619482 2.679739 23 C 8.505372 8.404724 6.089227 4.792628 4.887779 24 C 8.791763 8.376046 6.050751 4.834722 4.713084 25 C 10.189206 9.647033 7.336393 6.189852 5.938078 26 C 11.279948 10.865291 8.500156 7.333225 7.179336 27 C 12.569600 12.058055 9.711140 8.584666 8.344886 28 C 12.872851 12.166371 9.906844 8.852486 8.463216 29 C 11.938299 11.099506 8.935614 7.939742 7.447960 30 C 10.575139 9.796225 7.606897 6.570273 6.118850 31 C 14.267923 13.502822 11.268901 10.247564 9.817225 32 H 1.080241 3.137399 4.463143 4.870782 5.412413 33 H 3.151307 1.079551 2.875807 4.062019 4.425229 34 H 5.110787 5.455516 4.160091 2.758290 2.217646 35 H 7.345408 6.894344 6.352766 5.386157 3.812805 36 H 5.942351 4.881280 2.756780 2.175371 2.211875 37 H 9.280264 9.329203 7.031031 5.733475 5.866056 38 H 11.216793 10.978753 8.584372 7.387156 7.378714 39 H 13.423849 12.994155 10.615813 9.476100 9.294745 40 H 12.359429 11.379116 9.330660 8.420101 7.826703 41 H 9.896115 8.990438 6.912972 5.949654 5.389211 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175876 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741271 4.074193 3.658810 2.644541 22 C 3.098159 4.146370 4.664838 4.599384 3.857610 23 C 4.748970 5.607804 6.339713 6.639388 6.124057 24 C 4.809489 5.543559 5.970531 6.148649 5.720021 25 C 6.041057 6.588688 6.823327 7.024939 6.759417 26 C 7.158743 7.707351 8.051277 8.348518 8.088242 27 C 8.344420 8.780532 8.989937 9.289333 9.132093 28 C 8.571599 8.888156 8.870556 9.091380 9.043255 29 C 7.673177 7.947876 7.781495 7.900346 7.884359 30 C 6.366659 6.747159 6.681288 6.777111 6.654793 31 C 9.926507 10.166041 10.062880 10.287581 10.314739 32 H 5.547842 6.175645 6.866460 6.523639 5.705725 33 H 5.513016 6.113620 6.001933 4.919474 3.920837 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477891 4.395126 4.393095 3.715364 2.709104 37 H 5.579823 6.384012 7.202899 7.607929 7.135648 38 H 7.262727 7.902324 8.425711 8.775918 8.434517 39 H 9.230197 9.676622 9.956854 10.306505 10.140672 40 H 8.130285 8.300180 7.946846 7.990518 8.072213 41 H 5.773838 6.113735 5.892985 5.864514 5.763658 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093777 4.721075 3.028401 2.508345 1.400613 27 C 7.279644 5.973841 4.409645 3.779564 2.421903 28 C 7.451657 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950445 3.765425 2.422061 30 C 5.133197 4.137145 3.768403 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295531 7.319424 9.048564 9.453965 10.879266 33 H 5.003084 6.456273 8.792588 8.603295 9.779582 34 H 2.953564 3.063190 4.299884 4.663547 5.987654 35 H 4.923052 5.324878 6.754085 6.299608 6.963274 36 H 1.085130 2.130241 4.480261 3.914097 4.953218 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288241 4.840320 2.737449 2.738095 2.162743 39 H 8.220317 6.865127 5.070743 4.653155 3.404466 40 H 6.953939 6.157762 5.889763 4.632821 3.404748 41 H 4.484933 3.744545 4.035296 2.679157 2.147676 42 H 2.758848 4.154231 6.485962 6.219219 7.372970 43 H 3.082864 4.119965 6.095540 6.159755 7.451676 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228057 13.598475 12.713151 11.340796 33 H 11.050929 12.175547 12.169840 11.034572 9.786466 34 H 6.960829 8.219517 8.620909 7.867445 6.542240 35 H 8.144872 8.962714 8.750749 7.670998 6.703749 36 H 6.255099 7.325347 7.327833 6.258808 4.971139 37 H 2.922570 4.252545 5.282356 5.303572 4.304199 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144488 1.083308 42 H 8.613426 9.736015 9.783825 8.717440 7.449351 43 H 8.518324 9.747077 10.032140 9.150819 7.832899 31 32 33 34 35 31 C 0.000000 32 H 15.005951 0.000000 33 H 13.458595 4.166973 0.000000 34 H 10.007329 5.504148 6.080863 0.000000 35 H 9.852637 7.880566 6.996280 4.191200 0.000000 36 H 8.645966 6.865240 4.864264 3.963092 5.178132 37 H 6.621978 9.745321 9.770933 5.004969 7.557734 38 H 4.582941 11.781759 11.257396 6.905418 8.589111 39 H 2.675683 14.045637 13.147821 9.024870 9.916959 40 H 2.676306 13.174998 11.220801 8.448565 7.758152 41 H 4.595894 10.705865 8.914690 6.105182 5.945716 42 H 11.092680 5.195691 2.573310 4.785259 6.272273 43 H 11.397106 4.810914 3.530604 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591439 2.279734 0.000000 39 H 8.314091 4.705927 2.453800 0.000000 40 H 6.590640 6.321163 4.956566 4.303187 0.000000 41 H 4.194736 4.776286 4.296264 4.955353 2.475341 42 H 2.491782 7.491344 8.824382 10.690128 8.997681 43 H 3.227621 6.971418 8.518986 10.597360 9.609548 41 42 43 41 H 0.000000 42 H 6.657683 0.000000 43 H 7.235431 1.775805 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): 0.3258608 0.0643690 0.0619615 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 2863.8722488785 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 = 2863.8381009085 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000005 -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 3.44D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2448 2227. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001330 -0.000000285 -0.000000121 2 9 -0.000000257 -0.000001669 0.000000021 3 9 -0.000001159 0.000001162 0.000000097 4 8 0.000001055 0.000000619 -0.000000085 5 1 0.000001201 0.000000784 -0.000000130 6 7 -0.000000017 0.000001966 -0.000000018 7 7 0.000000856 0.000001479 -0.000000117 8 7 0.000000372 0.000001752 0.000000085 9 7 0.000000035 -0.000000152 0.000000010 10 7 -0.000000986 -0.000001963 0.000000100 11 6 0.000000728 0.000001627 -0.000000168 12 6 -0.000000278 0.000002112 -0.000000047 13 6 0.000000200 0.000001680 -0.000000047 14 6 0.000000476 0.000001030 0.000000013 15 6 -0.000000324 0.000000087 -0.000000042 16 6 -0.000000008 -0.000000457 -0.000000020 17 6 -0.000000424 -0.000000959 0.000000088 18 6 -0.000001239 -0.000000857 0.000000126 19 6 -0.000001609 -0.000000069 0.000000148 20 6 -0.000001007 0.000000374 0.000000123 21 6 -0.000000039 0.000000586 -0.000000019 22 6 0.000000430 0.000000055 -0.000000006 23 6 0.000001180 -0.000000713 -0.000000122 24 6 0.000000545 -0.000000542 -0.000000054 25 6 0.000000178 -0.000000891 -0.000000005 26 6 0.000000623 -0.000001216 -0.000000071 27 6 0.000000346 -0.000001570 -0.000000038 28 6 -0.000000415 -0.000001444 0.000000029 29 6 -0.000000873 -0.000001057 0.000000045 30 6 -0.000000556 -0.000000804 0.000000080 31 6 -0.000000765 -0.000001683 0.000000137 32 1 0.000001038 0.000001453 -0.000000087 33 1 -0.000000694 0.000002366 0.000000067 34 1 0.000000604 -0.000000617 -0.000000052 35 1 -0.000001624 -0.000001360 0.000000142 36 1 -0.000000438 0.000000923 0.000000037 37 1 0.000001647 -0.000001063 -0.000000152 38 1 0.000001251 -0.000001271 -0.000000091 39 1 0.000000718 -0.000001778 -0.000000039 40 1 -0.000001504 -0.000001025 0.000000143 41 1 -0.000000957 -0.000000534 0.000000091 42 1 -0.000000296 0.000001892 0.000000023 43 1 0.000000660 0.000002032 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 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 0.000000078 RMS 0.000000023 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= -3.00D-11 DEPred=-4.38D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-6.10487021D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 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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 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 -0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11317 0.00000 0.00000 0.00000 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.253844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726942 5.241221 7.313460 2 9 0 -1.081508 8.017196 3.886918 3 9 0 3.942229 9.708328 4.065598 4 8 0 3.113871 5.632785 4.849591 5 1 0 3.282220 5.418406 3.910329 6 7 0 5.206601 7.486684 0.927440 7 7 0 4.349689 6.049025 2.434251 8 7 0 4.957409 7.084175 3.062048 9 7 0 2.067098 7.504718 8.473852 10 7 0 -0.540290 9.410987 15.373969 11 6 0 4.523233 6.339406 1.157376 12 6 0 5.457257 7.928538 2.149199 13 6 0 4.960819 7.154158 4.513298 14 6 0 3.562569 6.916583 5.053937 15 6 0 2.450205 8.030542 4.955526 16 6 0 1.092330 7.559634 4.617176 17 6 0 0.152965 8.435589 4.211315 18 6 0 0.395517 9.854177 4.353812 19 6 0 1.685221 10.264603 4.333247 20 6 0 2.693365 9.394643 4.472604 21 6 0 3.119381 7.537980 6.306972 22 6 0 2.338098 6.871790 7.369180 23 6 0 1.066706 5.465526 8.879428 24 6 0 1.345892 6.720250 9.346061 25 6 0 0.942436 7.281841 10.649985 26 6 0 0.409291 6.470503 11.659543 27 6 0 0.024205 7.012947 12.874882 28 6 0 0.174661 8.386437 13.099315 29 6 0 0.712823 9.206874 12.101847 30 6 0 1.092301 8.653144 10.889228 31 6 0 -0.220645 8.953029 14.357310 32 1 0 4.143898 5.700322 0.373414 33 1 0 5.982958 8.833398 2.414334 34 1 0 0.856069 6.508064 4.713161 35 1 0 -0.443270 10.491862 4.628124 36 1 0 3.765235 8.310258 6.711899 37 1 0 0.508598 4.673553 9.356822 38 1 0 0.301111 5.402509 11.506884 39 1 0 -0.386294 6.377529 13.651166 40 1 0 0.830005 10.270096 12.277867 41 1 0 1.509428 9.282304 10.112234 42 1 0 5.360589 8.120251 4.807241 43 1 0 5.603780 6.364132 4.909158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228252 0.000000 3 F 5.950727 5.303751 0.000000 4 O 2.854390 4.920707 4.232125 0.000000 5 H 3.745876 5.079013 4.343173 0.978015 0.000000 6 N 7.611267 6.969954 4.047515 4.816610 4.108362 7 N 5.598038 5.956663 4.027135 2.744881 1.927687 8 N 5.648619 6.165992 2.987287 2.949657 2.510104 9 N 2.566249 5.587156 5.273017 4.211309 5.162844 10 N 9.354095 11.583950 12.168017 11.763938 12.726639 11 C 6.850009 6.455889 4.488314 4.014732 3.157072 12 C 6.914225 6.766311 3.022507 4.249007 3.759405 13 C 4.685957 6.135707 2.785992 2.416379 2.488795 14 C 3.358840 4.913322 2.985766 1.375219 1.905511 15 C 3.723342 3.689864 2.415175 2.490164 2.933929 16 C 3.612162 2.338420 3.611516 2.802390 3.143264 17 C 4.722784 1.343208 3.999952 4.126751 4.357318 18 C 5.640175 2.402934 3.561391 5.045335 5.310913 19 C 5.841042 3.592329 2.339906 4.874566 5.120048 20 C 5.123997 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871732 3.226647 2.398699 3.203593 22 C 1.742231 5.013164 4.640349 2.912951 3.868765 23 C 1.714200 6.004249 7.031569 4.523101 5.440834 24 C 2.542478 6.113639 6.599459 4.952431 5.915349 25 C 3.988982 7.097617 7.631563 6.409297 7.373598 26 C 4.704868 8.064021 8.979597 7.375091 8.331324 27 C 6.080110 9.111235 10.010967 8.709544 9.670596 28 C 6.765950 9.304975 9.876741 9.180387 10.144142 29 C 6.299483 8.492350 8.675356 8.434118 9.383776 30 C 4.982981 7.359498 7.469767 7.048867 7.997769 31 C 8.196733 10.547321 11.127413 10.608475 11.571648 32 H 7.363198 6.709506 5.453165 4.593657 3.651264 33 H 7.417469 7.262325 2.767084 4.940250 4.603711 34 H 3.020739 2.591208 4.492818 2.425365 2.778147 35 H 6.284113 2.660959 4.490318 6.026021 6.335176 36 H 3.733028 5.617590 2.998139 3.325857 4.055232 37 H 2.445800 6.605167 8.070677 5.293647 6.157278 38 H 4.432134 8.173867 9.336517 7.230780 8.160570 39 H 6.776687 9.925340 11.032382 9.501238 10.452838 40 H 7.123160 8.895923 8.800163 9.049860 9.978374 41 H 4.920447 6.860613 6.531602 6.602169 7.519051 42 H 5.270042 6.508319 2.254722 3.352167 3.524774 43 H 4.698029 6.962088 3.828315 2.595779 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618613 6.149664 0.000000 10 N 15.666266 14.235554 13.682914 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188465 14.596670 13 C 3.609621 2.432537 1.452941 4.917570 12.381827 14 C 4.478374 2.869664 2.437476 3.778644 11.382379 15 C 4.911108 3.727100 3.281302 3.577971 10.926694 16 C 5.526907 4.202081 4.193247 3.978333 11.036374 17 C 6.101106 5.144524 5.121505 4.764415 11.226614 18 C 6.363300 5.813723 5.491123 5.028804 11.068695 19 C 5.631738 5.336353 4.736907 4.990732 11.295092 20 C 4.746035 4.253404 3.528998 4.469229 11.370864 21 C 5.770484 4.327657 3.756836 2.409102 9.955490 22 C 7.078306 5.392306 5.045521 1.301668 8.877460 23 C 9.190099 7.256636 7.183280 2.307289 7.767120 24 C 9.293313 7.566139 7.257019 1.377054 6.865378 25 C 10.618519 8.979282 8.586960 2.459695 5.389598 26 C 11.799358 10.040438 9.745711 3.737186 4.831677 27 C 13.031616 11.342210 10.983318 4.876917 3.509229 28 C 13.201686 11.689224 11.194521 5.074807 2.595170 29 C 12.166366 10.800982 10.209815 4.230100 3.509806 30 C 10.840909 9.427547 8.869356 2.846604 4.832451 31 C 14.559072 13.095057 12.565341 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147052 33 H 2.151098 3.228110 2.128630 7.336014 14.520279 34 H 5.849488 4.196371 4.458595 4.074642 11.136858 35 H 7.392374 6.893789 6.575124 5.478558 10.800504 36 H 6.017954 4.873708 4.030629 2.576245 9.735533 37 H 10.051836 8.035415 8.076336 3.350232 7.729781 38 H 11.846191 9.955985 9.788992 4.091122 5.632957 39 H 13.942880 12.180174 11.882085 5.839030 3.491938 40 H 12.479349 11.273969 10.588525 4.862946 3.493083 41 H 10.062494 8.801852 8.150182 2.480949 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171365 43 H 4.155953 2.792347 2.085203 5.149379 12.511803 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645787 4.114394 2.695700 1.577322 0.000000 16 C 5.022974 5.027881 3.891068 2.589664 1.476503 17 C 5.728854 5.713575 4.984849 3.826590 2.448515 18 C 6.293557 5.847189 5.306367 4.376055 2.812374 19 C 5.792032 4.945252 4.520712 3.905518 2.442019 20 C 4.865555 3.897021 3.187911 2.689655 1.467348 21 C 5.470441 4.785946 2.599130 1.467190 1.586450 22 C 6.606418 6.172039 3.887731 2.619482 2.679739 23 C 8.505372 8.404722 6.089227 4.792628 4.887779 24 C 8.791764 8.376044 6.050750 4.834722 4.713085 25 C 10.189207 9.647030 7.336391 6.189852 5.938080 26 C 11.279948 10.865287 8.500153 7.333224 7.179338 27 C 12.569601 12.058052 9.711137 8.584665 8.344889 28 C 12.872853 12.166369 9.906841 8.852486 8.463219 29 C 11.938302 11.099504 8.935613 7.939743 7.447963 30 C 10.575142 9.796224 7.606896 6.570273 6.118852 31 C 14.267925 13.502819 11.268899 10.247564 9.817228 32 H 1.080241 3.137399 4.463143 4.870784 5.412418 33 H 3.151307 1.079551 2.875807 4.062015 4.425221 34 H 5.110788 5.455509 4.160091 2.758290 2.217646 35 H 7.345416 6.894340 6.352766 5.386157 3.812805 36 H 5.942352 4.881279 2.756780 2.175371 2.211875 37 H 9.280263 9.329200 7.031031 5.733476 5.866057 38 H 11.216791 10.978749 8.584369 7.387154 7.378716 39 H 13.423849 12.994151 10.615809 9.476099 9.294748 40 H 12.359433 11.379115 9.330660 8.420102 7.826706 41 H 9.896119 8.990438 6.912973 5.949655 5.389212 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074192 3.658809 2.644540 22 C 3.098160 4.146371 4.664837 4.599383 3.857610 23 C 4.748972 5.607805 6.339713 6.639388 6.124057 24 C 4.809492 5.543562 5.970533 6.148649 5.720021 25 C 6.041062 6.588693 6.823330 7.024941 6.759418 26 C 7.158749 7.707358 8.051283 8.348521 8.088243 27 C 8.344427 8.780540 8.989944 9.289336 9.132095 28 C 8.571605 8.888163 8.870562 9.091384 9.043257 29 C 7.673182 7.947881 7.781499 7.900348 7.884361 30 C 6.366663 6.747163 6.681291 6.777112 6.654794 31 C 9.926513 10.166049 10.062887 10.287585 10.314741 32 H 5.547848 6.175655 6.866472 6.523651 5.705735 33 H 5.513006 6.113608 6.001922 4.919463 3.920828 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393093 3.715362 2.709103 37 H 5.579825 6.384014 7.202900 7.607929 7.135648 38 H 7.262733 7.902332 8.425717 8.775921 8.434519 39 H 9.230205 9.676632 9.956863 10.306510 10.140675 40 H 8.130289 8.300184 7.946849 7.990520 8.072215 41 H 5.773840 6.113736 5.892984 5.864513 5.763658 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093776 4.721074 3.028401 2.508345 1.400613 27 C 7.279643 5.973841 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209118 4.270232 2.794428 29 C 6.492865 5.521981 4.950444 3.765425 2.422061 30 C 5.133197 4.137145 3.768402 2.486312 1.400061 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295533 7.319426 9.048564 9.453967 10.879268 33 H 5.003080 6.456269 8.792584 8.603291 9.779578 34 H 2.953565 3.063192 4.299888 4.663552 5.987660 35 H 4.923051 5.324878 6.754085 6.299610 6.963278 36 H 1.085130 2.130241 4.480261 3.914097 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288240 4.840320 2.737449 2.738095 2.162743 39 H 8.220316 6.865126 5.070744 4.653155 3.404466 40 H 6.953940 6.157762 5.889762 4.632821 3.404748 41 H 4.484934 3.744545 4.035295 2.679158 2.147676 42 H 2.758849 4.154232 6.485963 6.219219 7.372969 43 H 3.082863 4.119964 6.095538 6.159752 7.451673 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912900 13.228059 13.598479 12.713155 11.340800 33 H 11.050924 12.175542 12.169836 11.034569 9.786462 34 H 6.960837 8.219525 8.620916 7.867450 6.542245 35 H 8.144878 8.962723 8.750757 7.671002 6.703751 36 H 6.255097 7.325345 7.327831 6.258808 4.971139 37 H 2.922571 4.252546 5.282356 5.303572 4.304198 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871446 3.392172 2.144487 1.083308 42 H 8.613424 9.736013 9.783824 8.717440 7.449351 43 H 8.518318 9.747071 10.032135 9.150816 7.832897 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458591 4.166973 0.000000 34 H 10.007336 5.504150 6.080854 0.000000 35 H 9.852646 7.880578 6.996269 4.191200 0.000000 36 H 8.645964 6.865242 4.864261 3.963093 5.178130 37 H 6.621978 9.745320 9.770930 5.004973 7.557735 38 H 4.582942 11.781759 11.257391 6.905425 8.589119 39 H 2.675683 14.045638 13.147816 9.024879 9.916969 40 H 2.676306 13.175003 11.220798 8.448570 7.758155 41 H 4.595894 10.705870 8.914688 6.105185 5.945715 42 H 11.092679 5.195692 2.573310 4.785259 6.272272 43 H 11.397101 4.810912 3.530608 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591436 2.279736 0.000000 39 H 8.314088 4.705928 2.453800 0.000000 40 H 6.590640 6.321163 4.956566 4.303187 0.000000 41 H 4.194737 4.776285 4.296264 4.955353 2.475341 42 H 2.491783 7.491344 8.824378 10.690125 8.997682 43 H 3.227620 6.971417 8.518979 10.597353 9.609545 41 42 43 41 H 0.000000 42 H 6.657685 0.000000 43 H 7.235431 1.775805 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): 0.3258605 0.0643690 0.0619615 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 2863.8720355318 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 = 2863.8378875671 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000011 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 3.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1867 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3256 2722. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001296 -0.000000299 -0.000000132 2 9 -0.000000245 -0.000001655 0.000000061 3 9 -0.000001212 0.000001155 0.000000068 4 8 0.000001089 0.000000624 -0.000000134 5 1 0.000001193 0.000000815 -0.000000084 6 7 0.000000056 0.000001986 -0.000000036 7 7 0.000000734 0.000001546 -0.000000108 8 7 0.000000324 0.000001717 0.000000027 9 7 0.000000075 -0.000000143 0.000000047 10 7 -0.000001005 -0.000001958 0.000000061 11 6 0.000000638 0.000001675 -0.000000085 12 6 -0.000000123 0.000002035 -0.000000043 13 6 0.000000242 0.000001704 -0.000000064 14 6 0.000000415 0.000000907 -0.000000031 15 6 -0.000000229 0.000000169 0.000000020 16 6 -0.000000010 -0.000000437 -0.000000007 17 6 -0.000000500 -0.000001040 0.000000039 18 6 -0.000001276 -0.000000816 0.000000108 19 6 -0.000001505 -0.000000100 0.000000113 20 6 -0.000000979 0.000000373 0.000000151 21 6 -0.000000044 0.000000650 -0.000000066 22 6 0.000000445 0.000000032 -0.000000002 23 6 0.000001260 -0.000000706 -0.000000100 24 6 0.000000450 -0.000000558 -0.000000029 25 6 0.000000204 -0.000000867 -0.000000022 26 6 0.000000658 -0.000001208 -0.000000099 27 6 0.000000302 -0.000001607 -0.000000045 28 6 -0.000000421 -0.000001454 -0.000000023 29 6 -0.000000828 -0.000001025 0.000000024 30 6 -0.000000554 -0.000000871 0.000000060 31 6 -0.000000780 -0.000001658 0.000000264 32 1 0.000001006 0.000001457 -0.000000096 33 1 -0.000000672 0.000002358 0.000000078 34 1 0.000000599 -0.000000629 -0.000000045 35 1 -0.000001643 -0.000001365 0.000000162 36 1 -0.000000439 0.000000921 0.000000065 37 1 0.000001645 -0.000001048 -0.000000158 38 1 0.000001201 -0.000001261 -0.000000110 39 1 0.000000660 -0.000001761 -0.000000051 40 1 -0.000001469 -0.000001028 0.000000171 41 1 -0.000000917 -0.000000541 0.000000109 42 1 -0.000000313 0.000001885 0.000000023 43 1 0.000000671 0.000002025 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 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 0.000000243 RMS 0.000000061 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= 9.09D-12 DEPred=-1.25D-12 R=-7.25D+00 Trust test=-7.25D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.55962355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 -0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 -0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16544 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A32 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 -0.00000 0.00000 -0.00000 -0.00000 2.10729 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08430 -0.00000 0.00000 -0.00000 -0.00000 2.08430 A37 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 0.00000 0.00000 0.00000 0.00000 2.16551 A40 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 -0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02676 0.00000 0.00000 0.00000 0.00000 2.02676 A46 2.12873 -0.00000 0.00000 0.00000 0.00000 2.12873 A47 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A48 1.94700 0.00000 0.00000 -0.00000 -0.00000 1.94700 A49 1.99236 0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 -0.00000 0.00000 0.00000 0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 -0.00000 0.00000 0.00000 0.00000 2.24907 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20779 -0.00000 0.00000 0.00000 0.00000 2.20779 A58 2.11816 -0.00000 0.00000 0.00000 0.00000 2.11816 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A75 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13211 0.00000 0.00000 0.00001 0.00001 3.13211 D3 -0.00752 -0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 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-2.57334 -0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 -0.00000 0.00000 0.00000 0.00000 2.28091 D62 -0.05633 -0.00000 0.00000 0.00000 0.00000 -0.05632 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12893 D64 -0.20708 0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 0.00000 0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 -0.00000 -0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 -0.00000 -0.00000 0.46074 D69 0.48318 -0.00000 0.00000 -0.00000 -0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 0.00000 0.00000 0.00000 0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05159 0.00000 0.00000 -0.00002 -0.00002 -0.05160 D76 3.07315 0.00000 0.00000 -0.00001 -0.00001 3.07314 D77 1.28490 -0.00000 0.00000 -0.00002 -0.00002 1.28488 D78 -1.87355 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000216 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.044035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726951 5.241221 7.313467 2 9 0 -1.081510 8.017139 3.886905 3 9 0 3.942207 9.708325 4.065586 4 8 0 3.113889 5.632780 4.849603 5 1 0 3.282220 5.418410 3.910335 6 7 0 5.206618 7.486706 0.927445 7 7 0 4.349653 6.049069 2.434246 8 7 0 4.957408 7.084194 3.062050 9 7 0 2.067106 7.504718 8.473857 10 7 0 -0.540291 9.410998 15.373969 11 6 0 4.523210 6.339451 1.157373 12 6 0 5.457287 7.928544 2.149207 13 6 0 4.960822 7.154169 4.513301 14 6 0 3.562575 6.916585 5.053942 15 6 0 2.450199 8.030531 4.955524 16 6 0 1.092329 7.559605 4.617174 17 6 0 0.152957 8.435547 4.211301 18 6 0 0.395493 9.854139 4.353786 19 6 0 1.685193 10.264578 4.333222 20 6 0 2.693346 9.394630 4.472591 21 6 0 3.119378 7.537984 6.306973 22 6 0 2.338105 6.871790 7.369185 23 6 0 1.066717 5.465525 8.879436 24 6 0 1.345901 6.720250 9.346068 25 6 0 0.942444 7.281842 10.649992 26 6 0 0.409237 6.470518 11.659527 27 6 0 0.024149 7.012963 12.874864 28 6 0 0.174666 8.386444 13.099319 29 6 0 0.712890 9.206868 12.101873 30 6 0 1.092368 8.653135 10.889255 31 6 0 -0.220643 8.953039 14.357312 32 1 0 4.143853 5.700384 0.373407 33 1 0 5.983018 8.833385 2.414348 34 1 0 0.856078 6.508034 4.713168 35 1 0 -0.443302 10.491817 4.628089 36 1 0 3.765223 8.310272 6.711897 37 1 0 0.508613 4.673549 9.356830 38 1 0 0.301004 5.402531 11.506851 39 1 0 -0.386400 6.377555 13.651130 40 1 0 0.830119 10.270081 12.277909 41 1 0 1.509543 9.282286 10.112279 42 1 0 5.360587 8.120264 4.807246 43 1 0 5.603788 6.364145 4.909155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228240 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854390 4.920704 4.232122 0.000000 5 H 3.745873 5.078984 4.343162 0.978015 0.000000 6 N 7.611278 6.969958 4.047500 4.816625 4.108380 7 N 5.598034 5.956597 4.027088 2.744879 1.927689 8 N 5.648623 6.165979 2.987269 2.949662 2.510115 9 N 2.566248 5.587172 5.273021 4.211309 5.162840 10 N 9.354097 11.583972 12.168021 11.763938 12.726635 11 C 6.850012 6.455840 4.488271 4.014740 3.157083 12 C 6.914239 6.766337 3.022515 4.249022 3.759423 13 C 4.685960 6.135704 2.785989 2.416378 2.488801 14 C 3.358841 4.913321 2.985763 1.375219 1.905508 15 C 3.723336 3.689864 2.415176 2.490163 2.933914 16 C 3.612152 2.338420 3.611516 2.802389 3.143240 17 C 4.722775 1.343208 3.999952 4.126748 4.357291 18 C 5.640169 2.402934 3.561390 5.045333 5.310888 19 C 5.841037 3.592329 2.339906 4.874564 5.120026 20 C 5.123993 4.060795 1.350449 3.804012 4.058722 21 C 2.868276 4.871734 3.226646 2.398699 3.203589 22 C 1.742231 5.013170 4.640350 2.912951 3.868761 23 C 1.714200 6.004247 7.031568 4.523101 5.440830 24 C 2.542478 6.113649 6.599462 4.952431 5.915345 25 C 3.988983 7.097633 7.631566 6.409297 7.373594 26 C 4.704868 8.063995 8.979600 7.375094 8.331322 27 C 6.080110 9.111216 10.010970 8.709547 9.670594 28 C 6.765952 9.304996 9.876744 9.180387 10.144138 29 C 6.299485 8.492410 8.675359 8.434116 9.383771 30 C 4.982983 7.359562 7.469771 7.048864 7.997763 31 C 8.196735 10.547342 11.127417 10.608475 11.571645 32 H 7.363197 6.709429 5.453113 4.593662 3.651271 33 H 7.417488 7.262386 2.767131 4.940268 4.603732 34 H 3.020726 2.591208 4.492819 2.425365 2.778126 35 H 6.284107 2.660958 4.490318 6.026019 6.335151 36 H 3.733030 5.617592 2.998139 3.325859 4.055232 37 H 2.445799 6.605162 8.070675 5.293645 6.157274 38 H 4.432134 8.173805 9.336522 7.230787 8.160573 39 H 6.776687 9.925296 11.032385 9.501241 10.452837 40 H 7.123162 8.896013 8.800166 9.049856 9.978367 41 H 4.920450 6.860717 6.531605 6.602165 7.519044 42 H 5.270042 6.508324 2.254728 3.352166 3.524779 43 H 4.698035 6.962083 3.828316 2.595773 2.698468 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173445 6.618598 6.149662 0.000000 10 N 15.666267 14.235539 13.682911 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805206 15.400814 12 C 1.323162 2.200120 1.340183 7.188475 14.596676 13 C 3.609621 2.432539 1.452941 4.917569 12.381827 14 C 4.478381 2.869649 2.437475 3.778644 11.382380 15 C 4.911112 3.727058 3.281295 3.577975 10.926697 16 C 5.526915 4.202029 4.193239 3.978343 11.036383 17 C 6.101106 5.144459 5.121492 4.764430 11.226632 18 C 6.363291 5.813654 5.491105 5.028823 11.068717 19 C 5.631725 5.336288 4.736888 4.990746 11.295108 20 C 4.746027 4.253349 3.528982 4.469237 11.370872 21 C 5.770487 4.327639 3.756834 2.409102 9.955490 22 C 7.078313 5.392293 5.045521 1.301667 8.877460 23 C 9.190110 7.256629 7.183282 2.307288 7.767123 24 C 9.293321 7.566128 7.257019 1.377054 6.865380 25 C 10.618525 8.979269 8.586958 2.459695 5.389599 26 C 11.799368 10.040434 9.745720 3.737190 4.831678 27 C 13.031624 11.342203 10.983325 4.876920 3.509230 28 C 13.201689 11.689210 11.194518 5.074807 2.595170 29 C 12.166363 10.800961 10.209803 4.230096 3.509807 30 C 10.840908 9.427526 8.869343 2.846598 4.832452 31 C 14.559074 13.095043 12.565338 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554870 16.147035 33 H 2.151098 3.228110 2.128630 7.336034 14.520296 34 H 5.849504 4.196332 4.458593 4.074647 11.136863 35 H 7.392364 6.893720 6.575107 5.478580 10.800533 36 H 6.017954 4.873694 4.030627 2.576242 9.735530 37 H 10.051847 8.035410 8.076338 3.350232 7.729786 38 H 11.846209 9.955989 9.789011 4.091131 5.632956 39 H 13.942892 12.180172 11.882097 5.839036 3.491939 40 H 12.479342 11.273942 10.588506 4.862940 3.493084 41 H 10.062488 8.801825 8.150160 2.480937 5.648342 42 H 3.934204 3.308015 2.069228 4.966886 12.171359 43 H 4.155948 2.792365 2.085204 5.149381 12.511808 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481024 2.536745 0.000000 14 C 4.054523 3.612684 1.517839 0.000000 15 C 4.645760 4.114414 2.695700 1.577322 0.000000 16 C 5.022942 5.027906 3.891067 2.589663 1.476503 17 C 5.728805 5.713598 4.984847 3.826589 2.448515 18 C 6.293500 5.847208 5.306365 4.376054 2.812374 19 C 5.791976 4.945268 4.520710 3.905516 2.442019 20 C 4.865510 3.897036 3.187909 2.689653 1.467348 21 C 5.470431 4.785956 2.599132 1.467190 1.586449 22 C 6.606413 6.172051 3.887732 2.619482 2.679740 23 C 8.505372 8.404734 6.089229 4.792628 4.887777 24 C 8.791760 8.376055 6.050750 4.834722 4.713087 25 C 10.189200 9.647040 7.336391 6.189852 5.938082 26 C 11.279947 10.865305 8.500168 7.333230 7.179333 27 C 12.569597 12.058068 9.711149 8.584670 8.344885 28 C 12.872844 12.166377 9.906841 8.852486 8.463222 29 C 11.938287 11.099504 8.935598 7.939737 7.447974 30 C 10.575129 9.796224 7.606880 6.570267 6.118865 31 C 14.267914 13.502826 11.268898 10.247564 9.817231 32 H 1.080241 3.137399 4.463144 4.870774 5.412379 33 H 3.151307 1.079551 2.875806 4.062035 4.425265 34 H 5.110769 5.455536 4.160091 2.758291 2.217646 35 H 7.345356 6.894358 6.352765 5.386157 3.812805 36 H 5.942342 4.881285 2.756783 2.175372 2.211875 37 H 9.280265 9.329212 7.031032 5.733475 5.866053 38 H 11.216797 10.978775 8.584397 7.387167 7.378706 39 H 13.423848 12.994171 10.615829 9.476106 9.294739 40 H 12.359414 11.379108 9.330635 8.420092 7.826721 41 H 9.896101 8.990430 6.912942 5.949644 5.389234 42 H 4.146574 2.666699 1.086073 2.177740 2.915545 43 H 3.904373 3.175866 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074195 3.658811 2.644541 22 C 3.098163 4.146377 4.664845 4.599389 3.857613 23 C 4.748969 5.607805 6.339715 6.639389 6.124057 24 C 4.809497 5.543572 5.970546 6.148659 5.720026 25 C 6.041069 6.588707 6.823348 7.024953 6.759424 26 C 7.158734 7.707340 8.051269 8.348515 8.088241 27 C 8.344415 8.780527 8.989936 9.289333 9.132094 28 C 8.571614 8.888181 8.870583 9.091399 9.043264 29 C 7.673211 7.947930 7.781552 7.900384 7.884377 30 C 6.366696 6.747215 6.681348 6.777150 6.654812 31 C 9.926522 10.166067 10.062909 10.287600 10.314749 32 H 5.547797 6.175581 6.866389 6.523574 5.705675 33 H 5.513057 6.113667 6.001982 4.919522 3.920880 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395127 4.393096 3.715364 2.709104 37 H 5.579819 6.384010 7.202899 7.607929 7.135647 38 H 7.262700 7.902288 8.425680 8.775900 8.434510 39 H 9.230181 9.676601 9.956837 10.306495 10.140668 40 H 8.130333 8.300255 7.946926 7.990572 8.072238 41 H 5.773897 6.113824 5.893078 5.864576 5.763688 42 H 4.309117 5.251092 5.278646 4.281507 2.974925 43 H 4.676285 5.872756 6.294031 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721078 3.028398 2.508345 1.400614 27 C 7.279648 5.973844 4.409644 3.779564 2.421903 28 C 7.451656 6.309443 5.209121 4.270233 2.794429 29 C 6.492859 5.521978 4.950448 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486312 1.400060 31 C 8.829840 7.727399 6.620210 5.705433 4.229645 32 H 6.295517 7.319415 9.048561 9.453957 10.879256 33 H 5.003102 6.456289 8.792603 8.603310 9.779597 34 H 2.953564 3.063193 4.299882 4.663553 5.987663 35 H 4.923055 5.324887 6.754089 6.299626 6.963300 36 H 1.085130 2.130240 4.480262 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288252 4.840328 2.737443 2.738097 2.162744 39 H 8.220323 6.865131 5.070741 4.653156 3.404466 40 H 6.953930 6.157757 5.889768 4.632821 3.404748 41 H 4.484921 3.744538 4.035302 2.679158 2.147676 42 H 2.758849 4.154229 6.485961 6.219216 7.372965 43 H 3.082870 4.119968 6.095544 6.159757 7.451677 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912891 13.228048 13.598463 12.713137 11.340783 33 H 11.050951 12.175568 12.169853 11.034577 9.786471 34 H 6.960817 8.219509 8.620921 7.867475 6.542274 35 H 8.144863 8.962713 8.750784 7.671071 6.703823 36 H 6.255108 7.325353 7.327828 6.258791 4.971120 37 H 2.922564 4.252543 5.282360 5.303580 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613436 9.736023 9.783818 8.717418 7.449327 43 H 8.518345 9.747094 10.032140 9.150800 7.832878 31 32 33 34 35 31 C 0.000000 32 H 15.005938 0.000000 33 H 13.458608 4.166973 0.000000 34 H 10.007342 5.504116 6.080901 0.000000 35 H 9.852674 7.880491 6.996330 4.191199 0.000000 36 H 8.645961 6.865226 4.864278 3.963093 5.178134 37 H 6.621983 9.745319 9.770947 5.004964 7.557736 38 H 4.582941 11.781756 11.257427 6.905387 8.589073 39 H 2.675684 14.045628 13.147847 9.024851 9.916937 40 H 2.676307 13.174982 11.220798 8.448609 7.758255 41 H 4.595895 10.705851 8.914687 6.105235 5.945831 42 H 11.092673 5.195690 2.573311 4.785263 6.272279 43 H 11.397106 4.810925 3.530585 4.753932 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591460 2.279716 0.000000 39 H 8.314104 4.705921 2.453799 0.000000 40 H 6.590613 6.321174 4.956566 4.303187 0.000000 41 H 4.194700 4.776297 4.296265 4.955353 2.475340 42 H 2.491783 7.491342 8.824406 10.690144 8.997648 43 H 3.227632 6.971422 8.519026 10.597389 9.609516 41 42 43 41 H 0.000000 42 H 6.657643 0.000000 43 H 7.235392 1.775806 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): 0.3258610 0.0643689 0.0619616 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 2863.8725521975 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 = 2863.8384042166 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000066 -0.000050 0.000032 Rot= 1.000000 0.000001 -0.000000 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2496 1744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001372 -0.000000309 -0.000000084 2 9 -0.000000299 -0.000001675 -0.000000005 3 9 -0.000001059 0.000001118 0.000000103 4 8 0.000001057 0.000000583 -0.000000086 5 1 0.000001207 0.000000806 -0.000000109 6 7 0.000000000 0.000002163 -0.000000026 7 7 0.000000869 0.000001301 -0.000000070 8 7 0.000000460 0.000001811 -0.000000149 9 7 0.000000069 -0.000000113 -0.000000063 10 7 -0.000001009 -0.000001897 0.000000212 11 6 0.000000782 0.000001550 0.000000027 12 6 -0.000000389 0.000002146 -0.000000053 13 6 0.000000133 0.000001726 -0.000000036 14 6 0.000000286 0.000000964 0.000000005 15 6 -0.000000327 0.000000234 -0.000000104 16 6 0.000000009 -0.000000488 0.000000035 17 6 -0.000000380 -0.000000960 0.000000092 18 6 -0.000001346 -0.000000837 0.000000130 19 6 -0.000001608 -0.000000041 0.000000126 20 6 -0.000001094 0.000000327 0.000000208 21 6 0.000000207 0.000000412 0.000000157 22 6 0.000000247 0.000000204 -0.000000111 23 6 0.000001049 -0.000000783 -0.000000185 24 6 0.000000619 -0.000000552 -0.000000094 25 6 0.000000119 -0.000000909 0.000000012 26 6 0.000000582 -0.000001304 0.000000014 27 6 0.000000339 -0.000001367 0.000000074 28 6 -0.000000437 -0.000001392 0.000000122 29 6 -0.000000968 -0.000001093 0.000000223 30 6 -0.000000578 -0.000000689 0.000000088 31 6 -0.000000621 -0.000001922 -0.000000296 32 1 0.000001077 0.000001448 -0.000000084 33 1 -0.000000720 0.000002306 0.000000036 34 1 0.000000631 -0.000000545 -0.000000087 35 1 -0.000001582 -0.000001351 0.000000163 36 1 -0.000000374 0.000000868 -0.000000033 37 1 0.000001666 -0.000001049 -0.000000138 38 1 0.000001281 -0.000001272 -0.000000090 39 1 0.000000741 -0.000001785 -0.000000089 40 1 -0.000001469 -0.000001060 0.000000112 41 1 -0.000000935 -0.000000532 0.000000085 42 1 -0.000000273 0.000001905 0.000000023 43 1 0.000000667 0.000002053 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 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 0.000000318 RMS 0.000000068 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= 1.46D-11 DEPred=-4.04D-11 R=-3.60D-01 Trust test=-3.60D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.64335588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431295D-03 Quartic linear search produced a step of -0.65824. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 0.00000 -0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 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 2.64678 0.00000 -0.00000 0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 -0.00000 -0.00000 0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 0.00000 1.55422 A2 1.86624 -0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 -0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 -0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 -0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 -0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 0.00000 1.97551 A22 2.00415 0.00000 0.00000 -0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 -0.00000 0.00000 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2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02676 -0.00000 -0.00000 0.00000 -0.00000 2.02676 A46 2.12873 0.00000 -0.00000 -0.00000 -0.00000 2.12873 A47 1.92620 -0.00000 -0.00000 -0.00000 -0.00000 1.92620 A48 1.94700 0.00000 0.00000 0.00000 0.00000 1.94700 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 0.00000 -0.00000 0.00000 -0.00000 2.19513 A51 2.09558 -0.00000 0.00000 -0.00000 0.00000 2.09558 A52 1.93174 -0.00000 -0.00000 0.00000 -0.00000 1.93174 A53 2.10231 0.00000 0.00000 -0.00000 0.00000 2.10232 A54 2.24907 0.00000 -0.00000 0.00000 -0.00000 2.24907 A55 1.99708 0.00000 0.00000 -0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20779 0.00000 -0.00000 -0.00000 -0.00000 2.20779 A58 2.11816 0.00000 -0.00000 -0.00000 -0.00000 2.11816 A59 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 -0.00000 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1.59501 D39 -0.03268 -0.00000 0.00000 0.00000 0.00000 -0.03268 D40 -2.58362 -0.00000 -0.00000 -0.00000 -0.00000 -2.58363 D41 2.44275 0.00000 0.00000 -0.00000 0.00000 2.44275 D42 -0.10819 -0.00000 -0.00000 -0.00000 -0.00000 -0.10820 D43 0.08114 -0.00000 -0.00000 -0.00000 -0.00000 0.08113 D44 2.67808 -0.00000 -0.00000 0.00000 -0.00000 2.67808 D45 -2.39961 -0.00000 -0.00000 -0.00000 -0.00000 -2.39961 D46 0.19734 -0.00000 -0.00000 0.00000 0.00000 0.19734 D47 -2.87530 0.00000 -0.00000 -0.00000 -0.00000 -2.87530 D48 0.28264 -0.00000 -0.00000 -0.00000 -0.00001 0.28264 D49 -0.25419 0.00000 -0.00000 -0.00000 -0.00000 -0.25419 D50 2.90376 -0.00000 -0.00000 -0.00000 -0.00000 2.90376 D51 2.30954 -0.00000 -0.00000 -0.00000 -0.00000 2.30954 D52 -0.81570 -0.00000 -0.00000 -0.00000 -0.00000 -0.81571 D53 0.02082 0.00000 0.00000 0.00000 0.00000 0.02082 D54 3.06521 0.00000 0.00000 0.00000 0.00000 3.06522 D55 -2.55057 -0.00000 -0.00000 0.00000 0.00000 -2.55057 D56 0.49383 0.00000 0.00000 -0.00000 0.00000 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D75 -0.05160 -0.00000 0.00001 -0.00000 0.00001 -0.05159 D76 3.07314 -0.00000 0.00001 0.00000 0.00001 3.07315 D77 1.28488 0.00000 0.00001 -0.00000 0.00001 1.28489 D78 -1.87356 -0.00000 0.00001 0.00000 0.00001 -1.87355 D79 -2.66941 0.00000 0.00001 -0.00000 0.00001 -2.66941 D80 0.45533 -0.00000 0.00001 -0.00000 0.00001 0.45533 D81 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D82 3.13882 0.00000 0.00000 -0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 -0.00000 0.00000 0.00946 D85 -2.95252 0.00000 0.00004 -0.00000 0.00004 -2.95249 D86 0.18968 0.00000 0.00004 -0.00000 0.00004 0.18971 D87 0.19962 0.00000 0.00004 0.00000 0.00004 0.19966 D88 -2.94136 0.00000 0.00004 0.00000 0.00004 -2.94133 D89 -3.13200 -0.00000 -0.00000 0.00000 0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 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-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 0.000139 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.465064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726947 5.241221 7.313462 2 9 0 -1.081508 8.017176 3.886919 3 9 0 3.942222 9.708328 4.065595 4 8 0 3.113878 5.632783 4.849595 5 1 0 3.282223 5.418407 3.910331 6 7 0 5.206600 7.486693 0.927440 7 7 0 4.349678 6.049039 2.434248 8 7 0 4.957409 7.084181 3.062047 9 7 0 2.067105 7.504717 8.473855 10 7 0 -0.540298 9.410993 15.373965 11 6 0 4.523223 6.339422 1.157374 12 6 0 5.457262 7.928541 2.149199 13 6 0 4.960822 7.154161 4.513298 14 6 0 3.562573 6.916583 5.053939 15 6 0 2.450204 8.030538 4.955527 16 6 0 1.092331 7.559623 4.617178 17 6 0 0.152963 8.435574 4.211314 18 6 0 0.395509 9.854164 4.353808 19 6 0 1.685212 10.264594 4.333243 20 6 0 2.693360 9.394638 4.472602 21 6 0 3.119383 7.537980 6.306973 22 6 0 2.338104 6.871789 7.369183 23 6 0 1.066711 5.465526 8.879431 24 6 0 1.345898 6.720250 9.346064 25 6 0 0.942440 7.281841 10.649987 26 6 0 0.409271 6.470509 11.659537 27 6 0 0.024182 7.012954 12.874873 28 6 0 0.174660 8.386441 13.099315 29 6 0 0.712847 9.206872 12.101855 30 6 0 1.092326 8.653141 10.889237 31 6 0 -0.220650 8.953034 14.357307 32 1 0 4.143879 5.700342 0.373411 33 1 0 5.982972 8.833397 2.414336 34 1 0 0.856074 6.508053 4.713165 35 1 0 -0.443280 10.491845 4.628119 36 1 0 3.765235 8.310261 6.711899 37 1 0 0.508602 4.673553 9.356824 38 1 0 0.301073 5.402517 11.506871 39 1 0 -0.386337 6.377540 13.651151 40 1 0 0.830046 10.270091 12.277880 41 1 0 1.509472 9.282297 10.112250 42 1 0 5.360591 8.120255 4.807241 43 1 0 5.603784 6.364135 4.909155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228245 0.000000 3 F 5.950725 5.303751 0.000000 4 O 2.854390 4.920705 4.232124 0.000000 5 H 3.745875 5.079005 4.343170 0.978015 0.000000 6 N 7.611269 6.969952 4.047509 4.816614 4.108367 7 N 5.598037 5.956643 4.027121 2.744880 1.927687 8 N 5.648621 6.165988 2.987283 2.949659 2.510107 9 N 2.566249 5.587160 5.273018 4.211309 5.162843 10 N 9.354096 11.583948 12.168016 11.763938 12.726638 11 C 6.850010 6.455872 4.488301 4.014734 3.157075 12 C 6.914229 6.766317 3.022509 4.249011 3.759409 13 C 4.685959 6.135706 2.785992 2.416379 2.488796 14 C 3.358841 4.913322 2.985765 1.375219 1.905510 15 C 3.723339 3.689864 2.415175 2.490163 2.933925 16 C 3.612157 2.338420 3.611516 2.802389 3.143257 17 C 4.722779 1.343208 3.999952 4.126749 4.357310 18 C 5.640170 2.402934 3.561391 5.045334 5.310906 19 C 5.841039 3.592329 2.339906 4.874565 5.120042 20 C 5.123994 4.060794 1.350449 3.804013 4.058734 21 C 2.868275 4.871733 3.226647 2.398699 3.203592 22 C 1.742231 5.013165 4.640349 2.912951 3.868764 23 C 1.714200 6.004243 7.031568 4.523101 5.440833 24 C 2.542478 6.113639 6.599459 4.952431 5.915348 25 C 3.988982 7.097618 7.631563 6.409297 7.373597 26 C 4.704868 8.064006 8.979597 7.375092 8.331324 27 C 6.080110 9.111220 10.010967 8.709546 9.670596 28 C 6.765951 9.304974 9.876740 9.180387 10.144141 29 C 6.299484 8.492364 8.675355 8.434118 9.383775 30 C 4.982982 7.359515 7.469767 7.048866 7.997767 31 C 8.196734 10.547319 11.127413 10.608475 11.571648 32 H 7.363197 6.709480 5.453149 4.593657 3.651266 33 H 7.417474 7.262341 2.767097 4.940254 4.603716 34 H 3.020734 2.591208 4.492818 2.425364 2.778141 35 H 6.284108 2.660958 4.490318 6.026020 6.335169 36 H 3.733029 5.617590 2.998139 3.325858 4.055232 37 H 2.445800 6.605159 8.070675 5.293647 6.157277 38 H 4.432134 8.173839 9.336518 7.230783 8.160572 39 H 6.776687 9.925316 11.032382 9.501239 10.452839 40 H 7.123161 8.895948 8.800162 9.049859 9.978372 41 H 4.920448 6.860646 6.531601 6.602167 7.519049 42 H 5.270043 6.508322 2.254725 3.352167 3.524775 43 H 4.698032 6.962086 3.828316 2.595776 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618609 6.149664 0.000000 10 N 15.666265 14.235549 13.682915 7.618659 0.000000 11 C 1.355030 1.320927 2.090685 7.805211 15.400820 12 C 1.323162 2.200120 1.340183 7.188467 14.596672 13 C 3.609621 2.432538 1.452941 4.917570 12.381829 14 C 4.478375 2.869659 2.437476 3.778644 11.382380 15 C 4.911107 3.727088 3.281300 3.577972 10.926693 16 C 5.526906 4.202065 4.193245 3.978336 11.036373 17 C 6.101103 5.144505 5.121501 4.764419 11.226612 18 C 6.363294 5.813702 5.491118 5.028809 11.068694 19 C 5.631732 5.336335 4.736902 4.990735 11.295091 20 C 4.746031 4.253388 3.528994 4.469230 11.370863 21 C 5.770484 4.327652 3.756836 2.409102 9.955490 22 C 7.078307 5.392302 5.045521 1.301667 8.877460 23 C 9.190101 7.256634 7.183281 2.307288 7.767121 24 C 9.293314 7.566136 7.257019 1.377054 6.865379 25 C 10.618520 8.979278 8.586960 2.459695 5.389598 26 C 11.799360 10.040437 9.745716 3.737187 4.831678 27 C 13.031618 11.342209 10.983322 4.876918 3.509229 28 C 13.201686 11.689220 11.194521 5.074807 2.595170 29 C 12.166363 10.800975 10.209811 4.230099 3.509806 30 C 10.840907 9.427541 8.869352 2.846602 4.832451 31 C 14.559071 13.095053 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554878 16.147045 33 H 2.151098 3.228110 2.128630 7.336019 14.520284 34 H 5.849490 4.196358 4.458594 4.074644 11.136857 35 H 7.392368 6.893768 6.575120 5.478563 10.800503 36 H 6.017954 4.873705 4.030629 2.576244 9.735533 37 H 10.051838 8.035414 8.076337 3.350232 7.729782 38 H 11.846196 9.955987 9.789000 4.091125 5.632957 39 H 13.942883 12.180174 11.882090 5.839032 3.491939 40 H 12.479344 11.273961 10.588519 4.862944 3.493083 41 H 10.062490 8.801843 8.150175 2.480945 5.648341 42 H 3.934205 3.308017 2.069228 4.966890 12.171366 43 H 4.155953 2.792352 2.085203 5.149380 12.511808 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612675 1.517839 0.000000 15 C 4.645777 4.114398 2.695701 1.577322 0.000000 16 C 5.022962 5.027886 3.891068 2.589663 1.476503 17 C 5.728837 5.713580 4.984849 3.826590 2.448515 18 C 6.293538 5.847193 5.306367 4.376055 2.812374 19 C 5.792014 4.945256 4.520712 3.905517 2.442019 20 C 4.865541 3.897024 3.187911 2.689654 1.467348 21 C 5.470437 4.785948 2.599131 1.467190 1.586449 22 C 6.606416 6.172042 3.887732 2.619482 2.679739 23 C 8.505371 8.404725 6.089228 4.792628 4.887777 24 C 8.791762 8.376046 6.050751 4.834722 4.713085 25 C 10.189204 9.647033 7.336392 6.189852 5.938079 26 C 11.279947 10.865293 8.500160 7.333227 7.179335 27 C 12.569599 12.058057 9.711143 8.584667 8.344885 28 C 12.872849 12.166371 9.906843 8.852486 8.463218 29 C 11.938296 11.099503 8.935609 7.939741 7.447965 30 C 10.575137 9.796223 7.606892 6.570271 6.118855 31 C 14.267920 13.502821 11.268900 10.247564 9.817227 32 H 1.080241 3.137399 4.463143 4.870780 5.412405 33 H 3.151307 1.079551 2.875807 4.062020 4.425232 34 H 5.110779 5.455515 4.160091 2.758290 2.217646 35 H 7.345396 6.894343 6.352766 5.386157 3.812805 36 H 5.942349 4.881280 2.756781 2.175372 2.211875 37 H 9.280263 9.329203 7.031032 5.733476 5.866054 38 H 11.216793 10.978758 8.584380 7.387159 7.378711 39 H 13.423848 12.994158 10.615818 9.476102 9.294743 40 H 12.359425 11.379111 9.330652 8.420098 7.826709 41 H 9.896112 8.990433 6.912962 5.949651 5.389219 42 H 4.146575 2.666699 1.086073 2.177740 2.915542 43 H 3.904367 3.175876 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741271 4.074193 3.658809 2.644540 22 C 3.098161 4.146372 4.664839 4.599384 3.857610 23 C 4.748969 5.607801 6.339709 6.639385 6.124055 24 C 4.809492 5.543562 5.970534 6.148650 5.720021 25 C 6.041062 6.588694 6.823331 7.024941 6.759417 26 C 7.158740 7.707347 8.051272 8.348514 8.088240 27 C 8.344419 8.780529 8.989934 9.289329 9.132091 28 C 8.571604 8.888163 8.870562 9.091383 9.043256 29 C 7.673189 7.947893 7.781511 7.900355 7.884363 30 C 6.366672 6.747176 6.681305 6.777120 6.654798 31 C 9.926512 10.166048 10.062886 10.287584 10.314740 32 H 5.547830 6.175630 6.866445 6.523627 5.705716 33 H 5.513019 6.113624 6.001938 4.919479 3.920842 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393094 3.715363 2.709103 37 H 5.579820 6.384008 7.202894 7.607925 7.135645 38 H 7.262718 7.902311 8.425698 8.775909 8.434513 39 H 9.230192 9.676614 9.956846 10.306499 10.140669 40 H 8.130301 8.300204 7.946870 7.990533 8.072220 41 H 5.773858 6.113763 5.893013 5.864531 5.763666 42 H 4.309115 5.251089 5.278643 4.281504 2.974922 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028400 2.508345 1.400614 27 C 7.279645 5.973842 4.409644 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492863 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829840 7.727399 6.620208 5.705432 4.229644 32 H 6.295527 7.319421 9.048562 9.453963 10.879263 33 H 5.003086 6.456274 8.792590 8.603296 9.779583 34 H 2.953565 3.063193 4.299884 4.663551 5.987660 35 H 4.923052 5.324880 6.754081 6.299611 6.963279 36 H 1.085130 2.130241 4.480262 3.914097 4.953217 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738095 2.162744 39 H 8.220319 6.865128 5.070742 4.653156 3.404466 40 H 6.953936 6.157761 5.889764 4.632821 3.404748 41 H 4.484929 3.744543 4.035297 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219220 7.372970 43 H 3.082865 4.119966 6.095541 6.159755 7.451676 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912895 13.228054 13.598472 12.713148 11.340793 33 H 11.050933 12.175551 12.169841 11.034570 9.786463 34 H 6.960828 8.219517 8.620915 7.867457 6.542254 35 H 8.144865 8.962710 8.750757 7.671018 6.703770 36 H 6.255102 7.325349 7.327831 6.258802 4.971133 37 H 2.922568 4.252545 5.282357 5.303574 4.304201 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736019 9.783824 8.717434 7.449344 43 H 8.518329 9.747082 10.032140 9.150812 7.832891 31 32 33 34 35 31 C 0.000000 32 H 15.005948 0.000000 33 H 13.458596 4.166973 0.000000 34 H 10.007335 5.504136 6.080865 0.000000 35 H 9.852645 7.880550 6.996285 4.191200 0.000000 36 H 8.645965 6.865237 4.864266 3.963093 5.178132 37 H 6.621979 9.745318 9.770935 5.004967 7.557729 38 H 4.582942 11.781757 11.257403 6.905410 8.589096 39 H 2.675684 14.045633 13.147826 9.024866 9.916948 40 H 2.676306 13.174995 11.220796 8.448582 7.758182 41 H 4.595894 10.705862 8.914685 6.105202 5.945751 42 H 11.092680 5.195691 2.573310 4.785260 6.272276 43 H 11.397106 4.810916 3.530603 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279729 0.000000 39 H 8.314095 4.705925 2.453800 0.000000 40 H 6.590631 6.321166 4.956566 4.303187 0.000000 41 H 4.194724 4.776289 4.296265 4.955353 2.475341 42 H 2.491784 7.491345 8.824391 10.690134 8.997672 43 H 3.227624 6.971421 8.518998 10.597369 9.609537 41 42 43 41 H 0.000000 42 H 6.657671 0.000000 43 H 7.235418 1.775805 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): 0.3258609 0.0643690 0.0619615 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 2863.8723717907 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 = 2863.8382238168 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000010 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000040 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 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2703 2502. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001247 -0.000000251 -0.000000142 2 9 -0.000000227 -0.000001664 0.000000005 3 9 -0.000001000 0.000001187 0.000000093 4 8 0.000001144 0.000000585 -0.000000047 5 1 0.000001181 0.000000793 -0.000000160 6 7 0.000000036 0.000001992 0.000000136 7 7 0.000000748 0.000001311 -0.000000142 8 7 0.000000293 0.000001868 0.000000012 9 7 0.000000086 -0.000000111 -0.000000022 10 7 -0.000000977 -0.000001913 0.000000265 11 6 0.000000753 0.000001646 -0.000000109 12 6 -0.000000181 0.000002161 -0.000000182 13 6 0.000000189 0.000001659 0.000000022 14 6 0.000000379 0.000000936 -0.000000011 15 6 -0.000000262 0.000000128 0.000000117 16 6 -0.000000052 -0.000000482 -0.000000002 17 6 -0.000000453 -0.000000917 0.000000024 18 6 -0.000001212 -0.000000792 0.000000129 19 6 -0.000001663 -0.000000226 0.000000133 20 6 -0.000001175 0.000000473 0.000000119 21 6 0.000000051 0.000000562 -0.000000035 22 6 0.000000380 0.000000083 -0.000000057 23 6 0.000001212 -0.000000758 -0.000000116 24 6 0.000000478 -0.000000590 -0.000000059 25 6 0.000000181 -0.000000893 -0.000000035 26 6 0.000000503 -0.000001243 -0.000000026 27 6 0.000000329 -0.000001283 0.000000027 28 6 -0.000000449 -0.000001344 0.000000237 29 6 -0.000000931 -0.000001209 0.000000307 30 6 -0.000000502 -0.000000751 0.000000114 31 6 -0.000000625 -0.000001934 -0.000000441 32 1 0.000001062 0.000001430 -0.000000076 33 1 -0.000000721 0.000002351 0.000000067 34 1 0.000000604 -0.000000609 -0.000000055 35 1 -0.000001597 -0.000001363 0.000000135 36 1 -0.000000414 0.000000920 0.000000019 37 1 0.000001650 -0.000001051 -0.000000141 38 1 0.000001173 -0.000001283 -0.000000144 39 1 0.000000668 -0.000001773 -0.000000113 40 1 -0.000001400 -0.000001069 0.000000141 41 1 -0.000000885 -0.000000539 0.000000083 42 1 -0.000000327 0.000001924 0.000000026 43 1 0.000000710 0.000002038 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 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 0.000000458 RMS 0.000000101 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= -3.18D-12 DEPred=-2.47D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.72980558D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14566 0.85434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 -0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000189 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.959198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726910 5.241237 7.313450 2 9 0 -1.081510 8.017143 3.886859 3 9 0 3.942203 9.708336 4.065594 4 8 0 3.113883 5.632788 4.849603 5 1 0 3.282239 5.418405 3.910342 6 7 0 5.206617 7.486693 0.927455 7 7 0 4.349711 6.049032 2.434266 8 7 0 4.957419 7.084189 3.062063 9 7 0 2.067088 7.504724 8.473853 10 7 0 -0.540232 9.410976 15.374000 11 6 0 4.523259 6.339410 1.157391 12 6 0 5.457262 7.928554 2.149214 13 6 0 4.960818 7.154178 4.513313 14 6 0 3.562566 6.916593 5.053943 15 6 0 2.450189 8.030537 4.955512 16 6 0 1.092324 7.559610 4.617148 17 6 0 0.152954 8.435552 4.211270 18 6 0 0.395486 9.854144 4.353763 19 6 0 1.685185 10.264585 4.333212 20 6 0 2.693338 9.394638 4.472586 21 6 0 3.119358 7.537993 6.306969 22 6 0 2.338078 6.871801 7.369177 23 6 0 1.066681 5.465538 8.879422 24 6 0 1.345879 6.720258 9.346062 25 6 0 0.942436 7.281844 10.649992 26 6 0 0.409236 6.470516 11.659528 27 6 0 0.024164 7.012956 12.874872 28 6 0 0.174691 8.386434 13.099335 29 6 0 0.712909 9.206861 12.101888 30 6 0 1.092371 8.653134 10.889263 31 6 0 -0.220600 8.953022 14.357336 32 1 0 4.143933 5.700319 0.373430 33 1 0 5.982954 8.833420 2.414348 34 1 0 0.856074 6.508038 4.713134 35 1 0 -0.443312 10.491819 4.628060 36 1 0 3.765198 8.310283 6.711896 37 1 0 0.508572 4.673565 9.356814 38 1 0 0.300997 5.402530 11.506846 39 1 0 -0.386379 6.377544 13.651139 40 1 0 0.830146 10.270073 12.277930 41 1 0 1.509541 9.282288 10.112287 42 1 0 5.360577 8.120277 4.807254 43 1 0 5.603783 6.364160 4.909181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228231 0.000000 3 F 5.950720 5.303751 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745875 5.079005 4.343174 0.978015 0.000000 6 N 7.611266 6.969934 4.047512 4.816611 4.108365 7 N 5.598040 5.956647 4.027133 2.744883 1.927689 8 N 5.648624 6.165984 2.987288 2.949659 2.510107 9 N 2.566248 5.587196 5.273017 4.211308 5.162843 10 N 9.354097 11.584048 12.168019 11.763937 12.726640 11 C 6.850009 6.455867 4.488311 4.014734 3.157075 12 C 6.914227 6.766299 3.022507 4.249008 3.759407 13 C 4.685965 6.135705 2.785992 2.416379 2.488797 14 C 3.358843 4.913322 2.985764 1.375219 1.905511 15 C 3.723332 3.689863 2.415175 2.490162 2.933926 16 C 3.612146 2.338420 3.611516 2.802389 3.143256 17 C 4.722765 1.343208 3.999952 4.126750 4.357311 18 C 5.640155 2.402933 3.561391 5.045334 5.310908 19 C 5.841027 3.592329 2.339906 4.874565 5.120045 20 C 5.123986 4.060794 1.350449 3.804013 4.058737 21 C 2.868276 4.871735 3.226643 2.398698 3.203592 22 C 1.742231 5.013175 4.640346 2.912950 3.868764 23 C 1.714200 6.004256 7.031565 4.523102 5.440834 24 C 2.542478 6.113675 6.599458 4.952431 5.915349 25 C 3.988983 7.097675 7.631564 6.409296 7.373599 26 C 4.704868 8.064041 8.979598 7.375092 8.331324 27 C 6.080110 9.111272 10.010968 8.709545 9.670597 28 C 6.765952 9.305059 9.876743 9.180386 10.144143 29 C 6.299485 8.492471 8.675359 8.434117 9.383778 30 C 4.982983 7.359613 7.469769 7.048865 7.997770 31 C 8.196735 10.547412 11.127415 10.608474 11.571649 32 H 7.363195 6.709480 5.453162 4.593658 3.651266 33 H 7.417472 7.262317 2.767084 4.940251 4.603714 34 H 3.020726 2.591208 4.492818 2.425364 2.778138 35 H 6.284091 2.660958 4.490318 6.026019 6.335170 36 H 3.733032 5.617592 2.998132 3.325857 4.055232 37 H 2.445799 6.605170 8.070672 5.293648 6.157278 38 H 4.432134 8.173844 9.336519 7.230784 8.160572 39 H 6.776687 9.925354 11.032383 9.501239 10.452838 40 H 7.123162 8.896078 8.800166 9.049858 9.978375 41 H 4.920450 6.860764 6.531605 6.602167 7.519054 42 H 5.270050 6.508321 2.254723 3.352167 3.524776 43 H 4.698044 6.962086 3.828316 2.595777 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149661 0.000000 10 N 15.666263 14.235552 13.682905 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596661 13 C 3.609621 2.432537 1.452941 4.917563 12.381810 14 C 4.478372 2.869663 2.437475 3.778643 11.382376 15 C 4.911100 3.727094 3.281300 3.577984 10.926716 16 C 5.526894 4.202070 4.193242 3.978361 11.036425 17 C 6.101089 5.144511 5.121499 4.764449 11.226688 18 C 6.363284 5.813712 5.491118 5.028834 11.068767 19 C 5.631726 5.336346 4.736904 4.990751 11.295138 20 C 4.746027 4.253398 3.528996 4.469240 11.370887 21 C 5.770481 4.327655 3.756836 2.409101 9.955487 22 C 7.078304 5.392305 5.045521 1.301667 8.877459 23 C 9.190099 7.256637 7.183282 2.307288 7.767123 24 C 9.293312 7.566139 7.257017 1.377054 6.865379 25 C 10.618518 8.979282 8.586956 2.459695 5.389598 26 C 11.799359 10.040441 9.745715 3.737189 4.831677 27 C 13.031616 11.342211 10.983319 4.876919 3.509229 28 C 13.201684 11.689223 11.194514 5.074806 2.595170 29 C 12.166361 10.800979 10.209802 4.230096 3.509806 30 C 10.840905 9.427544 8.869343 2.846599 4.832451 31 C 14.559069 13.095056 12.565333 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147059 33 H 2.151098 3.228110 2.128630 7.336010 14.520266 34 H 5.849475 4.196359 4.458589 4.074671 11.136911 35 H 7.392358 6.893777 6.575119 5.478592 10.800594 36 H 6.017952 4.873708 4.030630 2.576237 9.735518 37 H 10.051836 8.035417 8.076338 3.350232 7.729786 38 H 11.846196 9.955991 9.789004 4.091130 5.632956 39 H 13.942881 12.180177 11.882089 5.839034 3.491938 40 H 12.479343 11.273964 10.588506 4.862940 3.493083 41 H 10.062488 8.801847 8.150163 2.480939 5.648341 42 H 3.934206 3.308017 2.069228 4.966882 12.171342 43 H 4.155955 2.792348 2.085203 5.149368 12.511773 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054527 3.612670 1.517839 0.000000 15 C 4.645778 4.114390 2.695701 1.577322 0.000000 16 C 5.022960 5.027873 3.891067 2.589664 1.476503 17 C 5.728836 5.713564 4.984848 3.826590 2.448514 18 C 6.293541 5.847180 5.306367 4.376055 2.812374 19 C 5.792021 4.945246 4.520712 3.905517 2.442020 20 C 4.865547 3.897016 3.187912 2.689654 1.467348 21 C 5.470438 4.785944 2.599132 1.467190 1.586450 22 C 6.606416 6.172038 3.887731 2.619482 2.679742 23 C 8.505372 8.404722 6.089229 4.792630 4.887779 24 C 8.791764 8.376042 6.050746 4.834722 4.713094 25 C 10.189208 9.647027 7.336383 6.189851 5.938094 26 C 11.279949 10.865290 8.500157 7.333228 7.179344 27 C 12.569602 12.058052 9.711136 8.584667 8.344898 28 C 12.872854 12.166362 9.906827 8.852484 8.463238 29 C 11.938303 11.099491 8.935587 7.939737 7.447991 30 C 10.575143 9.796212 7.606871 6.570267 6.118880 31 C 14.267926 13.502811 11.268882 10.247561 9.817249 32 H 1.080241 3.137399 4.463143 4.870781 5.412409 33 H 3.151307 1.079551 2.875808 4.062014 4.425219 34 H 5.110772 5.455501 4.160090 2.758291 2.217646 35 H 7.345399 6.894331 6.352766 5.386156 3.812805 36 H 5.942350 4.881277 2.756783 2.175371 2.211875 37 H 9.280263 9.329201 7.031033 5.733477 5.866054 38 H 11.216794 10.978759 8.584387 7.387163 7.378714 39 H 13.423850 12.994155 10.615815 9.476103 9.294753 40 H 12.359434 11.379096 9.330623 8.420092 7.826741 41 H 9.896120 8.990420 6.912935 5.949645 5.389251 42 H 4.146576 2.666700 1.086073 2.177740 2.915543 43 H 3.904366 3.175881 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741273 4.074193 3.658808 2.644538 22 C 3.098169 4.146380 4.664843 4.599385 3.857610 23 C 4.748976 5.607809 6.339713 6.639385 6.124054 24 C 4.809515 5.543590 5.970556 6.148663 5.720028 25 C 6.041095 6.588738 6.823371 7.024965 6.759431 26 C 7.158761 7.707373 8.051294 8.348528 8.088248 27 C 8.344448 8.780568 8.989969 9.289351 9.132104 28 C 8.571650 8.888228 8.870623 9.091422 9.043277 29 C 7.673248 7.947977 7.781593 7.900408 7.884391 30 C 6.366728 6.747254 6.681380 6.777168 6.654823 31 C 9.926562 10.166119 10.062955 10.287627 10.314763 32 H 5.547831 6.175632 6.866453 6.523637 5.705725 33 H 5.513001 6.113602 6.001917 4.919460 3.920826 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393092 3.715358 2.709099 37 H 5.579826 6.384014 7.202896 7.607924 7.135644 38 H 7.262722 7.902315 8.425699 8.775909 8.434515 39 H 9.230213 9.676642 9.956870 10.306514 10.140678 40 H 8.130372 8.300306 7.946972 7.990599 8.072254 41 H 5.773928 6.113861 5.893109 5.864595 5.763699 42 H 4.309115 5.251089 5.278644 4.281504 2.974922 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521978 4.950449 3.765426 2.422061 30 C 5.133190 4.137142 3.768407 2.486313 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295529 7.319423 9.048564 9.453968 10.879271 33 H 5.003080 6.456268 8.792585 8.603288 9.779573 34 H 2.953569 3.063205 4.299897 4.663578 5.987697 35 H 4.923052 5.324884 6.754084 6.299636 6.963325 36 H 1.085130 2.130240 4.480261 3.914092 4.953209 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288250 4.840327 2.737444 2.738097 2.162744 39 H 8.220320 6.865130 5.070741 4.653156 3.404466 40 H 6.953930 6.157758 5.889768 4.632821 3.404748 41 H 4.484922 3.744540 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485964 6.219214 7.372959 43 H 3.082866 4.119964 6.095542 6.159745 7.451658 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598484 12.713163 11.340807 33 H 11.050928 12.175542 12.169826 11.034549 9.786444 34 H 6.960852 8.219549 8.620964 7.867518 6.542312 35 H 8.144891 8.962752 8.750832 7.671119 6.703860 36 H 6.255101 7.325344 7.327818 6.258781 4.971112 37 H 2.922566 4.252545 5.282361 5.303580 4.304207 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736011 9.783805 8.717406 7.449319 43 H 8.518323 9.747067 10.032111 9.150773 7.832856 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458579 4.166973 0.000000 34 H 10.007387 5.504132 6.080849 0.000000 35 H 9.852730 7.880557 6.996264 4.191200 0.000000 36 H 8.645950 6.865239 4.864260 3.963097 5.178130 37 H 6.621984 9.745320 9.770930 5.004978 7.557730 38 H 4.582941 11.781757 11.257405 6.905417 8.589095 39 H 2.675684 14.045637 13.147821 9.024890 9.916978 40 H 2.676306 13.175014 11.220769 8.448652 7.758310 41 H 4.595894 10.705880 8.914661 6.105271 5.945868 42 H 11.092658 5.195692 2.573311 4.785261 6.272277 43 H 11.397073 4.810913 3.530610 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591454 2.279719 0.000000 39 H 8.314095 4.705923 2.453799 0.000000 40 H 6.590603 6.321174 4.956566 4.303187 0.000000 41 H 4.194692 4.776296 4.296265 4.955353 2.475340 42 H 2.491786 7.491346 8.824399 10.690132 8.997635 43 H 3.227627 6.971422 8.519006 10.597361 9.609487 41 42 43 41 H 0.000000 42 H 6.657636 0.000000 43 H 7.235372 1.775805 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): 0.3258595 0.0643688 0.0619615 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 2863.8713996902 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 = 2863.8372517393 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000006 -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 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1989 744. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001236 -0.000000300 -0.000000175 2 9 -0.000000186 -0.000001647 0.000000045 3 9 -0.000001313 0.000001130 0.000000132 4 8 0.000001215 0.000000644 -0.000000224 5 1 0.000001230 0.000000883 0.000000057 6 7 0.000000101 0.000002190 -0.000000108 7 7 0.000000880 0.000001395 -0.000000022 8 7 0.000000078 0.000001728 -0.000000212 9 7 0.000000052 -0.000000116 0.000000032 10 7 -0.000001042 -0.000001889 0.000000149 11 6 0.000000659 0.000001594 0.000000194 12 6 -0.000000107 0.000002005 0.000000026 13 6 0.000000272 0.000001750 -0.000000128 14 6 0.000000080 0.000000508 -0.000000122 15 6 0.000000037 0.000000594 0.000000000 16 6 -0.000000050 -0.000000413 0.000000019 17 6 -0.000000634 -0.000001179 0.000000047 18 6 -0.000001225 -0.000000761 0.000000119 19 6 -0.000001336 -0.000000172 0.000000114 20 6 -0.000001074 0.000000388 0.000000073 21 6 0.000000083 0.000000632 -0.000000066 22 6 0.000000443 0.000000023 0.000000063 23 6 0.000001375 -0.000000717 -0.000000097 24 6 0.000000371 -0.000000585 -0.000000021 25 6 0.000000207 -0.000000817 -0.000000044 26 6 0.000000718 -0.000001260 -0.000000109 27 6 0.000000321 -0.000001438 0.000000082 28 6 -0.000000462 -0.000001435 0.000000053 29 6 -0.000000888 -0.000001047 0.000000096 30 6 -0.000000626 -0.000000894 0.000000015 31 6 -0.000000665 -0.000001837 0.000000051 32 1 0.000001020 0.000001446 -0.000000101 33 1 -0.000000717 0.000002408 0.000000076 34 1 0.000000596 -0.000000664 -0.000000051 35 1 -0.000001681 -0.000001341 0.000000173 36 1 -0.000000409 0.000000872 0.000000071 37 1 0.000001614 -0.000001024 -0.000000159 38 1 0.000001247 -0.000001280 -0.000000113 39 1 0.000000717 -0.000001769 -0.000000069 40 1 -0.000001514 -0.000001034 0.000000133 41 1 -0.000000961 -0.000000534 0.000000074 42 1 -0.000000340 0.000001920 0.000000016 43 1 0.000000677 0.000002047 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 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 0.000000184 RMS 0.000000054 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= -4.50D-11 DEPred=-7.96D-11 R= 5.66D-01 Trust test= 5.66D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.71431916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77260 0.22740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 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-0.00162 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 -3.13890 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 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.484149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726916 5.241235 7.313452 2 9 0 -1.081510 8.017150 3.886871 3 9 0 3.942207 9.708335 4.065592 4 8 0 3.113882 5.632788 4.849602 5 1 0 3.282236 5.418406 3.910341 6 7 0 5.206616 7.486690 0.927452 7 7 0 4.349704 6.049032 2.434264 8 7 0 4.957417 7.084187 3.062061 9 7 0 2.067090 7.504724 8.473853 10 7 0 -0.540241 9.410977 15.373996 11 6 0 4.523254 6.339410 1.157389 12 6 0 5.457264 7.928549 2.149211 13 6 0 4.960818 7.154176 4.513311 14 6 0 3.562567 6.916592 5.053942 15 6 0 2.450191 8.030539 4.955515 16 6 0 1.092325 7.559614 4.617154 17 6 0 0.152955 8.435557 4.211278 18 6 0 0.395491 9.854149 4.353769 19 6 0 1.685191 10.264588 4.333215 20 6 0 2.693343 9.394638 4.472587 21 6 0 3.119362 7.537992 6.306970 22 6 0 2.338083 6.871799 7.369178 23 6 0 1.066686 5.465536 8.879423 24 6 0 1.345882 6.720257 9.346062 25 6 0 0.942436 7.281843 10.649991 26 6 0 0.409243 6.470514 11.659530 27 6 0 0.024170 7.012954 12.874873 28 6 0 0.174686 8.386434 13.099332 29 6 0 0.712895 9.206863 12.101882 30 6 0 1.092359 8.653136 10.889258 31 6 0 -0.220607 8.953022 14.357332 32 1 0 4.143924 5.700320 0.373428 33 1 0 5.982960 8.833413 2.414345 34 1 0 0.856073 6.508042 4.713142 35 1 0 -0.443306 10.491826 4.628069 36 1 0 3.765205 8.310280 6.711896 37 1 0 0.508577 4.673563 9.356815 38 1 0 0.301013 5.402527 11.506851 39 1 0 -0.386367 6.377541 13.651142 40 1 0 0.830124 10.270076 12.277921 41 1 0 1.509523 9.282291 10.112279 42 1 0 5.360578 8.120274 4.807251 43 1 0 5.603783 6.364157 4.909177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228233 0.000000 3 F 5.950721 5.303751 0.000000 4 O 2.854390 4.920706 4.232125 0.000000 5 H 3.745874 5.079006 4.343173 0.978015 0.000000 6 N 7.611266 6.969941 4.047513 4.816612 4.108364 7 N 5.598038 5.956647 4.027130 2.744881 1.927688 8 N 5.648622 6.165985 2.987286 2.949658 2.510106 9 N 2.566248 5.587188 5.273019 4.211308 5.162843 10 N 9.354097 11.584031 12.168022 11.763936 12.726639 11 C 6.850007 6.455870 4.488309 4.014733 3.157074 12 C 6.914227 6.766305 3.022508 4.249009 3.759407 13 C 4.685963 6.135705 2.785991 2.416379 2.488796 14 C 3.358842 4.913322 2.985765 1.375219 1.905510 15 C 3.723333 3.689864 2.415175 2.490163 2.933926 16 C 3.612148 2.338420 3.611516 2.802390 3.143257 17 C 4.722768 1.343208 3.999952 4.126750 4.357312 18 C 5.640159 2.402934 3.561391 5.045334 5.310908 19 C 5.841030 3.592329 2.339906 4.874565 5.120044 20 C 5.123988 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871735 3.226644 2.398699 3.203592 22 C 1.742231 5.013173 4.640348 2.912950 3.868763 23 C 1.714200 6.004254 7.031566 4.523101 5.440833 24 C 2.542478 6.113667 6.599460 4.952430 5.915348 25 C 3.988983 7.097664 7.631566 6.409296 7.373598 26 C 4.704868 8.064035 8.979599 7.375091 8.331323 27 C 6.080110 9.111264 10.010971 8.709544 9.670596 28 C 6.765952 9.305044 9.876745 9.180386 10.144142 29 C 6.299485 8.492451 8.675361 8.434117 9.383777 30 C 4.982983 7.359593 7.469772 7.048865 7.997770 31 C 8.196735 10.547397 11.127418 10.608473 11.571648 32 H 7.363194 6.709482 5.453159 4.593657 3.651265 33 H 7.417472 7.262324 2.767088 4.940252 4.603714 34 H 3.020725 2.591208 4.492818 2.425365 2.778140 35 H 6.284095 2.660959 4.490318 6.026020 6.335171 36 H 3.733032 5.617592 2.998135 3.325857 4.055232 37 H 2.445799 6.605168 8.070674 5.293646 6.157276 38 H 4.432134 8.173844 9.336520 7.230783 8.160570 39 H 6.776687 9.925348 11.032385 9.501238 10.452837 40 H 7.123162 8.896053 8.800169 9.049858 9.978375 41 H 4.920450 6.860739 6.531607 6.602167 7.519053 42 H 5.270048 6.508320 2.254722 3.352167 3.524775 43 H 4.698041 6.962086 3.828315 2.595777 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618610 6.149662 0.000000 10 N 15.666265 14.235551 13.682907 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188464 14.596664 13 C 3.609621 2.432537 1.452941 4.917565 12.381813 14 C 4.478373 2.869662 2.437475 3.778643 11.382377 15 C 4.911103 3.727093 3.281300 3.577982 10.926713 16 C 5.526899 4.202070 4.193243 3.978356 11.036416 17 C 6.101094 5.144510 5.121500 4.764443 11.226676 18 C 6.363288 5.813710 5.491118 5.028831 11.068758 19 C 5.631729 5.336343 4.736903 4.990750 11.295134 20 C 4.746029 4.253396 3.528995 4.469239 11.370886 21 C 5.770482 4.327654 3.756836 2.409101 9.955488 22 C 7.078305 5.392304 5.045521 1.301668 8.877459 23 C 9.190099 7.256635 7.183281 2.307288 7.767123 24 C 9.293313 7.566138 7.257018 1.377054 6.865379 25 C 10.618519 8.979280 8.586957 2.459695 5.389598 26 C 11.799360 10.040439 9.745715 3.737189 4.831677 27 C 13.031617 11.342210 10.983319 4.876919 3.509229 28 C 13.201686 11.689222 11.194516 5.074806 2.595170 29 C 12.166364 10.800978 10.209804 4.230097 3.509806 30 C 10.840908 9.427543 8.869346 2.846600 4.832451 31 C 14.559071 13.095055 12.565335 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554882 16.147056 33 H 2.151098 3.228110 2.128630 7.336013 14.520271 34 H 5.849480 4.196360 4.458591 4.074664 11.136900 35 H 7.392363 6.893776 6.575119 5.478588 10.800582 36 H 6.017953 4.873707 4.030630 2.576239 9.735521 37 H 10.051836 8.035414 8.076337 3.350232 7.729785 38 H 11.846196 9.955988 9.789002 4.091129 5.632956 39 H 13.942882 12.180175 11.882089 5.839034 3.491938 40 H 12.479346 11.273963 10.588509 4.862941 3.493083 41 H 10.062491 8.801847 8.150167 2.480940 5.648341 42 H 3.934205 3.308017 2.069228 4.966884 12.171346 43 H 4.155954 2.792349 2.085203 5.149369 12.511778 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612672 1.517839 0.000000 15 C 4.645779 4.114393 2.695701 1.577322 0.000000 16 C 5.022962 5.027878 3.891067 2.589664 1.476503 17 C 5.728838 5.713569 4.984848 3.826590 2.448515 18 C 6.293542 5.847184 5.306366 4.376055 2.812374 19 C 5.792020 4.945249 4.520711 3.905517 2.442019 20 C 4.865546 3.897019 3.187911 2.689654 1.467348 21 C 5.470438 4.785946 2.599132 1.467190 1.586449 22 C 6.606416 6.172039 3.887731 2.619482 2.679741 23 C 8.505370 8.404723 6.089228 4.792629 4.887779 24 C 8.791763 8.376043 6.050747 4.834722 4.713093 25 C 10.189207 9.647029 7.336385 6.189851 5.938091 26 C 11.279948 10.865291 8.500157 7.333227 7.179343 27 C 12.569601 12.058054 9.711136 8.584667 8.344897 28 C 12.872854 12.166366 9.906830 8.852484 8.463235 29 C 11.938302 11.099496 8.935591 7.939738 7.447987 30 C 10.575143 9.796216 7.606876 6.570268 6.118876 31 C 14.267925 13.502815 11.268885 10.247562 9.817246 32 H 1.080241 3.137399 4.463143 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062016 4.425224 34 H 5.110776 5.455506 4.160090 2.758291 2.217646 35 H 7.345400 6.894335 6.352766 5.386157 3.812805 36 H 5.942350 4.881279 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031033 5.733476 5.866054 38 H 11.216792 10.978759 8.584385 7.387162 7.378714 39 H 13.423849 12.994156 10.615815 9.476102 9.294752 40 H 12.359433 11.379102 9.330630 8.420094 7.826735 41 H 9.896120 8.990425 6.912941 5.949647 5.389245 42 H 4.146575 2.666700 1.086073 2.177740 2.915542 43 H 3.904366 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074194 3.658809 2.644539 22 C 3.098167 4.146379 4.664843 4.599386 3.857611 23 C 4.748974 5.607808 6.339714 6.639386 6.124056 24 C 4.809509 5.543585 5.970554 6.148662 5.720028 25 C 6.041088 6.588730 6.823365 7.024963 6.759430 26 C 7.158757 7.707369 8.051293 8.348529 8.088248 27 C 8.344443 8.780562 8.989966 9.289351 9.132104 28 C 8.571642 8.888217 8.870615 9.091419 9.043276 29 C 7.673237 7.947961 7.781580 7.900401 7.884388 30 C 6.366717 6.747240 6.681368 6.777162 6.654821 31 C 9.926553 10.166107 10.062946 10.287624 10.314762 32 H 5.547832 6.175634 6.866452 6.523636 5.705724 33 H 5.513007 6.113609 6.001923 4.919466 3.920831 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715360 2.709101 37 H 5.579824 6.384013 7.202897 7.607926 7.135645 38 H 7.262722 7.902315 8.425702 8.775912 8.434516 39 H 9.230210 9.676639 9.956870 10.306515 10.140679 40 H 8.130358 8.300287 7.946955 7.990590 8.072250 41 H 5.773913 6.113841 5.893092 5.864585 5.763695 42 H 4.309114 5.251088 5.278642 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028399 2.508346 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270232 2.794429 29 C 6.492860 5.521979 4.950448 3.765426 2.422061 30 C 5.133191 4.137143 3.768406 2.486313 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295529 7.319422 9.048562 9.453966 10.879269 33 H 5.003082 6.456270 8.792586 8.603291 9.779576 34 H 2.953568 3.063201 4.299893 4.663571 5.987688 35 H 4.923053 5.324884 6.754086 6.299634 6.963319 36 H 1.085130 2.130240 4.480261 3.914093 4.953210 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288249 4.840326 2.737445 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953931 6.157758 5.889767 4.632821 3.404748 41 H 4.484924 3.744541 4.035301 2.679158 2.147676 42 H 2.758850 4.154231 6.485963 6.219215 7.372961 43 H 3.082865 4.119964 6.095541 6.159747 7.451661 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228058 13.598482 12.713161 11.340805 33 H 11.050930 12.175545 12.169831 11.034556 9.786451 34 H 6.960846 8.219542 8.620953 7.867504 6.542299 35 H 8.144890 8.962749 8.750823 7.671103 6.703845 36 H 6.255101 7.325345 7.327821 6.258786 4.971117 37 H 2.922567 4.252545 5.282360 5.303579 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736012 9.783809 8.717412 7.449325 43 H 8.518322 9.747068 10.032115 9.150780 7.832862 31 32 33 34 35 31 C 0.000000 32 H 15.005958 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007376 5.504134 6.080854 0.000000 35 H 9.852719 7.880557 6.996270 4.191200 0.000000 36 H 8.645953 6.865239 4.864263 3.963096 5.178131 37 H 6.621983 9.745318 9.770931 5.004974 7.557732 38 H 4.582941 11.781755 11.257405 6.905414 8.589099 39 H 2.675683 14.045635 13.147823 9.024885 9.916977 40 H 2.676306 13.175011 11.220778 8.448637 7.758289 41 H 4.595894 10.705877 8.914669 6.105255 5.945846 42 H 11.092662 5.195692 2.573310 4.785260 6.272275 43 H 11.397078 4.810914 3.530607 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591452 2.279721 0.000000 39 H 8.314094 4.705924 2.453799 0.000000 40 H 6.590610 6.321172 4.956566 4.303187 0.000000 41 H 4.194700 4.776294 4.296265 4.955353 2.475340 42 H 2.491785 7.491345 8.824397 10.690131 8.997643 43 H 3.227625 6.971421 8.519002 10.597360 9.609496 41 42 43 41 H 0.000000 42 H 6.657644 0.000000 43 H 7.235381 1.775805 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): 0.3258597 0.0643688 0.0619615 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 2863.8715327731 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 = 2863.8373848210 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1700 218. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001292 -0.000000259 -0.000000128 2 9 -0.000000280 -0.000001678 0.000000014 3 9 -0.000001172 0.000001154 0.000000096 4 8 0.000001102 0.000000677 -0.000000096 5 1 0.000001218 0.000000760 -0.000000145 6 7 0.000000010 0.000002023 -0.000000017 7 7 0.000000900 0.000001386 -0.000000077 8 7 0.000000208 0.000001803 -0.000000041 9 7 0.000000080 -0.000000162 -0.000000015 10 7 -0.000000961 -0.000001984 0.000000035 11 6 0.000000695 0.000001645 -0.000000076 12 6 -0.000000190 0.000002090 0.000000003 13 6 0.000000247 0.000001688 0.000000005 14 6 0.000000318 0.000000830 -0.000000056 15 6 -0.000000245 0.000000260 0.000000035 16 6 0.000000025 -0.000000489 0.000000010 17 6 -0.000000425 -0.000000923 0.000000050 18 6 -0.000001314 -0.000000921 0.000000117 19 6 -0.000001595 -0.000000070 0.000000127 20 6 -0.000000976 0.000000382 0.000000150 21 6 0.000000047 0.000000552 0.000000005 22 6 0.000000391 0.000000117 -0.000000035 23 6 0.000001195 -0.000000728 -0.000000104 24 6 0.000000495 -0.000000568 -0.000000039 25 6 0.000000173 -0.000000879 -0.000000001 26 6 0.000000643 -0.000001231 -0.000000068 27 6 0.000000322 -0.000001583 -0.000000066 28 6 -0.000000405 -0.000001452 -0.000000033 29 6 -0.000000826 -0.000001051 0.000000042 30 6 -0.000000575 -0.000000825 0.000000047 31 6 -0.000000807 -0.000001632 0.000000299 32 1 0.000001057 0.000001446 -0.000000100 33 1 -0.000000752 0.000002392 0.000000046 34 1 0.000000602 -0.000000601 -0.000000057 35 1 -0.000001611 -0.000001349 0.000000158 36 1 -0.000000398 0.000000906 0.000000026 37 1 0.000001627 -0.000001055 -0.000000142 38 1 0.000001210 -0.000001273 -0.000000119 39 1 0.000000667 -0.000001781 -0.000000047 40 1 -0.000001456 -0.000001017 0.000000164 41 1 -0.000000915 -0.000000534 0.000000104 42 1 -0.000000314 0.000001902 0.000000009 43 1 0.000000694 0.000002032 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 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 0.000000167 RMS 0.000000050 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= 9.09D-13 DEPred=-6.48D-12 R=-1.40D-01 Trust test=-1.40D-01 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.34456997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96266 -0.00000 0.00000 0.00000 0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 -0.00000 -0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 -0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 -0.00000 0.00000 0.00000 0.00000 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000336 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.331509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726863 5.241259 7.313435 2 9 0 -1.081508 8.017085 3.886780 3 9 0 3.942178 9.708349 4.065596 4 8 0 3.113896 5.632793 4.849616 5 1 0 3.282267 5.418402 3.910360 6 7 0 5.206627 7.486703 0.927474 7 7 0 4.349751 6.049028 2.434289 8 7 0 4.957431 7.084203 3.062083 9 7 0 2.067075 7.504732 8.473856 10 7 0 -0.540154 9.410959 15.374044 11 6 0 4.523297 6.339404 1.157413 12 6 0 5.457256 7.928576 2.149231 13 6 0 4.960816 7.154202 4.513333 14 6 0 3.562562 6.916605 5.053950 15 6 0 2.450170 8.030534 4.955496 16 6 0 1.092318 7.559586 4.617111 17 6 0 0.152943 8.435513 4.211210 18 6 0 0.395454 9.854109 4.353697 19 6 0 1.685148 10.264568 4.333167 20 6 0 2.693310 9.394635 4.472565 21 6 0 3.119329 7.538010 6.306965 22 6 0 2.338052 6.871815 7.369172 23 6 0 1.066644 5.465556 8.879412 24 6 0 1.345860 6.720267 9.346061 25 6 0 0.942435 7.281847 10.650000 26 6 0 0.409176 6.470528 11.659512 27 6 0 0.024125 7.012962 12.874865 28 6 0 0.174730 8.386427 13.099361 29 6 0 0.713004 9.206845 12.101938 30 6 0 1.092446 8.653124 10.889303 31 6 0 -0.220540 8.953010 14.357371 32 1 0 4.143990 5.700299 0.373453 33 1 0 5.982924 8.833457 2.414363 34 1 0 0.856080 6.508011 4.713100 35 1 0 -0.443358 10.491775 4.627975 36 1 0 3.765153 8.310313 6.711893 37 1 0 0.508531 4.673583 9.356800 38 1 0 0.300873 5.402553 11.506805 39 1 0 -0.386465 6.377557 13.651113 40 1 0 0.830301 10.270046 12.278005 41 1 0 1.509658 9.282271 10.112345 42 1 0 5.360562 8.120306 4.807272 43 1 0 5.603786 6.364192 4.909211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228205 0.000000 3 F 5.950712 5.303751 0.000000 4 O 2.854394 4.920703 4.232127 0.000000 5 H 3.745875 5.079000 4.343181 0.978016 0.000000 6 N 7.611260 6.969896 4.047512 4.816607 4.108362 7 N 5.598044 5.956640 4.027147 2.744885 1.927692 8 N 5.648628 6.165970 2.987293 2.949658 2.510107 9 N 2.566248 5.587249 5.273016 4.211306 5.162844 10 N 9.354099 11.584178 12.168021 11.763936 12.726643 11 C 6.850006 6.455843 4.488321 4.014733 3.157074 12 C 6.914225 6.766266 3.022500 4.249004 3.759405 13 C 4.685976 6.135701 2.785993 2.416378 2.488795 14 C 3.358846 4.913322 2.985763 1.375219 1.905512 15 C 3.723319 3.689863 2.415176 2.490161 2.933926 16 C 3.612126 2.338420 3.611517 2.802387 3.143254 17 C 4.722741 1.343208 3.999952 4.126748 4.357308 18 C 5.640132 2.402933 3.561391 5.045332 5.310907 19 C 5.841008 3.592329 2.339906 4.874565 5.120047 20 C 5.123972 4.060793 1.350449 3.804013 4.058740 21 C 2.868276 4.871740 3.226636 2.398697 3.203592 22 C 1.742231 5.013192 4.640341 2.912949 3.868764 23 C 1.714200 6.004268 7.031558 4.523103 5.440835 24 C 2.542478 6.113723 6.599455 4.952431 5.915350 25 C 3.988983 7.097751 7.631562 6.409296 7.373601 26 C 4.704868 8.064077 8.979596 7.375093 8.331325 27 C 6.080111 9.111332 10.010967 8.709545 9.670598 28 C 6.765954 9.305171 9.876743 9.180386 10.144146 29 C 6.299487 8.492622 8.675359 8.434115 9.383782 30 C 4.982985 7.359753 7.469769 7.048864 7.997774 31 C 8.196737 10.547536 11.127416 10.608473 11.571653 32 H 7.363191 6.709456 5.453175 4.593658 3.651266 33 H 7.417469 7.262278 2.767065 4.940246 4.603710 34 H 3.020707 2.591207 4.492819 2.425362 2.778133 35 H 6.284065 2.660958 4.490318 6.026018 6.335169 36 H 3.733038 5.617595 2.998120 3.325857 4.055233 37 H 2.445798 6.605176 8.070665 5.293649 6.157278 38 H 4.432134 8.173832 9.336518 7.230786 8.160572 39 H 6.776687 9.925388 11.032381 9.501239 10.452838 40 H 7.123165 8.896264 8.800167 9.049855 9.978380 41 H 4.920453 6.860941 6.531605 6.602166 7.519059 42 H 5.270060 6.508320 2.254722 3.352167 3.524776 43 H 4.698064 6.962082 3.828317 2.595775 2.698457 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173432 6.618614 6.149657 0.000000 10 N 15.666258 14.235554 13.682894 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400831 12 C 1.323162 2.200120 1.340183 7.188453 14.596645 13 C 3.609621 2.432537 1.452941 4.917556 12.381788 14 C 4.478366 2.869666 2.437474 3.778642 11.382373 15 C 4.911086 3.727098 3.281297 3.578001 10.926745 16 C 5.526869 4.202067 4.193233 3.978397 11.036492 17 C 6.101056 5.144507 5.121487 4.764495 11.226787 18 C 6.363254 5.813711 5.491109 5.028877 11.068866 19 C 5.631705 5.336350 4.736899 4.990778 11.295201 20 C 4.746013 4.253405 3.528994 4.469254 11.370919 21 C 5.770474 4.327659 3.756836 2.409100 9.955484 22 C 7.078297 5.392308 5.045520 1.301667 8.877459 23 C 9.190093 7.256641 7.183283 2.307288 7.767126 24 C 9.293307 7.566143 7.257015 1.377054 6.865380 25 C 10.618513 8.979285 8.586951 2.459694 5.389599 26 C 11.799355 10.040445 9.745717 3.737193 4.831678 27 C 13.031612 11.342215 10.983318 4.876921 3.509229 28 C 13.201679 11.689226 11.194506 5.074806 2.595170 29 C 12.166354 10.800980 10.209786 4.230092 3.509807 30 C 10.840898 9.427546 8.869329 2.846593 4.832452 31 C 14.559064 13.095059 12.565323 6.476607 1.159954 32 H 2.151133 2.100236 3.131391 8.554887 16.147072 33 H 2.151098 3.228110 2.128630 7.335996 14.520240 34 H 5.849450 4.196354 4.458580 4.074708 11.136979 35 H 7.392327 6.893776 6.575111 5.478641 10.800719 36 H 6.017947 4.873712 4.030631 2.576227 9.735499 37 H 10.051830 8.035420 8.076339 3.350232 7.729793 38 H 11.846195 9.955998 9.789014 4.091137 5.632955 39 H 13.942878 12.180181 11.882092 5.839038 3.491939 40 H 12.479334 11.273964 10.588484 4.862934 3.493084 41 H 10.062480 8.801849 8.150143 2.480929 5.648341 42 H 3.934206 3.308018 2.069229 4.966873 12.171315 43 H 4.155959 2.792342 2.085203 5.149354 12.511735 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054525 3.612664 1.517839 0.000000 15 C 4.645774 4.114375 2.695702 1.577322 0.000000 16 C 5.022945 5.027850 3.891065 2.589664 1.476502 17 C 5.728817 5.713535 4.984845 3.826590 2.448514 18 C 6.293527 5.847152 5.306366 4.376055 2.812374 19 C 5.792014 4.945224 4.520713 3.905517 2.442020 20 C 4.865545 3.897000 3.187913 2.689653 1.467348 21 C 5.470436 4.785937 2.599134 1.467190 1.586450 22 C 6.606415 6.172031 3.887731 2.619482 2.679745 23 C 8.505371 8.404718 6.089232 4.792631 4.887778 24 C 8.791765 8.376034 6.050741 4.834722 4.713106 25 C 10.189209 9.647017 7.336373 6.189850 5.938112 26 C 11.279950 10.865287 8.500160 7.333231 7.179353 27 C 12.569603 12.058047 9.711132 8.584669 8.344912 28 C 12.872858 12.166349 9.906810 8.852481 8.463264 29 C 11.938307 11.099472 8.935557 7.939730 7.448026 30 C 10.575147 9.796193 7.606843 6.570261 6.118914 31 C 14.267930 13.502796 11.268862 10.247558 9.817276 32 H 1.080241 3.137399 4.463143 4.870781 5.412406 33 H 3.151307 1.079551 2.875809 4.062005 4.425199 34 H 5.110756 5.455479 4.160088 2.758292 2.217646 35 H 7.345383 6.894303 6.352766 5.386157 3.812805 36 H 5.942350 4.881272 2.756786 2.175371 2.211874 37 H 9.280262 9.329197 7.031038 5.733479 5.866051 38 H 11.216794 10.978764 8.584404 7.387172 7.378713 39 H 13.423850 12.994153 10.615819 9.476106 9.294761 40 H 12.359439 11.379071 9.330582 8.420082 7.826783 41 H 9.896126 8.990395 6.912895 5.949635 5.389296 42 H 4.146576 2.666700 1.086073 2.177740 2.915546 43 H 3.904365 3.175887 1.092815 2.119600 3.567090 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639100 3.741276 4.074195 3.658807 2.644536 22 C 3.098181 4.146394 4.664854 4.599390 3.857611 23 C 4.748982 5.607817 6.339716 6.639383 6.124051 24 C 4.809544 5.543629 5.970590 6.148682 5.720038 25 C 6.041138 6.588798 6.823426 7.025000 6.759448 26 C 7.158781 7.707401 8.051319 8.348543 8.088255 27 C 8.344479 8.780613 8.990011 9.289378 9.132117 28 C 8.571709 8.888314 8.870707 9.091476 9.043304 29 C 7.673329 7.948095 7.781711 7.900483 7.884428 30 C 6.366806 6.747367 6.681490 6.777239 6.654858 31 C 9.926625 10.166213 10.063047 10.287686 10.314792 32 H 5.547818 6.175615 6.866441 6.523633 5.705726 33 H 5.512973 6.113566 6.001880 4.919427 3.920800 34 H 1.082050 2.112240 3.396721 3.865672 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477895 4.395128 4.393093 3.715356 2.709094 37 H 5.579827 6.384016 7.202894 7.607919 7.135639 38 H 7.262717 7.902306 8.425690 8.775904 8.434513 39 H 9.230231 9.676668 9.956894 10.306529 10.140686 40 H 8.130470 8.300452 7.947122 7.990697 8.072301 41 H 5.774030 6.114007 5.893257 5.864691 5.763747 42 H 4.309116 5.251089 5.278646 4.281507 2.974924 43 H 4.676284 5.872756 6.294032 5.558820 4.224347 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539552 1.475933 0.000000 26 C 6.093784 4.721081 3.028397 2.508346 1.400614 27 C 7.279648 5.973846 4.409644 3.779565 2.421904 28 C 7.451652 6.309443 5.209124 4.270233 2.794430 29 C 6.492851 5.521976 4.950453 3.765426 2.422061 30 C 5.133182 4.137139 3.768411 2.486313 1.400061 31 C 8.829835 7.727398 6.620213 5.705434 4.229645 32 H 6.295529 7.319423 9.048564 9.453971 10.879277 33 H 5.003069 6.456258 8.792578 8.603277 9.779557 34 H 2.953574 3.063219 4.299908 4.663611 5.987742 35 H 4.923056 5.324896 6.754088 6.299676 6.963393 36 H 1.085130 2.130238 4.480261 3.914086 4.953198 37 H 4.931806 3.482820 1.080097 2.211369 2.943413 38 H 6.288260 4.840334 2.737438 2.738098 2.162744 39 H 8.220325 6.865133 5.070739 4.653157 3.404466 40 H 6.953919 6.157753 5.889773 4.632821 3.404748 41 H 4.484909 3.744534 4.035307 2.679158 2.147676 42 H 2.758854 4.154231 6.485967 6.219208 7.372946 43 H 3.082870 4.119965 6.095548 6.159737 7.451640 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912901 13.228064 13.598494 12.713178 11.340821 33 H 11.050922 12.175532 12.169804 11.034517 9.786414 34 H 6.960874 8.219582 8.621024 7.867598 6.542390 35 H 8.144922 8.962805 8.750938 7.671267 6.703996 36 H 6.255104 7.325342 7.327802 6.258751 4.971081 37 H 2.922562 4.252544 5.282367 5.303589 4.304216 38 H 1.084260 2.131103 3.384620 3.872554 3.402074 39 H 2.146663 1.083921 2.157528 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736007 9.783784 8.717369 7.449283 43 H 8.518324 9.747059 10.032080 9.150723 7.832809 31 32 33 34 35 31 C 0.000000 32 H 15.005973 0.000000 33 H 13.458554 4.166973 0.000000 34 H 10.007452 5.504116 6.080824 0.000000 35 H 9.852847 7.880543 6.996227 4.191200 0.000000 36 H 8.645932 6.865240 4.864252 3.963101 5.178133 37 H 6.621990 9.745319 9.770924 5.004984 7.557727 38 H 4.582941 11.781754 11.257411 6.905412 8.589084 39 H 2.675685 14.045638 13.147817 9.024910 9.917008 40 H 2.676307 13.175032 11.220728 8.448749 7.758501 41 H 4.595894 10.705898 8.914621 6.105369 5.946049 42 H 11.092632 5.195693 2.573311 4.785261 6.272280 43 H 11.397038 4.810911 3.530620 4.753931 7.326936 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591471 2.279702 0.000000 39 H 8.314099 4.705919 2.453798 0.000000 40 H 6.590562 6.321185 4.956565 4.303187 0.000000 41 H 4.194644 4.776308 4.296265 4.955353 2.475340 42 H 2.491789 7.491350 8.824420 10.690136 8.997583 43 H 3.227634 6.971430 8.519030 10.597364 9.609421 41 42 43 41 H 0.000000 42 H 6.657584 0.000000 43 H 7.235307 1.775806 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): 0.3258581 0.0643685 0.0619615 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 2863.8705295614 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 = 2863.8363816293 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000010 -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 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2299 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001275 -0.000000379 -0.000000164 2 9 -0.000000237 -0.000001678 0.000000013 3 9 -0.000001194 0.000001090 0.000000097 4 8 0.000001313 0.000000645 -0.000000229 5 1 0.000001229 0.000000949 0.000000110 6 7 0.000000137 0.000002326 -0.000000104 7 7 0.000000716 0.000001233 0.000000023 8 7 0.000000072 0.000001778 -0.000000453 9 7 0.000000051 -0.000000061 -0.000000005 10 7 -0.000001068 -0.000001834 0.000000157 11 6 0.000000723 0.000001595 0.000000381 12 6 -0.000000013 0.000002014 -0.000000060 13 6 0.000000203 0.000001812 -0.000000055 14 6 -0.000000176 0.000000319 -0.000000111 15 6 0.000000190 0.000000730 -0.000000061 16 6 -0.000000116 -0.000000395 0.000000062 17 6 -0.000000525 -0.000001196 0.000000115 18 6 -0.000001227 -0.000000719 0.000000144 19 6 -0.000001575 -0.000000047 0.000000026 20 6 -0.000001136 0.000000237 0.000000230 21 6 0.000000279 0.000000499 -0.000000057 22 6 0.000000277 0.000000116 0.000000029 23 6 0.000001330 -0.000000771 -0.000000171 24 6 0.000000432 -0.000000555 -0.000000030 25 6 0.000000147 -0.000000806 -0.000000018 26 6 0.000000724 -0.000001312 -0.000000112 27 6 0.000000267 -0.000001378 0.000000190 28 6 -0.000000438 -0.000001466 -0.000000062 29 6 -0.000000912 -0.000000972 0.000000149 30 6 -0.000000645 -0.000000887 0.000000017 31 6 -0.000000614 -0.000001958 0.000000024 32 1 0.000001038 0.000001461 -0.000000058 33 1 -0.000000717 0.000002352 0.000000076 34 1 0.000000626 -0.000000594 -0.000000070 35 1 -0.000001629 -0.000001374 0.000000165 36 1 -0.000000365 0.000000808 0.000000039 37 1 0.000001630 -0.000001009 -0.000000155 38 1 0.000001297 -0.000001264 -0.000000090 39 1 0.000000743 -0.000001761 -0.000000080 40 1 -0.000001523 -0.000001059 0.000000123 41 1 -0.000000959 -0.000000527 0.000000078 42 1 -0.000000330 0.000001951 0.000000004 43 1 0.000000699 0.000002086 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 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 0.000000305 RMS 0.000000084 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= 9.19D-11 DEPred=-3.33D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.07208666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40057 0.59943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 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0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000200 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.597615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726892 5.241246 7.313444 2 9 0 -1.081509 8.017125 3.886832 3 9 0 3.942195 9.708342 4.065595 4 8 0 3.113888 5.632790 4.849607 5 1 0 3.282251 5.418405 3.910349 6 7 0 5.206620 7.486693 0.927461 7 7 0 4.349729 6.049026 2.434276 8 7 0 4.957423 7.084193 3.062070 9 7 0 2.067083 7.504727 8.473854 10 7 0 -0.540201 9.410969 15.374017 11 6 0 4.523276 6.339402 1.157400 12 6 0 5.457258 7.928561 2.149218 13 6 0 4.960817 7.154187 4.513320 14 6 0 3.562564 6.916598 5.053945 15 6 0 2.450183 8.030537 4.955507 16 6 0 1.092322 7.559604 4.617136 17 6 0 0.152950 8.435541 4.211250 18 6 0 0.395476 9.854134 4.353740 19 6 0 1.685173 10.264581 4.333197 20 6 0 2.693329 9.394638 4.472579 21 6 0 3.119348 7.537999 6.306968 22 6 0 2.338069 6.871806 7.369175 23 6 0 1.066666 5.465545 8.879417 24 6 0 1.345871 6.720261 9.346061 25 6 0 0.942434 7.281845 10.649994 26 6 0 0.409216 6.470519 11.659522 27 6 0 0.024153 7.012957 12.874871 28 6 0 0.174706 8.386430 13.099345 29 6 0 0.712939 9.206855 12.101905 30 6 0 1.092393 8.653131 10.889276 31 6 0 -0.220577 8.953016 14.357349 32 1 0 4.143959 5.700304 0.373440 33 1 0 5.982938 8.833434 2.414351 34 1 0 0.856076 6.508031 4.713123 35 1 0 -0.443327 10.491806 4.628031 36 1 0 3.765183 8.310293 6.711896 37 1 0 0.508554 4.673572 9.356806 38 1 0 0.300957 5.402537 11.506832 39 1 0 -0.386404 6.377547 13.651131 40 1 0 0.830196 10.270064 12.277955 41 1 0 1.509575 9.282283 10.112305 42 1 0 5.360570 8.120289 4.807259 43 1 0 5.603785 6.364174 4.909192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228220 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854392 4.920705 4.232126 0.000000 5 H 3.745876 5.079006 4.343177 0.978015 0.000000 6 N 7.611262 6.969921 4.047515 4.816608 4.108361 7 N 5.598041 5.956650 4.027143 2.744883 1.927689 8 N 5.648625 6.165979 2.987291 2.949658 2.510105 9 N 2.566248 5.587213 5.273017 4.211308 5.162844 10 N 9.354098 11.584094 12.168020 11.763937 12.726642 11 C 6.850006 6.455863 4.488319 4.014732 3.157072 12 C 6.914226 6.766285 3.022505 4.249005 3.759404 13 C 4.685970 6.135703 2.785992 2.416379 2.488795 14 C 3.358844 4.913322 2.985765 1.375219 1.905511 15 C 3.723327 3.689863 2.415175 2.490163 2.933928 16 C 3.612138 2.338420 3.611517 2.802389 3.143259 17 C 4.722755 1.343208 3.999952 4.126750 4.357313 18 C 5.640147 2.402934 3.561390 5.045334 5.310910 19 C 5.841020 3.592329 2.339906 4.874566 5.120047 20 C 5.123981 4.060794 1.350449 3.804014 4.058739 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004258 7.031563 4.523103 5.440835 24 C 2.542478 6.113690 6.599458 4.952431 5.915350 25 C 3.988983 7.097699 7.631563 6.409296 7.373600 26 C 4.704868 8.064054 8.979597 7.375092 8.331325 27 C 6.080111 9.111294 10.010968 8.709545 9.670597 28 C 6.765953 9.305097 9.876743 9.180386 10.144144 29 C 6.299486 8.492521 8.675359 8.434117 9.383780 30 C 4.982984 7.359658 7.469770 7.048865 7.997772 31 C 8.196736 10.547456 11.127416 10.608474 11.571651 32 H 7.363192 6.709478 5.453172 4.593656 3.651264 33 H 7.417469 7.262298 2.767074 4.940247 4.603710 34 H 3.020717 2.591208 4.492818 2.425364 2.778139 35 H 6.284082 2.660958 4.490318 6.026020 6.335172 36 H 3.733034 5.617593 2.998129 3.325857 4.055232 37 H 2.445799 6.605169 8.070670 5.293648 6.157278 38 H 4.432134 8.173841 9.336518 7.230784 8.160572 39 H 6.776687 9.925367 11.032383 9.501239 10.452839 40 H 7.123163 8.896139 8.800166 9.049857 9.978378 41 H 4.920451 6.860820 6.531605 6.602167 7.519056 42 H 5.270054 6.508318 2.254720 3.352167 3.524774 43 H 4.698052 6.962084 3.828315 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173436 6.618613 6.149660 0.000000 10 N 15.666262 14.235554 13.682902 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400829 12 C 1.323162 2.200120 1.340183 7.188459 14.596655 13 C 3.609621 2.432537 1.452941 4.917561 12.381801 14 C 4.478370 2.869665 2.437475 3.778642 11.382375 15 C 4.911096 3.727099 3.281299 3.577990 10.926726 16 C 5.526886 4.202074 4.193239 3.978372 11.036448 17 C 6.101078 5.144515 5.121495 4.764464 11.226722 18 C 6.363275 5.813717 5.491116 5.028849 11.068802 19 C 5.631721 5.336353 4.736903 4.990761 11.295161 20 C 4.746024 4.253406 3.528996 4.469245 11.370898 21 C 5.770479 4.327658 3.756836 2.409101 9.955486 22 C 7.078301 5.392307 5.045521 1.301668 8.877459 23 C 9.190096 7.256638 7.183282 2.307288 7.767124 24 C 9.293310 7.566141 7.257017 1.377054 6.865379 25 C 10.618516 8.979283 8.586955 2.459694 5.389598 26 C 11.799357 10.040442 9.745715 3.737190 4.831678 27 C 13.031615 11.342213 10.983318 4.876920 3.509229 28 C 13.201683 11.689225 11.194512 5.074806 2.595170 29 C 12.166360 10.800981 10.209797 4.230095 3.509806 30 C 10.840904 9.427546 8.869339 2.846597 4.832451 31 C 14.559068 13.095058 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147065 33 H 2.151098 3.228110 2.128630 7.336004 14.520256 34 H 5.849466 4.196361 4.458586 4.074683 11.136934 35 H 7.392349 6.893783 6.575117 5.478610 10.800640 36 H 6.017951 4.873710 4.030631 2.576233 9.735511 37 H 10.051832 8.035417 8.076338 3.350232 7.729789 38 H 11.846195 9.955992 9.789007 4.091132 5.632956 39 H 13.942880 12.180178 11.882090 5.839035 3.491939 40 H 12.479341 11.273966 10.588500 4.862938 3.493083 41 H 10.062487 8.801850 8.150158 2.480936 5.648341 42 H 3.934206 3.308017 2.069228 4.966879 12.171332 43 H 4.155956 2.792344 2.085203 5.149362 12.511758 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612668 1.517839 0.000000 15 C 4.645780 4.114384 2.695701 1.577322 0.000000 16 C 5.022958 5.027864 3.891066 2.589664 1.476503 17 C 5.728834 5.713552 4.984846 3.826590 2.448514 18 C 6.293542 5.847169 5.306366 4.376055 2.812374 19 C 5.792024 4.945237 4.520712 3.905518 2.442020 20 C 4.865551 3.897010 3.187911 2.689654 1.467348 21 C 5.470438 4.785942 2.599133 1.467190 1.586450 22 C 6.606416 6.172035 3.887731 2.619482 2.679743 23 C 8.505371 8.404720 6.089231 4.792630 4.887778 24 C 8.791764 8.376039 6.050744 4.834722 4.713098 25 C 10.189208 9.647023 7.336380 6.189851 5.938100 26 C 11.279949 10.865288 8.500158 7.333229 7.179347 27 C 12.569602 12.058050 9.711134 8.584668 8.344903 28 C 12.872856 12.166358 9.906821 8.852483 8.463247 29 C 11.938306 11.099485 8.935577 7.939735 7.448003 30 C 10.575146 9.796206 7.606862 6.570265 6.118891 31 C 14.267928 13.502806 11.268875 10.247560 9.817259 32 H 1.080241 3.137399 4.463142 4.870782 5.412412 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110769 5.455491 4.160089 2.758290 2.217646 35 H 7.345399 6.894320 6.352766 5.386157 3.812806 36 H 5.942351 4.881276 2.756783 2.175371 2.211875 37 H 9.280261 9.329199 7.031035 5.733477 5.866053 38 H 11.216793 10.978760 8.584392 7.387166 7.378714 39 H 13.423850 12.994154 10.615816 9.476104 9.294756 40 H 12.359438 11.379088 9.330610 8.420089 7.826755 41 H 9.896124 8.990412 6.912922 5.949642 5.389265 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175883 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644538 22 C 3.098172 4.146384 4.664847 4.599387 3.857611 23 C 4.748977 5.607810 6.339713 6.639384 6.124053 24 C 4.809523 5.543602 5.970567 6.148669 5.720031 25 C 6.041109 6.588758 6.823390 7.024977 6.759436 26 C 7.158767 7.707383 8.051304 8.348534 8.088251 27 C 8.344459 8.780584 8.989985 9.289362 9.132109 28 C 8.571670 8.888257 8.870653 9.091442 9.043286 29 C 7.673274 7.948016 7.781633 7.900434 7.884403 30 C 6.366753 6.747291 6.681417 6.777192 6.654835 31 C 9.926583 10.166152 10.062988 10.287649 10.314774 32 H 5.547832 6.175634 6.866456 6.523643 5.705732 33 H 5.512987 6.113584 6.001899 4.919444 3.920813 34 H 1.082050 2.112240 3.396722 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715359 2.709098 37 H 5.579824 6.384012 7.202894 7.607921 7.135641 38 H 7.262721 7.902312 8.425697 8.775909 8.434514 39 H 9.230220 9.676653 9.956881 10.306521 10.140681 40 H 8.130403 8.300354 7.947022 7.990633 8.072269 41 H 5.773960 6.113907 5.893157 5.864626 5.763715 42 H 4.309113 5.251087 5.278642 4.281502 2.974920 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409645 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492856 5.521978 4.950450 3.765426 2.422061 30 C 5.133188 4.137141 3.768408 2.486313 1.400061 31 C 8.829837 7.727398 6.620211 5.705433 4.229644 32 H 6.295530 7.319424 9.048563 9.453969 10.879273 33 H 5.003075 6.456263 8.792581 8.603283 9.779566 34 H 2.953570 3.063208 4.299899 4.663588 5.987711 35 H 4.923054 5.324889 6.754085 6.299650 6.963349 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288253 4.840329 2.737442 2.738097 2.162744 39 H 8.220322 6.865131 5.070741 4.653156 3.404466 40 H 6.953926 6.157756 5.889769 4.632821 3.404748 41 H 4.484918 3.744538 4.035303 2.679158 2.147676 42 H 2.758851 4.154231 6.485965 6.219213 7.372955 43 H 3.082867 4.119964 6.095545 6.159743 7.451652 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228062 13.598489 12.713170 11.340813 33 H 11.050924 12.175538 12.169817 11.034538 9.786434 34 H 6.960859 8.219560 8.620984 7.867543 6.542336 35 H 8.144904 8.962773 8.750870 7.671170 6.703906 36 H 6.255102 7.325343 7.327812 6.258772 4.971102 37 H 2.922565 4.252545 5.282363 5.303583 4.304209 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736010 9.783798 8.717394 7.449308 43 H 8.518322 9.747063 10.032099 9.150756 7.832840 31 32 33 34 35 31 C 0.000000 32 H 15.005966 0.000000 33 H 13.458570 4.166973 0.000000 34 H 10.007409 5.504130 6.080836 0.000000 35 H 9.852773 7.880560 6.996246 4.191200 0.000000 36 H 8.645944 6.865241 4.864257 3.963098 5.178132 37 H 6.621986 9.745318 9.770927 5.004978 7.557727 38 H 4.582941 11.781755 11.257405 6.905415 8.589094 39 H 2.675684 14.045637 13.147818 9.024897 9.916991 40 H 2.676307 13.175022 11.220755 8.448683 7.758375 41 H 4.595894 10.705888 8.914647 6.105301 5.945927 42 H 11.092649 5.195692 2.573310 4.785259 6.272275 43 H 11.397059 4.810911 3.530614 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591459 2.279714 0.000000 39 H 8.314095 4.705922 2.453799 0.000000 40 H 6.590590 6.321177 4.956565 4.303187 0.000000 41 H 4.194677 4.776299 4.296265 4.955353 2.475340 42 H 2.491786 7.491348 8.824406 10.690133 8.997618 43 H 3.227627 6.971426 8.519013 10.597360 9.609464 41 42 43 41 H 0.000000 42 H 6.657620 0.000000 43 H 7.235351 1.775805 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): 0.3258590 0.0643687 0.0619615 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 2863.8710400533 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 = 2863.8368921125 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000011 0.000014 -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 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2795 107. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1750 1299. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001300 -0.000000263 -0.000000139 2 9 -0.000000287 -0.000001673 0.000000033 3 9 -0.000001131 0.000001160 0.000000077 4 8 0.000001118 0.000000670 -0.000000106 5 1 0.000001219 0.000000769 -0.000000127 6 7 0.000000073 0.000002047 -0.000000055 7 7 0.000000850 0.000001435 -0.000000052 8 7 0.000000163 0.000001795 -0.000000103 9 7 0.000000073 -0.000000140 -0.000000028 10 7 -0.000000983 -0.000001963 0.000000072 11 6 0.000000639 0.000001609 -0.000000007 12 6 -0.000000139 0.000002069 0.000000094 13 6 0.000000264 0.000001703 -0.000000020 14 6 0.000000286 0.000000783 -0.000000110 15 6 -0.000000228 0.000000303 0.000000107 16 6 0.000000047 -0.000000515 0.000000034 17 6 -0.000000457 -0.000000957 0.000000028 18 6 -0.000001315 -0.000000847 0.000000142 19 6 -0.000001580 -0.000000126 0.000000116 20 6 -0.000001029 0.000000410 0.000000089 21 6 0.000000081 0.000000530 -0.000000012 22 6 0.000000366 0.000000119 -0.000000010 23 6 0.000001208 -0.000000742 -0.000000091 24 6 0.000000476 -0.000000575 -0.000000061 25 6 0.000000175 -0.000000892 0.000000007 26 6 0.000000671 -0.000001242 -0.000000049 27 6 0.000000341 -0.000001496 -0.000000026 28 6 -0.000000417 -0.000001426 0.000000024 29 6 -0.000000898 -0.000001080 0.000000119 30 6 -0.000000614 -0.000000811 0.000000035 31 6 -0.000000748 -0.000001721 0.000000114 32 1 0.000001043 0.000001448 -0.000000114 33 1 -0.000000732 0.000002394 0.000000036 34 1 0.000000597 -0.000000599 -0.000000051 35 1 -0.000001608 -0.000001351 0.000000161 36 1 -0.000000365 0.000000901 0.000000027 37 1 0.000001634 -0.000001049 -0.000000139 38 1 0.000001230 -0.000001281 -0.000000119 39 1 0.000000679 -0.000001779 -0.000000056 40 1 -0.000001465 -0.000001030 0.000000151 41 1 -0.000000917 -0.000000530 0.000000087 42 1 -0.000000319 0.000001899 0.000000004 43 1 0.000000696 0.000002041 -0.000000081 ------------------------------------------------------------------- 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 0.000000092 RMS 0.000000022 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= -1.00D-10 DEPred=-4.60D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.59293107D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 -0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 0.00000 0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 -0.00000 -0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 -0.00000 0.00000 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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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 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 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.596037D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726892 5.241246 7.313444 2 9 0 -1.081510 8.017118 3.886834 3 9 0 3.942192 9.708342 4.065593 4 8 0 3.113891 5.632790 4.849608 5 1 0 3.282253 5.418405 3.910349 6 7 0 5.206621 7.486696 0.927461 7 7 0 4.349726 6.049030 2.434275 8 7 0 4.957423 7.084195 3.062070 9 7 0 2.067085 7.504727 8.473855 10 7 0 -0.540201 9.410970 15.374017 11 6 0 4.523274 6.339406 1.157399 12 6 0 5.457260 7.928562 2.149218 13 6 0 4.960817 7.154190 4.513320 14 6 0 3.562565 6.916598 5.053945 15 6 0 2.450182 8.030536 4.955507 16 6 0 1.092322 7.559600 4.617137 17 6 0 0.152949 8.435535 4.211250 18 6 0 0.395473 9.854130 4.353739 19 6 0 1.685169 10.264578 4.333195 20 6 0 2.693327 9.394636 4.472578 21 6 0 3.119349 7.538000 6.306968 22 6 0 2.338070 6.871806 7.369176 23 6 0 1.066667 5.465545 8.879417 24 6 0 1.345872 6.720261 9.346061 25 6 0 0.942435 7.281845 10.649994 26 6 0 0.409208 6.470521 11.659520 27 6 0 0.024145 7.012959 12.874867 28 6 0 0.174706 8.386431 13.099345 29 6 0 0.712948 9.206855 12.101908 30 6 0 1.092402 8.653130 10.889279 31 6 0 -0.220576 8.953017 14.357349 32 1 0 4.143956 5.700309 0.373439 33 1 0 5.982942 8.833434 2.414352 34 1 0 0.856078 6.508027 4.713125 35 1 0 -0.443331 10.491801 4.628030 36 1 0 3.765183 8.310294 6.711895 37 1 0 0.508554 4.673573 9.356806 38 1 0 0.300942 5.402540 11.506827 39 1 0 -0.386419 6.377551 13.651126 40 1 0 0.830211 10.270062 12.277961 41 1 0 1.509591 9.282280 10.112311 42 1 0 5.360569 8.120291 4.807259 43 1 0 5.603786 6.364176 4.909192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228216 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079004 4.343176 0.978015 0.000000 6 N 7.611264 6.969923 4.047513 4.816609 4.108363 7 N 5.598041 5.956645 4.027138 2.744883 1.927689 8 N 5.648626 6.165978 2.987289 2.949658 2.510106 9 N 2.566248 5.587214 5.273018 4.211308 5.162844 10 N 9.354098 11.584093 12.168021 11.763937 12.726642 11 C 6.850007 6.455860 4.488315 4.014732 3.157073 12 C 6.914227 6.766289 3.022505 4.249006 3.759405 13 C 4.685971 6.135703 2.785992 2.416379 2.488795 14 C 3.358844 4.913322 2.985765 1.375219 1.905510 15 C 3.723326 3.689863 2.415176 2.490163 2.933926 16 C 3.612135 2.338420 3.611517 2.802389 3.143257 17 C 4.722753 1.343208 3.999952 4.126749 4.357311 18 C 5.640144 2.402934 3.561391 5.045334 5.310908 19 C 5.841018 3.592329 2.339906 4.874566 5.120046 20 C 5.123980 4.060794 1.350449 3.804013 4.058738 21 C 2.868276 4.871737 3.226642 2.398698 3.203592 22 C 1.742231 5.013180 4.640345 2.912950 3.868764 23 C 1.714200 6.004255 7.031563 4.523103 5.440835 24 C 2.542478 6.113689 6.599458 4.952431 5.915350 25 C 3.988983 7.097698 7.631564 6.409297 7.373600 26 C 4.704868 8.064047 8.979598 7.375093 8.331325 27 C 6.080111 9.111288 10.010969 8.709546 9.670598 28 C 6.765953 9.305097 9.876744 9.180387 10.144144 29 C 6.299486 8.492526 8.675360 8.434117 9.383779 30 C 4.982984 7.359664 7.469771 7.048865 7.997772 31 C 8.196736 10.547455 11.127417 10.608474 11.571651 32 H 7.363192 6.709473 5.453167 4.593656 3.651265 33 H 7.417471 7.262304 2.767078 4.940249 4.603711 34 H 3.020714 2.591208 4.492818 2.425364 2.778138 35 H 6.284079 2.660958 4.490318 6.026020 6.335171 36 H 3.733035 5.617593 2.998131 3.325857 4.055232 37 H 2.445799 6.605165 8.070670 5.293648 6.157278 38 H 4.432134 8.173830 9.336520 7.230785 8.160572 39 H 6.776687 9.925358 11.032384 9.501239 10.452839 40 H 7.123163 8.896148 8.800168 9.049857 9.978377 41 H 4.920451 6.860832 6.531606 6.602167 7.519056 42 H 5.270055 6.508318 2.254721 3.352167 3.524775 43 H 4.698054 6.962084 3.828315 2.595777 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618612 6.149660 0.000000 10 N 15.666262 14.235552 13.682901 7.618657 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188460 14.596656 13 C 3.609621 2.432537 1.452941 4.917561 12.381801 14 C 4.478371 2.869663 2.437475 3.778642 11.382375 15 C 4.911097 3.727096 3.281299 3.577990 10.926726 16 C 5.526887 4.202070 4.193239 3.978373 11.036447 17 C 6.101079 5.144510 5.121494 4.764465 11.226722 18 C 6.363276 5.813712 5.491114 5.028850 11.068803 19 C 5.631720 5.336347 4.736901 4.990762 11.295162 20 C 4.746024 4.253401 3.528995 4.469246 11.370899 21 C 5.770479 4.327656 3.756836 2.409101 9.955486 22 C 7.078302 5.392306 5.045521 1.301667 8.877459 23 C 9.190097 7.256638 7.183282 2.307288 7.767125 24 C 9.293311 7.566140 7.257017 1.377054 6.865380 25 C 10.618517 8.979282 8.586955 2.459694 5.389599 26 C 11.799359 10.040442 9.745717 3.737191 4.831678 27 C 13.031616 11.342212 10.983319 4.876920 3.509229 28 C 13.201683 11.689223 11.194511 5.074806 2.595170 29 C 12.166360 10.800979 10.209796 4.230094 3.509806 30 C 10.840904 9.427544 8.869338 2.846597 4.832451 31 C 14.559068 13.095057 12.565330 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147063 33 H 2.151098 3.228110 2.128630 7.336006 14.520257 34 H 5.849468 4.196357 4.458586 4.074683 11.136934 35 H 7.392349 6.893778 6.575116 5.478611 10.800639 36 H 6.017951 4.873709 4.030630 2.576233 9.735511 37 H 10.051833 8.035417 8.076338 3.350232 7.729789 38 H 11.846197 9.955993 9.789009 4.091133 5.632956 39 H 13.942882 12.180178 11.882092 5.839036 3.491939 40 H 12.479341 11.273963 10.588497 4.862937 3.493083 41 H 10.062486 8.801847 8.150155 2.480935 5.648341 42 H 3.934206 3.308017 2.069228 4.966879 12.171332 43 H 4.155956 2.792346 2.085203 5.149363 12.511759 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645778 4.114386 2.695701 1.577322 0.000000 16 C 5.022956 5.027866 3.891066 2.589664 1.476503 17 C 5.728831 5.713555 4.984846 3.826590 2.448515 18 C 6.293538 5.847172 5.306366 4.376055 2.812374 19 C 5.792019 4.945239 4.520711 3.905518 2.442020 20 C 4.865547 3.897012 3.187911 2.689654 1.467348 21 C 5.470438 4.785943 2.599133 1.467190 1.586450 22 C 6.606416 6.172036 3.887732 2.619482 2.679743 23 C 8.505371 8.404721 6.089231 4.792630 4.887777 24 C 8.791764 8.376040 6.050745 4.834722 4.713097 25 C 10.189208 9.647024 7.336380 6.189851 5.938100 26 C 11.279949 10.865291 8.500160 7.333230 7.179346 27 C 12.569602 12.058052 9.711136 8.584668 8.344902 28 C 12.872856 12.166359 9.906821 8.852483 8.463247 29 C 11.938305 11.099485 8.935575 7.939734 7.448004 30 C 10.575145 9.796206 7.606860 6.570264 6.118892 31 C 14.267928 13.502807 11.268875 10.247560 9.817258 32 H 1.080241 3.137399 4.463142 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062012 4.425213 34 H 5.110768 5.455494 4.160089 2.758290 2.217646 35 H 7.345395 6.894322 6.352765 5.386157 3.812806 36 H 5.942350 4.881277 2.756783 2.175372 2.211875 37 H 9.280262 9.329200 7.031036 5.733477 5.866051 38 H 11.216794 10.978763 8.584396 7.387167 7.378712 39 H 13.423850 12.994156 10.615819 9.476105 9.294754 40 H 12.359436 11.379087 9.330607 8.420088 7.826756 41 H 9.896123 8.990411 6.912918 5.949641 5.389268 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658808 2.644538 22 C 3.098172 4.146384 4.664847 4.599387 3.857611 23 C 4.748975 5.607808 6.339711 6.639383 6.124052 24 C 4.809522 5.543602 5.970567 6.148669 5.720031 25 C 6.041108 6.588757 6.823389 7.024978 6.759437 26 C 7.158764 7.707378 8.051299 8.348532 8.088250 27 C 8.344456 8.780580 8.989981 9.289360 9.132108 28 C 8.571670 8.888257 8.870653 9.091442 9.043287 29 C 7.673277 7.948020 7.781637 7.900437 7.884405 30 C 6.366756 6.747295 6.681422 6.777196 6.654837 31 C 9.926583 10.166152 10.062988 10.287650 10.314774 32 H 5.547828 6.175628 6.866450 6.523637 5.705727 33 H 5.512992 6.113590 6.001904 4.919449 3.920818 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715360 2.709099 37 H 5.579822 6.384009 7.202891 7.607919 7.135640 38 H 7.262715 7.902304 8.425690 8.775904 8.434512 39 H 9.230215 9.676646 9.956874 10.306517 10.140680 40 H 8.130408 8.300361 7.947030 7.990638 8.072272 41 H 5.773966 6.113917 5.893167 5.864633 5.763718 42 H 4.309113 5.251087 5.278642 4.281503 2.974920 43 H 4.676286 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217093 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028398 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492856 5.521977 4.950450 3.765426 2.422061 30 C 5.133187 4.137141 3.768409 2.486313 1.400061 31 C 8.829837 7.727398 6.620211 5.705433 4.229645 32 H 6.295529 7.319423 9.048562 9.453968 10.879273 33 H 5.003077 6.456265 8.792583 8.603285 9.779568 34 H 2.953570 3.063208 4.299896 4.663587 5.987710 35 H 4.923054 5.324889 6.754083 6.299649 6.963348 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211368 2.943412 38 H 6.288254 4.840330 2.737442 2.738097 2.162744 39 H 8.220323 6.865131 5.070741 4.653156 3.404466 40 H 6.953925 6.157756 5.889770 4.632821 3.404748 41 H 4.484916 3.744537 4.035304 2.679158 2.147676 42 H 2.758851 4.154231 6.485966 6.219212 7.372955 43 H 3.082867 4.119965 6.095546 6.159744 7.451653 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228061 13.598487 12.713169 11.340812 33 H 11.050927 12.175540 12.169819 11.034538 9.786434 34 H 6.960855 8.219557 8.620983 7.867546 6.542339 35 H 8.144898 8.962768 8.750870 7.671175 6.703912 36 H 6.255103 7.325344 7.327812 6.258769 4.971099 37 H 2.922564 4.252545 5.282364 5.303584 4.304210 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613431 9.736011 9.783798 8.717391 7.449305 43 H 8.518326 9.747067 10.032100 9.150754 7.832838 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458571 4.166973 0.000000 34 H 10.007409 5.504128 6.080840 0.000000 35 H 9.852773 7.880554 6.996252 4.191200 0.000000 36 H 8.645943 6.865240 4.864259 3.963098 5.178132 37 H 6.621987 9.745318 9.770929 5.004975 7.557724 38 H 4.582941 11.781755 11.257410 6.905408 8.589084 39 H 2.675684 14.045637 13.147822 9.024892 9.916983 40 H 2.676307 13.175021 11.220754 8.448688 7.758384 41 H 4.595894 10.705887 8.914646 6.105307 5.945939 42 H 11.092648 5.195692 2.573310 4.785259 6.272275 43 H 11.397060 4.810912 3.530612 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591462 2.279712 0.000000 39 H 8.314097 4.705921 2.453799 0.000000 40 H 6.590587 6.321179 4.956565 4.303187 0.000000 41 H 4.194673 4.776301 4.296265 4.955353 2.475340 42 H 2.491786 7.491348 8.824410 10.690136 8.997613 43 H 3.227628 6.971428 8.519020 10.597366 9.609460 41 42 43 41 H 0.000000 42 H 6.657615 0.000000 43 H 7.235345 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8711295260 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 = 2863.8369815833 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3186. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3229 3103. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001351 -0.000000267 -0.000000113 2 9 -0.000000299 -0.000001684 0.000000008 3 9 -0.000001116 0.000001158 0.000000101 4 8 0.000001103 0.000000672 -0.000000087 5 1 0.000001221 0.000000761 -0.000000142 6 7 0.000000036 0.000002053 -0.000000017 7 7 0.000000888 0.000001382 -0.000000059 8 7 0.000000212 0.000001806 -0.000000127 9 7 -0.000000010 -0.000000144 -0.000000069 10 7 -0.000000977 -0.000001979 0.000000034 11 6 0.000000695 0.000001596 -0.000000023 12 6 -0.000000215 0.000002118 0.000000063 13 6 0.000000228 0.000001684 -0.000000002 14 6 0.000000287 0.000000834 -0.000000057 15 6 -0.000000258 0.000000305 0.000000028 16 6 0.000000025 -0.000000502 0.000000007 17 6 -0.000000398 -0.000000923 0.000000085 18 6 -0.000001291 -0.000000905 0.000000142 19 6 -0.000001562 -0.000000102 0.000000148 20 6 -0.000001113 0.000000403 0.000000086 21 6 0.000000131 0.000000491 0.000000006 22 6 0.000000352 0.000000144 -0.000000029 23 6 0.000001162 -0.000000737 -0.000000099 24 6 0.000000549 -0.000000566 -0.000000054 25 6 0.000000154 -0.000000896 0.000000028 26 6 0.000000697 -0.000001240 -0.000000053 27 6 0.000000384 -0.000001582 -0.000000020 28 6 -0.000000398 -0.000001473 -0.000000038 29 6 -0.000000914 -0.000001029 0.000000016 30 6 -0.000000638 -0.000000799 0.000000024 31 6 -0.000000791 -0.000001646 0.000000276 32 1 0.000001050 0.000001450 -0.000000106 33 1 -0.000000735 0.000002385 0.000000030 34 1 0.000000598 -0.000000595 -0.000000055 35 1 -0.000001612 -0.000001340 0.000000155 36 1 -0.000000367 0.000000884 0.000000009 37 1 0.000001642 -0.000001057 -0.000000132 38 1 0.000001307 -0.000001290 -0.000000084 39 1 0.000000750 -0.000001791 -0.000000019 40 1 -0.000001536 -0.000001004 0.000000130 41 1 -0.000000983 -0.000000523 0.000000075 42 1 -0.000000303 0.000001910 0.000000007 43 1 0.000000694 0.000002043 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000341 RMS 0.000000069 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 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.38684951D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05061 0.94939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 0.00000 -0.00000 0.00000 -0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 -0.00000 0.00000 -0.00000 -0.00000 2.05750 R31 2.53012 -0.00000 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3.06522 0.00000 0.00000 -0.00000 0.00000 3.06522 D55 -2.55057 -0.00000 -0.00000 0.00000 0.00000 -2.55057 D56 0.49383 0.00000 -0.00000 0.00000 -0.00000 0.49383 D57 1.17528 -0.00000 -0.00000 0.00000 0.00000 1.17528 D58 -2.06351 0.00000 0.00000 0.00000 0.00000 -2.06351 D59 -0.23612 0.00000 -0.00000 0.00000 -0.00000 -0.23612 D60 -2.57335 0.00000 -0.00000 0.00000 0.00000 -2.57335 D61 2.28090 0.00000 -0.00000 0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 -0.00000 0.00000 -0.00000 -0.05633 D63 3.12892 0.00000 -0.00000 0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 -0.00000 -0.00000 0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 0.00000 2.91799 D67 -2.84926 0.00000 0.00000 -0.00000 0.00000 -2.84926 D68 0.46074 0.00000 -0.00000 0.00000 -0.00000 0.46074 D69 0.48318 0.00000 -0.00000 0.00000 -0.00000 0.48318 D70 -2.49000 0.00000 -0.00000 0.00000 -0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 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0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 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 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.066106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726895 5.241244 7.313445 2 9 0 -1.081510 8.017125 3.886840 3 9 0 3.942195 9.708341 4.065593 4 8 0 3.113889 5.632789 4.849607 5 1 0 3.282251 5.418405 3.910348 6 7 0 5.206619 7.486694 0.927459 7 7 0 4.349725 6.049029 2.434274 8 7 0 4.957422 7.084193 3.062068 9 7 0 2.067086 7.504726 8.473855 10 7 0 -0.540207 9.410971 15.374013 11 6 0 4.523272 6.339405 1.157398 12 6 0 5.457259 7.928560 2.149217 13 6 0 4.960817 7.154187 4.513318 14 6 0 3.562566 6.916597 5.053945 15 6 0 2.450184 8.030537 4.955508 16 6 0 1.092322 7.559603 4.617140 17 6 0 0.152950 8.435540 4.211255 18 6 0 0.395476 9.854134 4.353745 19 6 0 1.685174 10.264580 4.333199 20 6 0 2.693330 9.394637 4.472580 21 6 0 3.119351 7.537998 6.306968 22 6 0 2.338072 6.871804 7.369176 23 6 0 1.066669 5.465544 8.879418 24 6 0 1.345873 6.720260 9.346061 25 6 0 0.942435 7.281845 10.649994 26 6 0 0.409215 6.470519 11.659522 27 6 0 0.024150 7.012958 12.874869 28 6 0 0.174703 8.386431 13.099342 29 6 0 0.712938 9.206856 12.101903 30 6 0 1.092394 8.653131 10.889275 31 6 0 -0.220581 8.953018 14.357346 32 1 0 4.143953 5.700308 0.373438 33 1 0 5.982941 8.833432 2.414350 34 1 0 0.856077 6.508030 4.713127 35 1 0 -0.443326 10.491806 4.628037 36 1 0 3.765187 8.310291 6.711896 37 1 0 0.508557 4.673571 9.356807 38 1 0 0.300956 5.402538 11.506832 39 1 0 -0.386409 6.377549 13.651129 40 1 0 0.830195 10.270064 12.277954 41 1 0 1.509577 9.282282 10.112305 42 1 0 5.360570 8.120289 4.807257 43 1 0 5.603786 6.364173 4.909189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228219 0.000000 3 F 5.950718 5.303751 0.000000 4 O 2.854393 4.920706 4.232126 0.000000 5 H 3.745876 5.079006 4.343176 0.978015 0.000000 6 N 7.611264 6.969925 4.047514 4.816609 4.108362 7 N 5.598041 5.956648 4.027139 2.744882 1.927688 8 N 5.648625 6.165980 2.987290 2.949658 2.510105 9 N 2.566248 5.587210 5.273018 4.211308 5.162844 10 N 9.354098 11.584083 12.168020 11.763937 12.726642 11 C 6.850007 6.455864 4.488316 4.014732 3.157073 12 C 6.914227 6.766289 3.022505 4.249006 3.759405 13 C 4.685970 6.135703 2.785992 2.416379 2.488795 14 C 3.358844 4.913322 2.985765 1.375219 1.905510 15 C 3.723327 3.689863 2.415176 2.490163 2.933927 16 C 3.612137 2.338420 3.611517 2.802389 3.143258 17 C 4.722755 1.343208 3.999952 4.126750 4.357312 18 C 5.640146 2.402934 3.561391 5.045334 5.310909 19 C 5.841020 3.592329 2.339906 4.874566 5.120046 20 C 5.123981 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871736 3.226642 2.398698 3.203592 22 C 1.742231 5.013179 4.640346 2.912950 3.868764 23 C 1.714200 6.004254 7.031563 4.523103 5.440835 24 C 2.542478 6.113685 6.599458 4.952431 5.915350 25 C 3.988983 7.097692 7.631564 6.409297 7.373600 26 C 4.704868 8.064045 8.979598 7.375093 8.331325 27 C 6.080111 9.111284 10.010969 8.709546 9.670598 28 C 6.765953 9.305088 9.876744 9.180387 10.144144 29 C 6.299486 8.492513 8.675360 8.434117 9.383779 30 C 4.982984 7.359651 7.469770 7.048865 7.997772 31 C 8.196736 10.547445 11.127417 10.608474 11.571651 32 H 7.363192 6.709478 5.453169 4.593656 3.651264 33 H 7.417471 7.262303 2.767077 4.940248 4.603711 34 H 3.020716 2.591208 4.492818 2.425364 2.778139 35 H 6.284081 2.660958 4.490318 6.026020 6.335172 36 H 3.733034 5.617593 2.998131 3.325857 4.055232 37 H 2.445799 6.605165 8.070670 5.293648 6.157278 38 H 4.432134 8.173833 9.336519 7.230785 8.160572 39 H 6.776687 9.925357 11.032383 9.501239 10.452839 40 H 7.123163 8.896131 8.800167 9.049857 9.978377 41 H 4.920451 6.860814 6.531606 6.602167 7.519055 42 H 5.270054 6.508318 2.254720 3.352167 3.524775 43 H 4.698052 6.962085 3.828315 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618613 6.149660 0.000000 10 N 15.666263 14.235553 13.682902 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400828 12 C 1.323162 2.200120 1.340183 7.188460 14.596657 13 C 3.609621 2.432537 1.452941 4.917561 12.381803 14 C 4.478371 2.869664 2.437475 3.778643 11.382375 15 C 4.911097 3.727097 3.281299 3.577988 10.926724 16 C 5.526888 4.202072 4.193239 3.978370 11.036442 17 C 6.101081 5.144513 5.121496 4.764461 11.226714 18 C 6.363278 5.813715 5.491116 5.028847 11.068794 19 C 5.631722 5.336350 4.736902 4.990760 11.295156 20 C 4.746025 4.253403 3.528995 4.469244 11.370896 21 C 5.770480 4.327657 3.756836 2.409101 9.955486 22 C 7.078302 5.392306 5.045521 1.301667 8.877459 23 C 9.190097 7.256638 7.183282 2.307288 7.767124 24 C 9.293311 7.566140 7.257017 1.377054 6.865379 25 C 10.618517 8.979283 8.586955 2.459694 5.389599 26 C 11.799358 10.040442 9.745716 3.737190 4.831678 27 C 13.031616 11.342213 10.983319 4.876920 3.509229 28 C 13.201684 11.689224 11.194512 5.074806 2.595170 29 C 12.166360 10.800979 10.209797 4.230095 3.509806 30 C 10.840904 9.427545 8.869339 2.846597 4.832451 31 C 14.559069 13.095057 12.565331 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554885 16.147063 33 H 2.151098 3.228110 2.128630 7.336006 14.520258 34 H 5.849469 4.196360 4.458586 4.074680 11.136928 35 H 7.392351 6.893781 6.575117 5.478606 10.800629 36 H 6.017952 4.873710 4.030630 2.576234 9.735512 37 H 10.051833 8.035417 8.076338 3.350232 7.729789 38 H 11.846196 9.955993 9.789008 4.091132 5.632956 39 H 13.942881 12.180178 11.882091 5.839035 3.491939 40 H 12.479341 11.273964 10.588499 4.862938 3.493083 41 H 10.062487 8.801848 8.150157 2.480936 5.648341 42 H 3.934206 3.308017 2.069228 4.966880 12.171334 43 H 4.155956 2.792345 2.085203 5.149364 12.511762 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054526 3.612669 1.517839 0.000000 15 C 4.645779 4.114386 2.695700 1.577322 0.000000 16 C 5.022959 5.027867 3.891066 2.589664 1.476503 17 C 5.728834 5.713556 4.984846 3.826590 2.448515 18 C 6.293541 5.847172 5.306366 4.376055 2.812374 19 C 5.792022 4.945240 4.520711 3.905518 2.442020 20 C 4.865549 3.897012 3.187911 2.689654 1.467348 21 C 5.470438 4.785943 2.599132 1.467190 1.586450 22 C 6.606416 6.172036 3.887732 2.619482 2.679742 23 C 8.505371 8.404721 6.089231 4.792630 4.887777 24 C 8.791764 8.376040 6.050745 4.834722 4.713096 25 C 10.189208 9.647025 7.336381 6.189851 5.938098 26 C 11.279949 10.865290 8.500159 7.333229 7.179345 27 C 12.569602 12.058052 9.711136 8.584668 8.344901 28 C 12.872856 12.166359 9.906823 8.852483 8.463245 29 C 11.938305 11.099486 8.935578 7.939735 7.448001 30 C 10.575145 9.796207 7.606863 6.570265 6.118889 31 C 14.267928 13.502808 11.268877 10.247561 9.817256 32 H 1.080241 3.137399 4.463142 4.870782 5.412411 33 H 3.151307 1.079551 2.875807 4.062011 4.425212 34 H 5.110770 5.455494 4.160089 2.758290 2.217646 35 H 7.345398 6.894323 6.352765 5.386157 3.812806 36 H 5.942351 4.881277 2.756783 2.175372 2.211875 37 H 9.280262 9.329200 7.031036 5.733477 5.866052 38 H 11.216793 10.978762 8.584394 7.387166 7.378712 39 H 13.423850 12.994155 10.615818 9.476104 9.294754 40 H 12.359436 11.379089 9.330611 8.420089 7.826752 41 H 9.896123 8.990413 6.912923 5.949642 5.389263 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904365 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074194 3.658809 2.644538 22 C 3.098171 4.146383 4.664846 4.599387 3.857611 23 C 4.748974 5.607807 6.339711 6.639383 6.124052 24 C 4.809520 5.543598 5.970564 6.148668 5.720030 25 C 6.041104 6.588752 6.823385 7.024974 6.759435 26 C 7.158763 7.707377 8.051298 8.348531 8.088249 27 C 8.344454 8.780577 8.989978 9.289358 9.132107 28 C 8.571665 8.888250 8.870646 9.091437 9.043284 29 C 7.673269 7.948009 7.781626 7.900430 7.884401 30 C 6.366748 6.747285 6.681411 6.777189 6.654833 31 C 9.926578 10.166144 10.062980 10.287644 10.314771 32 H 5.547831 6.175633 6.866454 6.523641 5.705729 33 H 5.512991 6.113590 6.001904 4.919448 3.920817 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393094 3.715360 2.709099 37 H 5.579822 6.384009 7.202891 7.607920 7.135641 38 H 7.262716 7.902307 8.425692 8.775906 8.434513 39 H 9.230215 9.676645 9.956874 10.306517 10.140679 40 H 8.130399 8.300347 7.947016 7.990628 8.072267 41 H 5.773956 6.113902 5.893152 5.864623 5.763713 42 H 4.309113 5.251086 5.278641 4.281502 2.974919 43 H 4.676286 5.872758 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409644 3.779565 2.421904 28 C 7.451654 6.309443 5.209122 4.270233 2.794429 29 C 6.492856 5.521978 4.950450 3.765426 2.422061 30 C 5.133188 4.137141 3.768408 2.486313 1.400061 31 C 8.829837 7.727398 6.620211 5.705433 4.229644 32 H 6.295530 7.319423 9.048563 9.453968 10.879273 33 H 5.003076 6.456265 8.792582 8.603285 9.779568 34 H 2.953570 3.063207 4.299896 4.663584 5.987706 35 H 4.923054 5.324887 6.754082 6.299646 6.963343 36 H 1.085130 2.130239 4.480261 3.914090 4.953206 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288253 4.840329 2.737442 2.738097 2.162744 39 H 8.220322 6.865131 5.070741 4.653156 3.404466 40 H 6.953926 6.157756 5.889769 4.632821 3.404748 41 H 4.484918 3.744538 4.035303 2.679158 2.147676 42 H 2.758851 4.154231 6.485966 6.219213 7.372956 43 H 3.082867 4.119965 6.095546 6.159744 7.451654 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228061 13.598487 12.713168 11.340812 33 H 11.050927 12.175540 12.169820 11.034540 9.786436 34 H 6.960854 8.219555 8.620978 7.867539 6.542332 35 H 8.144897 8.962764 8.750861 7.671161 6.703899 36 H 6.255103 7.325344 7.327813 6.258772 4.971103 37 H 2.922565 4.252545 5.282363 5.303583 4.304209 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736011 9.783799 8.717395 7.449308 43 H 8.518325 9.747067 10.032103 9.150758 7.832842 31 32 33 34 35 31 C 0.000000 32 H 15.005965 0.000000 33 H 13.458572 4.166973 0.000000 34 H 10.007403 5.504130 6.080839 0.000000 35 H 9.852763 7.880559 6.996251 4.191200 0.000000 36 H 8.645945 6.865240 4.864259 3.963098 5.178132 37 H 6.621986 9.745318 9.770928 5.004975 7.557724 38 H 4.582941 11.781755 11.257407 6.905410 8.589087 39 H 2.675684 14.045637 13.147821 9.024892 9.916982 40 H 2.676307 13.175020 11.220757 8.448679 7.758366 41 H 4.595894 10.705886 8.914649 6.105298 5.945920 42 H 11.092650 5.195692 2.573310 4.785259 6.272275 43 H 11.397063 4.810911 3.530612 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591460 2.279714 0.000000 39 H 8.314096 4.705922 2.453799 0.000000 40 H 6.590591 6.321177 4.956566 4.303187 0.000000 41 H 4.194678 4.776299 4.296265 4.955353 2.475340 42 H 2.491786 7.491348 8.824408 10.690135 8.997619 43 H 3.227627 6.971428 8.519016 10.597364 9.609466 41 42 43 41 H 0.000000 42 H 6.657620 0.000000 43 H 7.235352 1.775805 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): 0.3258591 0.0643687 0.0619615 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 2863.8711781318 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 = 2863.8370301881 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.89D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1271 225. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001327 -0.000000237 -0.000000119 2 9 -0.000000267 -0.000001678 0.000000016 3 9 -0.000001216 0.000001135 0.000000128 4 8 0.000001103 0.000000667 -0.000000082 5 1 0.000001214 0.000000758 -0.000000144 6 7 0.000000061 0.000002000 -0.000000014 7 7 0.000000841 0.000001452 -0.000000070 8 7 0.000000208 0.000001777 -0.000000098 9 7 0.000000028 -0.000000141 -0.000000042 10 7 -0.000000995 -0.000001945 0.000000131 11 6 0.000000677 0.000001616 -0.000000047 12 6 -0.000000187 0.000002106 0.000000064 13 6 0.000000234 0.000001678 0.000000000 14 6 0.000000326 0.000000830 -0.000000060 15 6 -0.000000243 0.000000369 0.000000059 16 6 0.000000004 -0.000000502 0.000000001 17 6 -0.000000455 -0.000000949 0.000000067 18 6 -0.000001274 -0.000000897 0.000000123 19 6 -0.000001482 -0.000000194 0.000000143 20 6 -0.000001055 0.000000481 0.000000043 21 6 0.000000103 0.000000512 0.000000016 22 6 0.000000376 0.000000109 -0.000000066 23 6 0.000001162 -0.000000716 -0.000000099 24 6 0.000000516 -0.000000607 -0.000000035 25 6 0.000000178 -0.000000882 -0.000000006 26 6 0.000000605 -0.000001226 -0.000000031 27 6 0.000000327 -0.000001433 -0.000000026 28 6 -0.000000428 -0.000001429 0.000000084 29 6 -0.000000888 -0.000001134 0.000000147 30 6 -0.000000572 -0.000000781 0.000000072 31 6 -0.000000704 -0.000001773 -0.000000045 32 1 0.000001040 0.000001454 -0.000000111 33 1 -0.000000716 0.000002386 0.000000033 34 1 0.000000590 -0.000000626 -0.000000049 35 1 -0.000001637 -0.000001323 0.000000160 36 1 -0.000000377 0.000000893 0.000000012 37 1 0.000001637 -0.000001059 -0.000000133 38 1 0.000001236 -0.000001299 -0.000000120 39 1 0.000000692 -0.000001781 -0.000000071 40 1 -0.000001464 -0.000001029 0.000000140 41 1 -0.000000919 -0.000000534 0.000000092 42 1 -0.000000302 0.000001913 0.000000009 43 1 0.000000695 0.000002039 -0.000000072 ------------------------------------------------------------------- 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 0.000000109 RMS 0.000000028 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= 2.27D-12 DEPred=-1.07D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.54958000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77005 0.22995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.074371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726890 5.241246 7.313443 2 9 0 -1.081509 8.017122 3.886831 3 9 0 3.942194 9.708343 4.065596 4 8 0 3.113888 5.632790 4.849607 5 1 0 3.282253 5.418405 3.910349 6 7 0 5.206621 7.486694 0.927462 7 7 0 4.349730 6.049026 2.434276 8 7 0 4.957423 7.084194 3.062071 9 7 0 2.067082 7.504727 8.473854 10 7 0 -0.540197 9.410968 15.374019 11 6 0 4.523278 6.339402 1.157400 12 6 0 5.457258 7.928562 2.149219 13 6 0 4.960817 7.154189 4.513320 14 6 0 3.562564 6.916598 5.053945 15 6 0 2.450182 8.030537 4.955507 16 6 0 1.092321 7.559603 4.617136 17 6 0 0.152950 8.435539 4.211248 18 6 0 0.395474 9.854133 4.353738 19 6 0 1.685171 10.264580 4.333195 20 6 0 2.693328 9.394638 4.472579 21 6 0 3.119348 7.538000 6.306968 22 6 0 2.338068 6.871806 7.369175 23 6 0 1.066664 5.465546 8.879416 24 6 0 1.345870 6.720262 9.346060 25 6 0 0.942434 7.281845 10.649994 26 6 0 0.409213 6.470520 11.659522 27 6 0 0.024151 7.012957 12.874870 28 6 0 0.174707 8.386430 13.099345 29 6 0 0.712943 9.206855 12.101907 30 6 0 1.092396 8.653131 10.889277 31 6 0 -0.220573 8.953016 14.357351 32 1 0 4.143962 5.700303 0.373441 33 1 0 5.982937 8.833436 2.414352 34 1 0 0.856076 6.508030 4.713123 35 1 0 -0.443329 10.491804 4.628028 36 1 0 3.765183 8.310293 6.711896 37 1 0 0.508552 4.673573 9.356806 38 1 0 0.300951 5.402538 11.506830 39 1 0 -0.386408 6.377548 13.651130 40 1 0 0.830203 10.270063 12.277958 41 1 0 1.509580 9.282282 10.112307 42 1 0 5.360569 8.120291 4.807259 43 1 0 5.603785 6.364175 4.909193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228218 0.000000 3 F 5.950717 5.303751 0.000000 4 O 2.854393 4.920705 4.232126 0.000000 5 H 3.745876 5.079006 4.343178 0.978015 0.000000 6 N 7.611263 6.969922 4.047516 4.816608 4.108361 7 N 5.598042 5.956650 4.027143 2.744883 1.927688 8 N 5.648626 6.165979 2.987291 2.949658 2.510105 9 N 2.566248 5.587214 5.273017 4.211308 5.162844 10 N 9.354098 11.584098 12.168020 11.763937 12.726642 11 C 6.850007 6.455864 4.488320 4.014732 3.157072 12 C 6.914226 6.766285 3.022505 4.249005 3.759404 13 C 4.685970 6.135702 2.785992 2.416379 2.488795 14 C 3.358844 4.913321 2.985765 1.375219 1.905511 15 C 3.723326 3.689863 2.415176 2.490163 2.933928 16 C 3.612136 2.338420 3.611517 2.802389 3.143259 17 C 4.722754 1.343208 3.999952 4.126749 4.357313 18 C 5.640146 2.402934 3.561391 5.045334 5.310910 19 C 5.841019 3.592329 2.339906 4.874566 5.120048 20 C 5.123980 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871737 3.226641 2.398698 3.203592 22 C 1.742231 5.013180 4.640344 2.912950 3.868765 23 C 1.714200 6.004257 7.031562 4.523103 5.440835 24 C 2.542478 6.113690 6.599457 4.952431 5.915351 25 C 3.988983 7.097701 7.631563 6.409297 7.373600 26 C 4.704868 8.064054 8.979597 7.375093 8.331325 27 C 6.080111 9.111294 10.010968 8.709546 9.670598 28 C 6.765953 9.305101 9.876743 9.180387 10.144145 29 C 6.299486 8.492526 8.675359 8.434117 9.383780 30 C 4.982984 7.359662 7.469769 7.048866 7.997773 31 C 8.196736 10.547459 11.127416 10.608474 11.571652 32 H 7.363193 6.709479 5.453173 4.593656 3.651264 33 H 7.417470 7.262297 2.767074 4.940247 4.603709 34 H 3.020715 2.591208 4.492819 2.425363 2.778140 35 H 6.284081 2.660958 4.490318 6.026020 6.335173 36 H 3.733034 5.617594 2.998129 3.325857 4.055232 37 H 2.445799 6.605168 8.070670 5.293649 6.157279 38 H 4.432134 8.173839 9.336518 7.230785 8.160573 39 H 6.776687 9.925367 11.032382 9.501239 10.452839 40 H 7.123163 8.896146 8.800166 9.049858 9.978378 41 H 4.920451 6.860826 6.531605 6.602167 7.519057 42 H 5.270055 6.508318 2.254720 3.352167 3.524774 43 H 4.698053 6.962084 3.828315 2.595777 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618614 6.149660 0.000000 10 N 15.666262 14.235554 13.682901 7.618657 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400829 12 C 1.323162 2.200120 1.340183 7.188459 14.596655 13 C 3.609621 2.432537 1.452941 4.917560 12.381800 14 C 4.478370 2.869665 2.437475 3.778642 11.382375 15 C 4.911097 3.727100 3.281299 3.577989 10.926726 16 C 5.526887 4.202075 4.193239 3.978372 11.036449 17 C 6.101079 5.144516 5.121495 4.764465 11.226725 18 C 6.363276 5.813717 5.491115 5.028850 11.068806 19 C 5.631721 5.336353 4.736903 4.990762 11.295163 20 C 4.746025 4.253406 3.528996 4.469245 11.370899 21 C 5.770479 4.327658 3.756836 2.409101 9.955486 22 C 7.078302 5.392307 5.045521 1.301667 8.877459 23 C 9.190096 7.256639 7.183282 2.307288 7.767124 24 C 9.293311 7.566142 7.257017 1.377054 6.865379 25 C 10.618517 8.979284 8.586955 2.459694 5.389598 26 C 11.799358 10.040443 9.745716 3.737191 4.831678 27 C 13.031615 11.342213 10.983318 4.876920 3.509229 28 C 13.201683 11.689225 11.194511 5.074806 2.595170 29 C 12.166360 10.800981 10.209796 4.230094 3.509806 30 C 10.840904 9.427546 8.869338 2.846597 4.832451 31 C 14.559068 13.095058 12.565329 6.476607 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147066 33 H 2.151098 3.228110 2.128630 7.336004 14.520255 34 H 5.849467 4.196361 4.458586 4.074682 11.136935 35 H 7.392349 6.893783 6.575117 5.478611 10.800644 36 H 6.017951 4.873710 4.030630 2.576233 9.735510 37 H 10.051833 8.035418 8.076338 3.350232 7.729789 38 H 11.846195 9.955993 9.789007 4.091132 5.632956 39 H 13.942881 12.180178 11.882090 5.839035 3.491939 40 H 12.479341 11.273966 10.588498 4.862938 3.493083 41 H 10.062487 8.801850 8.150157 2.480936 5.648341 42 H 3.934206 3.308017 2.069228 4.966879 12.171331 43 H 4.155956 2.792344 2.085203 5.149362 12.511756 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054527 3.612668 1.517839 0.000000 15 C 4.645781 4.114384 2.695701 1.577322 0.000000 16 C 5.022960 5.027864 3.891066 2.589663 1.476502 17 C 5.728835 5.713552 4.984846 3.826590 2.448514 18 C 6.293542 5.847169 5.306366 4.376055 2.812374 19 C 5.792024 4.945237 4.520711 3.905518 2.442020 20 C 4.865552 3.897011 3.187911 2.689654 1.467348 21 C 5.470439 4.785942 2.599132 1.467190 1.586450 22 C 6.606417 6.172035 3.887731 2.619482 2.679743 23 C 8.505371 8.404720 6.089231 4.792630 4.887778 24 C 8.791765 8.376039 6.050744 4.834722 4.713098 25 C 10.189209 9.647023 7.336379 6.189851 5.938100 26 C 11.279950 10.865289 8.500158 7.333229 7.179347 27 C 12.569603 12.058050 9.711134 8.584668 8.344903 28 C 12.872857 12.166358 9.906820 8.852483 8.463247 29 C 11.938306 11.099484 8.935576 7.939734 7.448003 30 C 10.575146 9.796206 7.606861 6.570265 6.118892 31 C 14.267929 13.502806 11.268874 10.247560 9.817259 32 H 1.080241 3.137399 4.463142 4.870782 5.412413 33 H 3.151307 1.079551 2.875808 4.062010 4.425209 34 H 5.110770 5.455492 4.160089 2.758290 2.217646 35 H 7.345399 6.894319 6.352766 5.386157 3.812806 36 H 5.942351 4.881276 2.756783 2.175371 2.211875 37 H 9.280262 9.329199 7.031036 5.733477 5.866052 38 H 11.216794 10.978761 8.584393 7.387166 7.378713 39 H 13.423850 12.994154 10.615816 9.476104 9.294755 40 H 12.359438 11.379087 9.330608 8.420089 7.826756 41 H 9.896125 8.990411 6.912921 5.949642 5.389266 42 H 4.146576 2.666700 1.086073 2.177740 2.915542 43 H 3.904364 3.175883 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727945 2.346357 1.338883 0.000000 21 C 2.639097 3.741274 4.074195 3.658809 2.644538 22 C 3.098172 4.146384 4.664847 4.599387 3.857611 23 C 4.748976 5.607810 6.339713 6.639384 6.124053 24 C 4.809523 5.543603 5.970568 6.148670 5.720031 25 C 6.041109 6.588759 6.823391 7.024978 6.759437 26 C 7.158767 7.707383 8.051304 8.348535 8.088250 27 C 8.344458 8.780585 8.989986 9.289363 9.132109 28 C 8.571671 8.888259 8.870656 9.091444 9.043287 29 C 7.673276 7.948019 7.781637 7.900437 7.884404 30 C 6.366754 6.747294 6.681420 6.777195 6.654836 31 C 9.926585 10.166155 10.062991 10.287651 10.314774 32 H 5.547834 6.175635 6.866457 6.523644 5.705733 33 H 5.512987 6.113584 6.001898 4.919443 3.920813 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477893 4.395128 4.393095 3.715360 2.709099 37 H 5.579823 6.384011 7.202893 7.607921 7.135641 38 H 7.262719 7.902311 8.425696 8.775908 8.434514 39 H 9.230219 9.676652 9.956881 10.306521 10.140681 40 H 8.130406 8.300359 7.947028 7.990636 8.072271 41 H 5.773962 6.113912 5.893162 5.864630 5.763716 42 H 4.309113 5.251086 5.278641 4.281502 2.974919 43 H 4.676286 5.872757 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864817 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721079 3.028399 2.508346 1.400614 27 C 7.279647 5.973844 4.409645 3.779565 2.421904 28 C 7.451653 6.309443 5.209122 4.270233 2.794429 29 C 6.492856 5.521977 4.950450 3.765426 2.422061 30 C 5.133187 4.137141 3.768408 2.486313 1.400061 31 C 8.829837 7.727398 6.620211 5.705433 4.229644 32 H 6.295531 7.319424 9.048564 9.453970 10.879274 33 H 5.003075 6.456263 8.792581 8.603283 9.779566 34 H 2.953570 3.063208 4.299897 4.663587 5.987711 35 H 4.923055 5.324889 6.754085 6.299651 6.963351 36 H 1.085130 2.130239 4.480261 3.914090 4.953205 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288253 4.840329 2.737442 2.738097 2.162744 39 H 8.220322 6.865131 5.070741 4.653156 3.404466 40 H 6.953926 6.157756 5.889770 4.632821 3.404748 41 H 4.484918 3.744538 4.035303 2.679158 2.147676 42 H 2.758851 4.154231 6.485966 6.219212 7.372954 43 H 3.082866 4.119965 6.095546 6.159743 7.451652 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912901 13.228063 13.598490 12.713171 11.340814 33 H 11.050925 12.175537 12.169817 11.034537 9.786433 34 H 6.960858 8.219560 8.620984 7.867545 6.542338 35 H 8.144904 8.962774 8.750874 7.671175 6.703911 36 H 6.255102 7.325343 7.327812 6.258771 4.971101 37 H 2.922565 4.252545 5.282363 5.303584 4.304210 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736009 9.783797 8.717392 7.449306 43 H 8.518323 9.747063 10.032098 9.150754 7.832838 31 32 33 34 35 31 C 0.000000 32 H 15.005967 0.000000 33 H 13.458568 4.166973 0.000000 34 H 10.007410 5.504132 6.080836 0.000000 35 H 9.852777 7.880561 6.996245 4.191200 0.000000 36 H 8.645943 6.865241 4.864257 3.963098 5.178134 37 H 6.621986 9.745319 9.770927 5.004977 7.557727 38 H 4.582941 11.781756 11.257406 6.905413 8.589093 39 H 2.675684 14.045638 13.147818 9.024896 9.916992 40 H 2.676306 13.175024 11.220753 8.448686 7.758382 41 H 4.595894 10.705890 8.914646 6.105304 5.945933 42 H 11.092647 5.195692 2.573310 4.785258 6.272275 43 H 11.397058 4.810910 3.530614 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591459 2.279713 0.000000 39 H 8.314095 4.705922 2.453799 0.000000 40 H 6.590589 6.321178 4.956565 4.303187 0.000000 41 H 4.194676 4.776300 4.296265 4.955353 2.475340 42 H 2.491786 7.491348 8.824407 10.690133 8.997615 43 H 3.227626 6.971427 8.519015 10.597361 9.609461 41 42 43 41 H 0.000000 42 H 6.657618 0.000000 43 H 7.235348 1.775805 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): 0.3258589 0.0643687 0.0619615 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 2863.8709935509 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 = 2863.8368456121 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000004 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 3.33D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2703 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 488. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001335 -0.000000245 -0.000000124 2 9 -0.000000292 -0.000001669 0.000000052 3 9 -0.000001212 0.000001132 0.000000076 4 8 0.000001107 0.000000656 -0.000000102 5 1 0.000001205 0.000000780 -0.000000125 6 7 0.000000054 0.000002014 -0.000000033 7 7 0.000000786 0.000001476 -0.000000063 8 7 0.000000225 0.000001766 -0.000000073 9 7 0.000000058 -0.000000142 -0.000000038 10 7 -0.000001039 -0.000001924 0.000000116 11 6 0.000000642 0.000001657 -0.000000051 12 6 -0.000000117 0.000002043 0.000000044 13 6 0.000000247 0.000001689 -0.000000002 14 6 0.000000314 0.000000816 -0.000000079 15 6 -0.000000218 0.000000323 0.000000033 16 6 0.000000007 -0.000000495 -0.000000008 17 6 -0.000000426 -0.000000982 0.000000057 18 6 -0.000001302 -0.000000864 0.000000144 19 6 -0.000001519 -0.000000116 0.000000144 20 6 -0.000001005 0.000000419 0.000000066 21 6 0.000000049 0.000000535 0.000000010 22 6 0.000000412 0.000000090 -0.000000028 23 6 0.000001216 -0.000000742 -0.000000087 24 6 0.000000474 -0.000000578 -0.000000057 25 6 0.000000200 -0.000000879 -0.000000001 26 6 0.000000663 -0.000001249 -0.000000021 27 6 0.000000354 -0.000001423 -0.000000005 28 6 -0.000000454 -0.000001414 0.000000082 29 6 -0.000000941 -0.000001122 0.000000140 30 6 -0.000000599 -0.000000781 0.000000061 31 6 -0.000000672 -0.000001799 -0.000000038 32 1 0.000001021 0.000001464 -0.000000106 33 1 -0.000000702 0.000002373 0.000000043 34 1 0.000000597 -0.000000611 -0.000000051 35 1 -0.000001626 -0.000001341 0.000000179 36 1 -0.000000388 0.000000901 0.000000025 37 1 0.000001630 -0.000001059 -0.000000138 38 1 0.000001261 -0.000001297 -0.000000111 39 1 0.000000708 -0.000001785 -0.000000066 40 1 -0.000001500 -0.000001029 0.000000124 41 1 -0.000000939 -0.000000530 0.000000079 42 1 -0.000000311 0.000001907 0.000000009 43 1 0.000000697 0.000002036 -0.000000078 ------------------------------------------------------------------- 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 0.000000190 RMS 0.000000050 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= -2.73D-12 DEPred=-1.07D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.81360278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00030 0.00000 0.00000 0.00000 0.00000 2.00030 A10 2.15898 -0.00000 0.00000 -0.00000 -0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92612 -0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 -0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 0.00000 0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 0.00000 0.00000 1.87530 A20 1.90547 -0.00000 0.00000 -0.00000 -0.00000 1.90547 A21 1.97551 -0.00000 0.00000 0.00000 0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11401 A25 2.11318 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0.00002 1.21469 D23 2.27152 0.00000 0.00000 0.00003 0.00003 2.27156 D24 0.11744 0.00000 0.00000 0.00003 0.00003 0.11747 D25 -1.95546 0.00000 0.00000 0.00003 0.00003 -1.95543 D26 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 -0.00000 0.00000 0.00000 0.00000 -3.13015 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 0.00001 0.00001 -3.13478 D30 1.17761 0.00000 0.00000 -0.00000 -0.00000 1.17761 D31 -1.30774 0.00000 0.00000 -0.00000 -0.00000 -1.30775 D32 -2.61352 0.00000 0.00000 -0.00000 -0.00000 -2.61352 D33 -2.99422 0.00000 0.00000 -0.00000 -0.00000 -2.99422 D34 0.80361 0.00000 0.00000 -0.00001 -0.00001 0.80360 D35 -0.50217 0.00000 0.00000 -0.00000 -0.00000 -0.50218 D36 -0.89704 0.00000 0.00000 -0.00000 -0.00000 -0.89704 D37 2.90079 0.00000 0.00000 -0.00001 -0.00001 2.90078 D38 1.59501 0.00000 0.00000 -0.00000 -0.00000 1.59501 D39 -0.03269 0.00000 0.00000 0.00001 0.00001 -0.03268 D40 -2.58363 0.00000 0.00000 0.00001 0.00001 -2.58362 D41 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0.00000 0.00000 -0.23611 D60 -2.57335 0.00000 0.00000 0.00000 0.00000 -2.57334 D61 2.28090 0.00000 0.00000 -0.00000 -0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 0.00000 0.00000 0.00000 0.00000 3.12892 D64 -0.20708 0.00000 0.00000 0.00000 0.00000 -0.20708 D65 -0.02919 0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 -0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 -0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 -0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05164 0.00000 0.00000 0.00005 0.00005 -0.05159 D76 3.07311 0.00000 0.00000 0.00005 0.00005 3.07316 D77 1.28486 0.00000 0.00000 0.00004 0.00004 1.28490 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000332 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.956062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726958 5.241215 7.313464 2 9 0 -1.081511 8.017185 3.886948 3 9 0 3.942221 9.708326 4.065588 4 8 0 3.113881 5.632781 4.849591 5 1 0 3.282220 5.418409 3.910326 6 7 0 5.206602 7.486689 0.927433 7 7 0 4.349669 6.049041 2.434243 8 7 0 4.957406 7.084181 3.062041 9 7 0 2.067111 7.504713 8.473854 10 7 0 -0.540315 9.411001 15.373952 11 6 0 4.523217 6.339421 1.157368 12 6 0 5.457266 7.928536 2.149192 13 6 0 4.960822 7.154161 4.513291 14 6 0 3.562575 6.916580 5.053936 15 6 0 2.450209 8.030537 4.955531 16 6 0 1.092332 7.559626 4.617190 17 6 0 0.152963 8.435580 4.211336 18 6 0 0.395512 9.854169 4.353834 19 6 0 1.685215 10.264596 4.333259 20 6 0 2.693363 9.394638 4.472607 21 6 0 3.119392 7.537975 6.306974 22 6 0 2.338113 6.871784 7.369184 23 6 0 1.066720 5.465521 8.879432 24 6 0 1.345902 6.720247 9.346063 25 6 0 0.942440 7.281840 10.649984 26 6 0 0.409275 6.470508 11.659535 27 6 0 0.024181 7.012955 12.874870 28 6 0 0.174651 8.386444 13.099307 29 6 0 0.712834 9.206875 12.101845 30 6 0 1.092318 8.653141 10.889229 31 6 0 -0.220663 8.953039 14.357297 32 1 0 4.143870 5.700343 0.373407 33 1 0 5.982981 8.833388 2.414329 34 1 0 0.856075 6.508056 4.713174 35 1 0 -0.443274 10.491850 4.628153 36 1 0 3.765246 8.310253 6.711900 37 1 0 0.508611 4.673548 9.356825 38 1 0 0.301082 5.402515 11.506874 39 1 0 -0.386335 6.377542 13.651149 40 1 0 0.830027 10.270095 12.277867 41 1 0 1.509461 9.282297 10.112241 42 1 0 5.360588 8.120256 4.807233 43 1 0 5.603788 6.364137 4.909146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950729 5.303750 0.000000 4 O 2.854391 4.920709 4.232125 0.000000 5 H 3.745877 5.079009 4.343167 0.978015 0.000000 6 N 7.611273 6.969973 4.047511 4.816615 4.108367 7 N 5.598035 5.956649 4.027116 2.744878 1.927684 8 N 5.648621 6.165995 2.987281 2.949658 2.510106 9 N 2.566249 5.587141 5.273022 4.211311 5.162843 10 N 9.354096 11.583906 12.168017 11.763939 12.726637 11 C 6.850010 6.455887 4.488298 4.014733 3.157073 12 C 6.914232 6.766334 3.022513 4.249013 3.759409 13 C 4.685959 6.135708 2.785991 2.416379 2.488796 14 C 3.358840 4.913322 2.985768 1.375218 1.905508 15 C 3.723341 3.689864 2.415176 2.490165 2.933924 16 C 3.612157 2.338420 3.611515 2.802392 3.143259 17 C 4.722778 1.343208 3.999951 4.126753 4.357314 18 C 5.640169 2.402934 3.561390 5.045337 5.310909 19 C 5.841039 3.592329 2.339906 4.874567 5.120042 20 C 5.123996 4.060794 1.350449 3.804014 4.058733 21 C 2.868275 4.871730 3.226652 2.398700 3.203591 22 C 1.742232 5.013156 4.640354 2.912952 3.868764 23 C 1.714200 6.004230 7.031571 4.523102 5.440834 24 C 2.542478 6.113617 6.599463 4.952432 5.915349 25 C 3.988983 7.097588 7.631566 6.409298 7.373598 26 C 4.704868 8.063979 8.979600 7.375095 8.331325 27 C 6.080111 9.111189 10.010970 8.709548 9.670597 28 C 6.765951 9.304937 9.876742 9.180389 10.144141 29 C 6.299484 8.492324 8.675357 8.434119 9.383774 30 C 4.982982 7.359478 7.469769 7.048867 7.997766 31 C 8.196734 10.547279 11.127414 10.608476 11.571647 32 H 7.363197 6.709496 5.453145 4.593656 3.651264 33 H 7.417478 7.262359 2.767106 4.940256 4.603717 34 H 3.020734 2.591208 4.492816 2.425367 2.778143 35 H 6.284105 2.660959 4.490319 6.026022 6.335171 36 H 3.733028 5.617588 2.998148 3.325858 4.055231 37 H 2.445800 6.605145 8.070679 5.293648 6.157278 38 H 4.432135 8.173819 9.336521 7.230786 8.160574 39 H 6.776687 9.925287 11.032385 9.501242 10.452840 40 H 7.123161 8.895904 8.800163 9.049859 9.978370 41 H 4.920448 6.860606 6.531603 6.602167 7.519047 42 H 5.270042 6.508318 2.254722 3.352167 3.524775 43 H 4.698033 6.962089 3.828315 2.595779 2.698467 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173445 6.618607 6.149665 0.000000 10 N 15.666267 14.235547 13.682916 7.618658 0.000000 11 C 1.355031 1.320927 2.090685 7.805212 15.400819 12 C 1.323162 2.200120 1.340183 7.188472 14.596676 13 C 3.609621 2.432538 1.452941 4.917571 12.381833 14 C 4.478379 2.869658 2.437476 3.778644 11.382380 15 C 4.911114 3.727086 3.281300 3.577968 10.926684 16 C 5.526919 4.202067 4.193248 3.978325 11.036352 17 C 6.101122 5.144509 5.121507 4.764402 11.226578 18 C 6.363314 5.813707 5.491123 5.028792 11.068657 19 C 5.631748 5.336336 4.736905 4.990724 11.295066 20 C 4.746040 4.253387 3.528995 4.469226 11.370851 21 C 5.770488 4.327650 3.756836 2.409102 9.955490 22 C 7.078311 5.392301 5.045522 1.301667 8.877459 23 C 9.190105 7.256632 7.183282 2.307289 7.767121 24 C 9.293318 7.566134 7.257020 1.377054 6.865378 25 C 10.618523 8.979277 8.586961 2.459695 5.389598 26 C 11.799364 10.040437 9.745717 3.737187 4.831678 27 C 13.031621 11.342208 10.983324 4.876918 3.509229 28 C 13.201689 11.689218 11.194523 5.074807 2.595170 29 C 12.166366 10.800973 10.209813 4.230099 3.509805 30 C 10.840910 9.427538 8.869353 2.846603 4.832450 31 C 14.559074 13.095051 12.565343 6.476609 1.159954 32 H 2.151133 2.100236 3.131389 8.554877 16.147041 33 H 2.151098 3.228110 2.128630 7.336025 14.520291 34 H 5.849499 4.196359 4.458596 4.074635 11.136839 35 H 7.392389 6.893773 6.575125 5.478543 10.800455 36 H 6.017958 4.873703 4.030629 2.576246 9.735535 37 H 10.051842 8.035412 8.076338 3.350232 7.729782 38 H 11.846200 9.955987 9.789002 4.091125 5.632957 39 H 13.942887 12.180174 11.882093 5.839032 3.491939 40 H 12.479347 11.273957 10.588520 4.862944 3.493082 41 H 10.062492 8.801840 8.150176 2.480945 5.648340 42 H 3.934205 3.308016 2.069228 4.966890 12.171370 43 H 4.155950 2.792355 2.085203 5.149383 12.511816 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054527 3.612679 1.517839 0.000000 15 C 4.645780 4.114406 2.695698 1.577321 0.000000 16 C 5.022971 5.027898 3.891068 2.589663 1.476503 17 C 5.728850 5.713595 4.984849 3.826590 2.448515 18 C 6.293551 5.847210 5.306366 4.376055 2.812374 19 C 5.792023 4.945270 4.520710 3.905518 2.442019 20 C 4.865545 3.897034 3.187909 2.689655 1.467348 21 C 5.470438 4.785953 2.599130 1.467190 1.586449 22 C 6.606417 6.172046 3.887732 2.619482 2.679738 23 C 8.505371 8.404729 6.089229 4.792628 4.887776 24 C 8.791762 8.376051 6.050753 4.834722 4.713080 25 C 10.189204 9.647038 7.336395 6.189853 5.938073 26 C 11.279948 10.865298 8.500163 7.333228 7.179330 27 C 12.569599 12.058062 9.711146 8.584668 8.344880 28 C 12.872848 12.166376 9.906847 8.852486 8.463210 29 C 11.938295 11.099508 8.935613 7.939741 7.447956 30 C 10.575135 9.796228 7.606895 6.570271 6.118847 31 C 14.267919 13.502826 11.268904 10.247565 9.817218 32 H 1.080241 3.137398 4.463142 4.870780 5.412407 33 H 3.151307 1.079551 2.875806 4.062025 4.425241 34 H 5.110785 5.455523 4.160091 2.758289 2.217646 35 H 7.345410 6.894360 6.352765 5.386156 3.812805 36 H 5.942350 4.881285 2.756779 2.175372 2.211876 37 H 9.280263 9.329207 7.031034 5.733475 5.866052 38 H 11.216794 10.978762 8.584383 7.387160 7.378708 39 H 13.423849 12.994163 10.615822 9.476103 9.294738 40 H 12.359423 11.379117 9.330657 8.420099 7.826699 41 H 9.896110 8.990438 6.912966 5.949651 5.389209 42 H 4.146574 2.666699 1.086073 2.177739 2.915536 43 H 3.904367 3.175872 1.092815 2.119601 3.567086 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741269 4.074191 3.658808 2.644541 22 C 3.098156 4.146364 4.664831 4.599380 3.857609 23 C 4.748962 5.607791 6.339699 6.639379 6.124053 24 C 4.809480 5.543545 5.970516 6.148638 5.720016 25 C 6.041046 6.588670 6.823307 7.024925 6.759411 26 C 7.158728 7.707326 8.051250 8.348500 8.088234 27 C 8.344404 8.780504 8.989908 9.289313 9.132084 28 C 8.571586 8.888133 8.870530 9.091362 9.043247 29 C 7.673168 7.947860 7.781475 7.900331 7.884353 30 C 6.366652 6.747146 6.681272 6.777099 6.654788 31 C 9.926492 10.166016 10.062852 10.287561 10.314730 32 H 5.547838 6.175643 6.866459 6.523635 5.705719 33 H 5.513031 6.113641 6.001957 4.919496 3.920855 34 H 1.082050 2.112240 3.396722 3.865670 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477890 4.395124 4.393092 3.715363 2.709106 37 H 5.579813 6.383997 7.202884 7.607919 7.135643 38 H 7.262710 7.902296 8.425682 8.775899 8.434510 39 H 9.230179 9.676591 9.956821 10.306483 10.140663 40 H 8.130278 8.300167 7.946830 7.990506 8.072207 41 H 5.773836 6.113730 5.892976 5.864507 5.763654 42 H 4.309110 5.251085 5.278637 4.281497 2.974915 43 H 4.676288 5.872760 6.294031 5.558817 4.224344 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721076 3.028401 2.508345 1.400614 27 C 7.279645 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794429 29 C 6.492864 5.521980 4.950446 3.765426 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400060 31 C 8.829840 7.727398 6.620207 5.705432 4.229644 32 H 6.295528 7.319421 9.048561 9.453962 10.879262 33 H 5.003092 6.456280 8.792594 8.603302 9.779590 34 H 2.953563 3.063188 4.299878 4.663541 5.987647 35 H 4.923048 5.324870 6.754068 6.299589 6.963247 36 H 1.085130 2.130241 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943408 38 H 6.288244 4.840322 2.737448 2.738096 2.162744 39 H 8.220319 6.865128 5.070743 4.653156 3.404466 40 H 6.953937 6.157760 5.889764 4.632821 3.404748 41 H 4.484930 3.744543 4.035297 2.679157 2.147676 42 H 2.758847 4.154231 6.485964 6.219221 7.372972 43 H 3.082863 4.119967 6.095545 6.159759 7.451682 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912895 13.228053 13.598469 12.713144 11.340790 33 H 11.050939 12.175558 12.169849 11.034578 9.786471 34 H 6.960817 8.219504 8.620899 7.867439 6.542237 35 H 8.144837 8.962676 8.750715 7.670972 6.703728 36 H 6.255102 7.325350 7.327834 6.258806 4.971137 37 H 2.922569 4.252545 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144488 1.083308 42 H 8.613433 9.736022 9.783828 8.717438 7.449348 43 H 8.518335 9.747088 10.032147 9.150820 7.832898 31 32 33 34 35 31 C 0.000000 32 H 15.005945 0.000000 33 H 13.458604 4.166973 0.000000 34 H 10.007318 5.504142 6.080874 0.000000 35 H 9.852600 7.880565 6.996304 4.191200 0.000000 36 H 8.645967 6.865237 4.864271 3.963092 5.178128 37 H 6.621979 9.745318 9.770939 5.004961 7.557715 38 H 4.582941 11.781757 11.257408 6.905403 8.589074 39 H 2.675683 14.045633 13.147833 9.024855 9.916916 40 H 2.676306 13.174990 11.220804 8.448562 7.758131 41 H 4.595894 10.705858 8.914693 6.105183 5.945705 42 H 11.092683 5.195690 2.573309 4.785257 6.272268 43 H 11.397113 4.810917 3.530595 4.753935 7.326932 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279731 0.000000 39 H 8.314095 4.705926 2.453800 0.000000 40 H 6.590636 6.321165 4.956566 4.303186 0.000000 41 H 4.194730 4.776287 4.296264 4.955353 2.475341 42 H 2.491781 7.491346 8.824392 10.690137 8.997676 43 H 3.227619 6.971425 8.519003 10.597375 9.609545 41 42 43 41 H 0.000000 42 H 6.657675 0.000000 43 H 7.235424 1.775805 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): 0.3258612 0.0643691 0.0619616 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 2863.8726779708 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 = 2863.8385299936 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000012 0.000004 -0.000001 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 2.89D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2017 1930. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3331 362. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001413 -0.000000144 -0.000000076 2 9 -0.000000258 -0.000001647 0.000000040 3 9 -0.000001243 0.000001157 0.000000161 4 8 0.000000855 0.000000643 0.000000043 5 1 0.000001187 0.000000572 -0.000000380 6 7 -0.000000040 0.000001693 0.000000093 7 7 0.000000980 0.000001636 -0.000000191 8 7 0.000000451 0.000001766 0.000000321 9 7 -0.000000025 -0.000000182 -0.000000047 10 7 -0.000000891 -0.000002091 0.000000059 11 6 0.000000640 0.000001618 -0.000000488 12 6 -0.000000433 0.000002256 0.000000129 13 6 0.000000259 0.000001575 0.000000015 14 6 0.000000907 0.000001454 0.000000031 15 6 -0.000000736 -0.000000079 0.000000151 16 6 0.000000154 -0.000000620 -0.000000026 17 6 -0.000000502 -0.000000749 -0.000000021 18 6 -0.000001367 -0.000001009 0.000000114 19 6 -0.000001361 -0.000000338 0.000000249 20 6 -0.000000890 0.000000739 -0.000000124 21 6 -0.000000073 0.000000518 0.000000098 22 6 0.000000409 0.000000090 -0.000000176 23 6 0.000000974 -0.000000636 -0.000000045 24 6 0.000000606 -0.000000648 -0.000000022 25 6 0.000000201 -0.000000975 -0.000000007 26 6 0.000000550 -0.000001145 0.000000029 27 6 0.000000426 -0.000001628 -0.000000245 28 6 -0.000000390 -0.000001420 0.000000173 29 6 -0.000000885 -0.000001206 0.000000027 30 6 -0.000000551 -0.000000691 0.000000097 31 6 -0.000000883 -0.000001477 0.000000086 32 1 0.000001055 0.000001427 -0.000000159 33 1 -0.000000707 0.000002406 0.000000003 34 1 0.000000563 -0.000000650 -0.000000031 35 1 -0.000001643 -0.000001280 0.000000156 36 1 -0.000000371 0.000000980 -0.000000013 37 1 0.000001677 -0.000001105 -0.000000119 38 1 0.000001215 -0.000001313 -0.000000117 39 1 0.000000679 -0.000001806 -0.000000023 40 1 -0.000001436 -0.000000988 0.000000161 41 1 -0.000000913 -0.000000539 0.000000106 42 1 -0.000000263 0.000001849 0.000000018 43 1 0.000000663 0.000001990 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 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 0.000000300 RMS 0.000000085 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= -2.68D-11 DEPred=-3.96D-11 R= 6.78D-01 Trust test= 6.78D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.75667999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46324 0.53676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 -0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99795 0.00000 0.00000 -0.00000 0.00000 2.99795 R26 2.54547 0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 -0.00000 -0.00000 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0.00899 -0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 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 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.653836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726926 5.241230 7.313455 2 9 0 -1.081511 8.017150 3.886891 3 9 0 3.942207 9.708334 4.065591 4 8 0 3.113886 5.632785 4.849600 5 1 0 3.282236 5.418406 3.910337 6 7 0 5.206609 7.486695 0.927447 7 7 0 4.349698 6.049036 2.434258 8 7 0 4.957414 7.084188 3.062055 9 7 0 2.067098 7.504720 8.473854 10 7 0 -0.540261 9.410987 15.373983 11 6 0 4.523245 6.339415 1.157383 12 6 0 5.457261 7.928551 2.149206 13 6 0 4.960820 7.154174 4.513305 14 6 0 3.562571 6.916589 5.053941 15 6 0 2.450196 8.030536 4.955519 16 6 0 1.092327 7.559612 4.617163 17 6 0 0.152956 8.435557 4.211293 18 6 0 0.395492 9.854148 4.353788 19 6 0 1.685192 10.264586 4.333228 20 6 0 2.693345 9.394637 4.472593 21 6 0 3.119371 7.537987 6.306971 22 6 0 2.338092 6.871794 7.369180 23 6 0 1.066694 5.465533 8.879425 24 6 0 1.345888 6.720254 9.346062 25 6 0 0.942438 7.281842 10.649989 26 6 0 0.409241 6.470515 11.659527 27 6 0 0.024161 7.012958 12.874868 28 6 0 0.174678 8.386438 13.099325 29 6 0 0.712893 9.206865 12.101876 30 6 0 1.092362 8.653135 10.889255 31 6 0 -0.220621 8.953029 14.357322 32 1 0 4.143913 5.700328 0.373422 33 1 0 5.982959 8.833414 2.414341 34 1 0 0.856076 6.508040 4.713149 35 1 0 -0.443303 10.491824 4.628093 36 1 0 3.765215 8.310274 6.711897 37 1 0 0.508584 4.673560 9.356816 38 1 0 0.301010 5.402528 11.506850 39 1 0 -0.386380 6.377547 13.651136 40 1 0 0.830122 10.270079 12.277914 41 1 0 1.509530 9.282288 10.112277 42 1 0 5.360580 8.120272 4.807246 43 1 0 5.603787 6.364155 4.909168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228230 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854392 4.920707 4.232125 0.000000 5 H 3.745876 5.079007 4.343172 0.978015 0.000000 6 N 7.611268 6.969946 4.047511 4.816612 4.108365 7 N 5.598039 5.956647 4.027128 2.744881 1.927688 8 N 5.648624 6.165986 2.987285 2.949658 2.510107 9 N 2.566248 5.587178 5.273019 4.211309 5.162844 10 N 9.354097 11.583998 12.168018 11.763938 12.726640 11 C 6.850009 6.455873 4.488306 4.014733 3.157074 12 C 6.914229 6.766309 3.022507 4.249009 3.759408 13 C 4.685965 6.135706 2.785992 2.416379 2.488796 14 C 3.358843 4.913322 2.985766 1.375219 1.905510 15 C 3.723333 3.689864 2.415176 2.490163 2.933926 16 C 3.612147 2.338420 3.611516 2.802390 3.143257 17 C 4.722765 1.343208 3.999952 4.126751 4.357312 18 C 5.640156 2.402934 3.561391 5.045335 5.310908 19 C 5.841028 3.592329 2.339906 4.874566 5.120044 20 C 5.123988 4.060794 1.350449 3.804014 4.058736 21 C 2.868276 4.871733 3.226647 2.398699 3.203592 22 C 1.742231 5.013168 4.640349 2.912951 3.868764 23 C 1.714200 6.004243 7.031567 4.523103 5.440835 24 C 2.542478 6.113653 6.599460 4.952432 5.915350 25 C 3.988983 7.097643 7.631564 6.409298 7.373599 26 C 4.704868 8.064012 8.979598 7.375094 8.331325 27 C 6.080111 9.111237 10.010968 8.709547 9.670598 28 C 6.765952 9.305016 9.876742 9.180388 10.144143 29 C 6.299485 8.492425 8.675357 8.434117 9.383777 30 C 4.982983 7.359571 7.469769 7.048866 7.997769 31 C 8.196735 10.547365 11.127414 10.608475 11.571649 32 H 7.363196 6.709484 5.453156 4.593657 3.651265 33 H 7.417474 7.262329 2.767089 4.940252 4.603714 34 H 3.020725 2.591208 4.492818 2.425365 2.778140 35 H 6.284091 2.660959 4.490318 6.026020 6.335171 36 H 3.733031 5.617591 2.998138 3.325858 4.055232 37 H 2.445799 6.605155 8.070674 5.293648 6.157279 38 H 4.432135 8.173823 9.336520 7.230786 8.160574 39 H 6.776687 9.925320 11.032383 9.501241 10.452840 40 H 7.123162 8.896026 8.800164 9.049858 9.978373 41 H 4.920449 6.860721 6.531603 6.602167 7.519051 42 H 5.270048 6.508319 2.254723 3.352167 3.524775 43 H 4.698043 6.962087 3.828316 2.595778 2.698464 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618610 6.149662 0.000000 10 N 15.666263 14.235550 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805213 15.400823 12 C 1.323162 2.200120 1.340183 7.188464 14.596665 13 C 3.609621 2.432537 1.452941 4.917566 12.381818 14 C 4.478374 2.869661 2.437475 3.778643 11.382378 15 C 4.911104 3.727091 3.281299 3.577979 10.926704 16 C 5.526901 4.202068 4.193243 3.978349 11.036399 17 C 6.101098 5.144510 5.121500 4.764433 11.226649 18 C 6.363293 5.813710 5.491119 5.028820 11.068727 19 C 5.631732 5.336342 4.736903 4.990742 11.295112 20 C 4.746030 4.253394 3.528994 4.469235 11.370874 21 C 5.770483 4.327653 3.756836 2.409101 9.955488 22 C 7.078306 5.392304 5.045521 1.301667 8.877459 23 C 9.190101 7.256636 7.183282 2.307288 7.767123 24 C 9.293314 7.566138 7.257018 1.377054 6.865379 25 C 10.618519 8.979280 8.586958 2.459695 5.389598 26 C 11.799361 10.040440 9.745717 3.737189 4.831677 27 C 13.031618 11.342211 10.983322 4.876919 3.509229 28 C 13.201685 11.689221 11.194517 5.074806 2.595170 29 C 12.166361 10.800976 10.209804 4.230096 3.509806 30 C 10.840905 9.427542 8.869345 2.846599 4.832451 31 C 14.559070 13.095054 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147052 33 H 2.151098 3.228110 2.128630 7.336014 14.520272 34 H 5.849482 4.196358 4.458591 4.074659 11.136886 35 H 7.392367 6.893776 6.575120 5.478575 10.800544 36 H 6.017953 4.873706 4.030629 2.576240 9.735523 37 H 10.051838 8.035416 8.076338 3.350232 7.729785 38 H 11.846198 9.955992 9.789006 4.091129 5.632956 39 H 13.942884 12.180177 11.882092 5.839034 3.491939 40 H 12.479342 11.273960 10.588508 4.862941 3.493083 41 H 10.062487 8.801844 8.150164 2.480940 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171351 43 H 4.155953 2.792350 2.085203 5.149373 12.511789 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054526 3.612673 1.517839 0.000000 15 C 4.645779 4.114394 2.695700 1.577322 0.000000 16 C 5.022962 5.027880 3.891067 2.589664 1.476503 17 C 5.728840 5.713573 4.984848 3.826590 2.448515 18 C 6.293544 5.847188 5.306366 4.376055 2.812374 19 C 5.792020 4.945252 4.520711 3.905517 2.442019 20 C 4.865545 3.897021 3.187911 2.689655 1.467348 21 C 5.470438 4.785947 2.599131 1.467190 1.586449 22 C 6.606417 6.172040 3.887732 2.619482 2.679740 23 C 8.505372 8.404724 6.089231 4.792629 4.887776 24 C 8.791763 8.376044 6.050749 4.834722 4.713089 25 C 10.189206 9.647030 7.336388 6.189852 5.938086 26 C 11.279949 10.865293 8.500162 7.333229 7.179338 27 C 12.569601 12.058056 9.711142 8.584668 8.344890 28 C 12.872852 12.166366 9.906834 8.852485 8.463228 29 C 11.938299 11.099495 8.935594 7.939737 7.447979 30 C 10.575140 9.796215 7.606877 6.570268 6.118869 31 C 14.267923 13.502815 11.268890 10.247562 9.817238 32 H 1.080241 3.137399 4.463143 4.870781 5.412408 33 H 3.151307 1.079551 2.875807 4.062017 4.425225 34 H 5.110776 5.455507 4.160090 2.758290 2.217646 35 H 7.345402 6.894339 6.352765 5.386156 3.812805 36 H 5.942350 4.881279 2.756781 2.175372 2.211875 37 H 9.280263 9.329203 7.031035 5.733477 5.866052 38 H 11.216795 10.978762 8.584390 7.387164 7.378710 39 H 13.423850 12.994159 10.615821 9.476104 9.294745 40 H 12.359429 11.379100 9.330631 8.420093 7.826727 41 H 9.896116 8.990422 6.912941 5.949645 5.389238 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904366 3.175878 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074192 3.658808 2.644539 22 C 3.098164 4.146374 4.664838 4.599383 3.857610 23 C 4.748969 5.607799 6.339704 6.639380 6.124053 24 C 4.809502 5.543573 5.970541 6.148653 5.720023 25 C 6.041078 6.588713 6.823347 7.024950 6.759423 26 C 7.158745 7.707351 8.051273 8.348514 8.088241 27 C 8.344430 8.780541 8.989942 9.289334 9.132095 28 C 8.571627 8.888194 8.870589 9.091400 9.043266 29 C 7.673223 7.947940 7.781555 7.900383 7.884378 30 C 6.366705 6.747221 6.681346 6.777146 6.654812 31 C 9.926537 10.166082 10.062917 10.287603 10.314751 32 H 5.547833 6.175635 6.866454 6.523636 5.705722 33 H 5.513009 6.113613 6.001928 4.919469 3.920833 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393092 3.715360 2.709102 37 H 5.579818 6.384003 7.202887 7.607919 7.135642 38 H 7.262712 7.902299 8.425684 8.775900 8.434510 39 H 9.230196 9.676617 9.956845 10.306498 10.140670 40 H 8.130344 8.300265 7.946929 7.990570 8.072239 41 H 5.773902 6.113825 5.893072 5.864569 5.763686 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209121 4.270232 2.794429 29 C 6.492859 5.521978 4.950448 3.765426 2.422061 30 C 5.133191 4.137142 3.768406 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295529 7.319423 9.048563 9.453966 10.879268 33 H 5.003083 6.456271 8.792588 8.603292 9.779577 34 H 2.953567 3.063199 4.299888 4.663565 5.987679 35 H 4.923051 5.324878 6.754074 6.299617 6.963296 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288249 4.840326 2.737445 2.738096 2.162744 39 H 8.220321 6.865130 5.070742 4.653156 3.404466 40 H 6.953930 6.157758 5.889767 4.632821 3.404748 41 H 4.484922 3.744540 4.035301 2.679158 2.147676 42 H 2.758849 4.154231 6.485965 6.219217 7.372963 43 H 3.082866 4.119966 6.095546 6.159752 7.451668 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912898 13.228057 13.598479 12.713157 11.340801 33 H 11.050932 12.175548 12.169832 11.034555 9.786450 34 H 6.960836 8.219530 8.620941 7.867493 6.542289 35 H 8.144865 8.962719 8.750789 7.671072 6.703819 36 H 6.255103 7.325348 7.327823 6.258788 4.971118 37 H 2.922566 4.252545 5.282360 5.303579 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613432 9.736017 9.783813 8.717414 7.449326 43 H 8.518332 9.747079 10.032125 9.150787 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005955 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007363 5.504135 6.080856 0.000000 35 H 9.852683 7.880559 6.996275 4.191200 0.000000 36 H 8.645955 6.865238 4.864263 3.963095 5.178129 37 H 6.621983 9.745319 9.770933 5.004969 7.557719 38 H 4.582941 11.781757 11.257408 6.905406 8.589076 39 H 2.675684 14.045636 13.147826 9.024873 9.916946 40 H 2.676306 13.175005 11.220776 8.448626 7.758256 41 H 4.595894 10.705873 8.914666 6.105246 5.945822 42 H 11.092666 5.195691 2.573310 4.785259 6.272273 43 H 11.397088 4.810914 3.530605 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591454 2.279721 0.000000 39 H 8.314097 4.705923 2.453799 0.000000 40 H 6.590611 6.321172 4.956566 4.303187 0.000000 41 H 4.194700 4.776295 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824402 10.690137 8.997644 43 H 3.227624 6.971426 8.519013 10.597372 9.609503 41 42 43 41 H 0.000000 42 H 6.657644 0.000000 43 H 7.235384 1.775805 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): 0.3258602 0.0643689 0.0619616 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 2863.8719635453 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 = 2863.8378155825 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000000 -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 4.00D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001346 -0.000000260 -0.000000097 2 9 -0.000000199 -0.000001651 0.000000032 3 9 -0.000001277 0.000001112 0.000000157 4 8 0.000001080 0.000000625 -0.000000102 5 1 0.000001201 0.000000783 -0.000000106 6 7 0.000000036 0.000001998 0.000000020 7 7 0.000000852 0.000001466 -0.000000101 8 7 0.000000304 0.000001742 -0.000000058 9 7 -0.000000005 -0.000000113 -0.000000005 10 7 -0.000000993 -0.000001952 0.000000123 11 6 0.000000714 0.000001604 -0.000000072 12 6 -0.000000260 0.000002138 -0.000000014 13 6 0.000000204 0.000001683 -0.000000036 14 6 0.000000392 0.000000915 -0.000000004 15 6 -0.000000243 0.000000345 -0.000000020 16 6 -0.000000028 -0.000000476 -0.000000014 17 6 -0.000000548 -0.000001007 0.000000060 18 6 -0.000001225 -0.000000863 0.000000119 19 6 -0.000001410 -0.000000231 0.000000167 20 6 -0.000001049 0.000000512 0.000000025 21 6 0.000000059 0.000000553 0.000000008 22 6 0.000000396 0.000000053 -0.000000082 23 6 0.000001176 -0.000000685 -0.000000109 24 6 0.000000504 -0.000000623 -0.000000015 25 6 0.000000192 -0.000000867 -0.000000032 26 6 0.000000625 -0.000001216 -0.000000050 27 6 0.000000352 -0.000001516 -0.000000018 28 6 -0.000000425 -0.000001462 0.000000069 29 6 -0.000000890 -0.000001086 0.000000054 30 6 -0.000000578 -0.000000803 0.000000067 31 6 -0.000000740 -0.000001715 0.000000060 32 1 0.000001031 0.000001449 -0.000000106 33 1 -0.000000697 0.000002365 0.000000050 34 1 0.000000594 -0.000000649 -0.000000049 35 1 -0.000001662 -0.000001320 0.000000163 36 1 -0.000000401 0.000000896 0.000000024 37 1 0.000001654 -0.000001058 -0.000000146 38 1 0.000001266 -0.000001294 -0.000000094 39 1 0.000000731 -0.000001783 -0.000000050 40 1 -0.000001505 -0.000001014 0.000000136 41 1 -0.000000960 -0.000000533 0.000000092 42 1 -0.000000287 0.000001911 0.000000023 43 1 0.000000673 0.000002029 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 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 0.000000154 RMS 0.000000031 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= -1.27D-11 DEPred=-3.65D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.82043345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431298D-03 Skip linear search -- no minimum in search direction. 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 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 0.00000 -0.00000 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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 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 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 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.985326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726938 5.241223 7.313458 2 9 0 -1.081510 8.017185 3.886916 3 9 0 3.942221 9.708331 4.065594 4 8 0 3.113875 5.632785 4.849592 5 1 0 3.282226 5.418406 3.910330 6 7 0 5.206604 7.486684 0.927441 7 7 0 4.349694 6.049026 2.434253 8 7 0 4.957411 7.084178 3.062049 9 7 0 2.067098 7.504718 8.473852 10 7 0 -0.540282 9.410988 15.373972 11 6 0 4.523240 6.339405 1.157378 12 6 0 5.457257 7.928541 2.149199 13 6 0 4.960819 7.154164 4.513299 14 6 0 3.562570 6.916585 5.053937 15 6 0 2.450203 8.030541 4.955524 16 6 0 1.092329 7.559629 4.617174 17 6 0 0.152961 8.435581 4.211313 18 6 0 0.395509 9.854170 4.353811 19 6 0 1.685212 10.264599 4.333245 20 6 0 2.693359 9.394642 4.472602 21 6 0 3.119379 7.537981 6.306972 22 6 0 2.338097 6.871791 7.369179 23 6 0 1.066703 5.465528 8.879427 24 6 0 1.345890 6.720251 9.346061 25 6 0 0.942436 7.281841 10.649985 26 6 0 0.409275 6.470507 11.659537 27 6 0 0.024191 7.012950 12.874877 28 6 0 0.174666 8.386438 13.099317 29 6 0 0.712843 9.206872 12.101854 30 6 0 1.092318 8.653141 10.889234 31 6 0 -0.220638 8.953029 14.357312 32 1 0 4.143907 5.700318 0.373417 33 1 0 5.982955 8.833403 2.414333 34 1 0 0.856071 6.508058 4.713158 35 1 0 -0.443280 10.491852 4.628123 36 1 0 3.765231 8.310261 6.711899 37 1 0 0.508594 4.673555 9.356819 38 1 0 0.301081 5.402515 11.506873 39 1 0 -0.386320 6.377535 13.651156 40 1 0 0.830039 10.270091 12.277879 41 1 0 1.509458 9.282299 10.112246 42 1 0 5.360585 8.120259 4.807240 43 1 0 5.603783 6.364141 4.909160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228244 0.000000 3 F 5.950726 5.303751 0.000000 4 O 2.854391 4.920708 4.232125 0.000000 5 H 3.745877 5.079015 4.343173 0.978015 0.000000 6 N 7.611267 6.969957 4.047516 4.816610 4.108361 7 N 5.598039 5.956665 4.027136 2.744881 1.927686 8 N 5.648621 6.165993 2.987288 2.949657 2.510104 9 N 2.566249 5.587158 5.273019 4.211310 5.162844 10 N 9.354096 11.583957 12.168017 11.763938 12.726639 11 C 6.850009 6.455892 4.488314 4.014732 3.157072 12 C 6.914226 6.766313 3.022509 4.249007 3.759404 13 C 4.685959 6.135707 2.785992 2.416379 2.488795 14 C 3.358841 4.913322 2.985767 1.375218 1.905510 15 C 3.723339 3.689864 2.415175 2.490164 2.933929 16 C 3.612157 2.338420 3.611516 2.802391 3.143264 17 C 4.722778 1.343208 3.999952 4.126752 4.357320 18 C 5.640168 2.402934 3.561391 5.045336 5.310915 19 C 5.841037 3.592329 2.339906 4.874566 5.120048 20 C 5.123994 4.060794 1.350449 3.804014 4.058739 21 C 2.868275 4.871732 3.226648 2.398699 3.203593 22 C 1.742231 5.013162 4.640350 2.912951 3.868765 23 C 1.714200 6.004243 7.031569 4.523102 5.440835 24 C 2.542478 6.113638 6.599460 4.952432 5.915350 25 C 3.988983 7.097619 7.631564 6.409298 7.373599 26 C 4.704868 8.064012 8.979598 7.375093 8.331325 27 C 6.080110 9.111229 10.010968 8.709546 9.670597 28 C 6.765951 9.304980 9.876741 9.180388 10.144142 29 C 6.299484 8.492365 8.675357 8.434118 9.383777 30 C 4.982982 7.359513 7.469768 7.048867 7.997769 31 C 8.196734 10.547327 11.127414 10.608475 11.571649 32 H 7.363197 6.709511 5.453166 4.593656 3.651263 33 H 7.417470 7.262326 2.767085 4.940250 4.603710 34 H 3.020735 2.591208 4.492817 2.425366 2.778147 35 H 6.284105 2.660959 4.490318 6.026021 6.335177 36 H 3.733029 5.617590 2.998141 3.325857 4.055232 37 H 2.445800 6.605160 8.070677 5.293648 6.157279 38 H 4.432134 8.173848 9.336519 7.230783 8.160572 39 H 6.776687 9.925327 11.032383 9.501239 10.452839 40 H 7.123161 8.895947 8.800163 9.049860 9.978374 41 H 4.920448 6.860638 6.531603 6.602169 7.519051 42 H 5.270044 6.508318 2.254721 3.352167 3.524774 43 H 4.698033 6.962089 3.828315 2.595780 2.698463 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618613 6.149664 0.000000 10 N 15.666266 14.235553 13.682913 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400825 12 C 1.323162 2.200120 1.340183 7.188465 14.596669 13 C 3.609621 2.432537 1.452941 4.917569 12.381824 14 C 4.478374 2.869664 2.437476 3.778644 11.382379 15 C 4.911109 3.727101 3.281302 3.577972 10.926695 16 C 5.526908 4.202082 4.193248 3.978335 11.036378 17 C 6.101109 5.144527 5.121507 4.764416 11.226618 18 C 6.363304 5.813726 5.491125 5.028804 11.068697 19 C 5.631742 5.336356 4.736908 4.990732 11.295093 20 C 4.746037 4.253406 3.528999 4.469229 11.370865 21 C 5.770484 4.327657 3.756836 2.409102 9.955489 22 C 7.078307 5.392306 5.045521 1.301667 8.877459 23 C 9.190100 7.256636 7.183281 2.307289 7.767121 24 C 9.293314 7.566139 7.257019 1.377054 6.865378 25 C 10.618520 8.979282 8.586960 2.459695 5.389598 26 C 11.799359 10.040439 9.745714 3.737187 4.831677 27 C 13.031617 11.342211 10.983320 4.876918 3.509229 28 C 13.201687 11.689224 11.194520 5.074807 2.595170 29 C 12.166366 10.800981 10.209812 4.230099 3.509806 30 C 10.840909 9.427546 8.869353 2.846603 4.832451 31 C 14.559072 13.095057 12.565340 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147053 33 H 2.151098 3.228110 2.128630 7.336014 14.520277 34 H 5.849488 4.196370 4.458595 4.074645 11.136864 35 H 7.392379 6.893792 6.575126 5.478557 10.800506 36 H 6.017955 4.873708 4.030629 2.576244 9.735530 37 H 10.051837 8.035415 8.076337 3.350232 7.729782 38 H 11.846194 9.955987 9.788997 4.091124 5.632956 39 H 13.942882 12.180175 11.882087 5.839032 3.491939 40 H 12.479348 11.273967 10.588520 4.862944 3.493082 41 H 10.062493 8.801851 8.150177 2.480946 5.648341 42 H 3.934205 3.308017 2.069228 4.966889 12.171361 43 H 4.155953 2.792347 2.085203 5.149377 12.511798 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612672 1.517839 0.000000 15 C 4.645788 4.114395 2.695700 1.577322 0.000000 16 C 5.022976 5.027882 3.891068 2.589664 1.476503 17 C 5.728858 5.713577 4.984849 3.826590 2.448515 18 C 6.293562 5.847192 5.306367 4.376055 2.812374 19 C 5.792036 4.945255 4.520711 3.905518 2.442019 20 C 4.865557 3.897023 3.187911 2.689655 1.467348 21 C 5.470441 4.785947 2.599130 1.467190 1.586450 22 C 6.606418 6.172040 3.887732 2.619482 2.679739 23 C 8.505372 8.404723 6.089228 4.792628 4.887778 24 C 8.791764 8.376044 6.050750 4.834722 4.713085 25 C 10.189207 9.647031 7.336390 6.189852 5.938080 26 C 11.279949 10.865290 8.500156 7.333226 7.179337 27 C 12.569601 12.058054 9.711138 8.584666 8.344888 28 C 12.872854 12.166369 9.906839 8.852485 8.463220 29 C 11.938302 11.099502 8.935607 7.939741 7.447966 30 C 10.575142 9.796222 7.606891 6.570271 6.118856 31 C 14.267925 13.502818 11.268896 10.247563 9.817229 32 H 1.080241 3.137399 4.463142 4.870783 5.412419 33 H 3.151307 1.079551 2.875807 4.062016 4.425221 34 H 5.110787 5.455509 4.160091 2.758289 2.217646 35 H 7.345421 6.894343 6.352766 5.386156 3.812805 36 H 5.942352 4.881280 2.756779 2.175371 2.211876 37 H 9.280263 9.329201 7.031032 5.733476 5.866055 38 H 11.216793 10.978753 8.584376 7.387157 7.378714 39 H 13.423850 12.994154 10.615813 9.476100 9.294746 40 H 12.359433 11.379111 9.330651 8.420099 7.826710 41 H 9.896119 8.990434 6.912963 5.949652 5.389218 42 H 4.146575 2.666699 1.086073 2.177740 2.915538 43 H 3.904364 3.175878 1.092815 2.119601 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741270 4.074192 3.658808 2.644540 22 C 3.098160 4.146369 4.664835 4.599381 3.857609 23 C 4.748969 5.607800 6.339707 6.639383 6.124055 24 C 4.809492 5.543561 5.970530 6.148647 5.720021 25 C 6.041063 6.588694 6.823329 7.024939 6.759418 26 C 7.158745 7.707351 8.051274 8.348516 8.088241 27 C 8.344425 8.780535 8.989937 9.289331 9.132093 28 C 8.571608 8.888166 8.870563 9.091384 9.043258 29 C 7.673191 7.947892 7.781508 7.900353 7.884364 30 C 6.366672 6.747174 6.681300 6.777117 6.654797 31 C 9.926517 10.166053 10.062889 10.287585 10.314742 32 H 5.547850 6.175659 6.866478 6.523656 5.705737 33 H 5.513006 6.113610 6.001924 4.919466 3.920830 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393093 3.715362 2.709104 37 H 5.579821 6.384007 7.202892 7.607924 7.135646 38 H 7.262724 7.902318 8.425702 8.775911 8.434515 39 H 9.230199 9.676622 9.956851 10.306502 10.140672 40 H 8.130302 8.300202 7.946865 7.990530 8.072220 41 H 5.773855 6.113756 5.893003 5.864525 5.763664 42 H 4.309111 5.251085 5.278638 4.281499 2.974916 43 H 4.676288 5.872760 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721075 3.028401 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451656 6.309443 5.209119 4.270232 2.794428 29 C 6.492864 5.521980 4.950446 3.765425 2.422061 30 C 5.133195 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620207 5.705432 4.229643 32 H 6.295533 7.319426 9.048564 9.453967 10.879269 33 H 5.003081 6.456270 8.792585 8.603292 9.779578 34 H 2.953565 3.063193 4.299887 4.663554 5.987664 35 H 4.923050 5.324874 6.754077 6.299606 6.963275 36 H 1.085130 2.130241 4.480261 3.914096 4.953216 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288243 4.840322 2.737448 2.738095 2.162744 39 H 8.220317 6.865127 5.070743 4.653156 3.404466 40 H 6.953937 6.157761 5.889764 4.632820 3.404748 41 H 4.484931 3.744544 4.035297 2.679157 2.147676 42 H 2.758848 4.154231 6.485964 6.219219 7.372968 43 H 3.082862 4.119965 6.095541 6.159752 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228059 13.598480 12.713157 11.340802 33 H 11.050927 12.175545 12.169835 11.034565 9.786459 34 H 6.960835 8.219525 8.620922 7.867461 6.542256 35 H 8.144866 8.962713 8.750757 7.671013 6.703762 36 H 6.255099 7.325346 7.327829 6.258802 4.971133 37 H 2.922569 4.252546 5.282357 5.303574 4.304200 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736015 9.783821 8.717432 7.449344 43 H 8.518322 9.747073 10.032132 9.150806 7.832888 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458590 4.166973 0.000000 34 H 10.007342 5.504150 6.080853 0.000000 35 H 9.852647 7.880584 6.996272 4.191200 0.000000 36 H 8.645962 6.865242 4.864262 3.963094 5.178129 37 H 6.621979 9.745320 9.770931 5.004971 7.557725 38 H 4.582941 11.781759 11.257396 6.905418 8.589099 39 H 2.675683 14.045638 13.147819 9.024876 9.916954 40 H 2.676306 13.175006 11.220791 8.448584 7.758175 41 H 4.595894 10.705872 8.914681 6.105201 5.945738 42 H 11.092675 5.195692 2.573310 4.785258 6.272270 43 H 11.397096 4.810911 3.530608 4.753935 7.326933 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591442 2.279731 0.000000 39 H 8.314091 4.705927 2.453800 0.000000 40 H 6.590632 6.321166 4.956566 4.303187 0.000000 41 H 4.194727 4.776288 4.296264 4.955353 2.475341 42 H 2.491782 7.491346 8.824386 10.690129 8.997670 43 H 3.227619 6.971421 8.518990 10.597359 9.609531 41 42 43 41 H 0.000000 42 H 6.657672 0.000000 43 H 7.235416 1.775805 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): 0.3258604 0.0643690 0.0619615 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 2863.8719887886 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 = 2863.8378408275 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000022 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 4.66D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2461 1705. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001294 -0.000000199 -0.000000155 2 9 -0.000000355 -0.000001686 0.000000011 3 9 -0.000001031 0.000001251 0.000000049 4 8 0.000001022 0.000000662 -0.000000043 5 1 0.000001211 0.000000707 -0.000000230 6 7 -0.000000004 0.000001867 0.000000071 7 7 0.000000856 0.000001487 -0.000000115 8 7 0.000000341 0.000001834 0.000000199 9 7 0.000000135 -0.000000252 -0.000000087 10 7 -0.000000899 -0.000002078 -0.000000074 11 6 0.000000680 0.000001699 -0.000000339 12 6 -0.000000236 0.000002087 -0.000000049 13 6 0.000000247 0.000001628 0.000000005 14 6 0.000000571 0.000001142 0.000000008 15 6 -0.000000550 -0.000000121 0.000000103 16 6 0.000000090 -0.000000483 -0.000000006 17 6 -0.000000229 -0.000000886 0.000000061 18 6 -0.000001358 -0.000000929 0.000000123 19 6 -0.000001719 0.000000042 0.000000127 20 6 -0.000000930 0.000000276 0.000000150 21 6 -0.000000162 0.000000617 -0.000000049 22 6 0.000000500 0.000000119 0.000000065 23 6 0.000001176 -0.000000762 -0.000000065 24 6 0.000000512 -0.000000484 -0.000000079 25 6 0.000000184 -0.000000920 0.000000039 26 6 0.000000597 -0.000001176 -0.000000099 27 6 0.000000321 -0.000001768 -0.000000195 28 6 -0.000000358 -0.000001474 -0.000000093 29 6 -0.000000745 -0.000001026 -0.000000047 30 6 -0.000000517 -0.000000834 0.000000057 31 6 -0.000000957 -0.000001401 0.000000615 32 1 0.000001033 0.000001442 -0.000000107 33 1 -0.000000729 0.000002377 0.000000055 34 1 0.000000602 -0.000000554 -0.000000044 35 1 -0.000001588 -0.000001362 0.000000129 36 1 -0.000000444 0.000000948 0.000000035 37 1 0.000001621 -0.000001085 -0.000000141 38 1 0.000001142 -0.000001256 -0.000000132 39 1 0.000000607 -0.000001773 -0.000000021 40 1 -0.000001421 -0.000001007 0.000000206 41 1 -0.000000886 -0.000000545 0.000000119 42 1 -0.000000308 0.000001875 0.000000016 43 1 0.000000682 0.000002003 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000430 RMS 0.000000105 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= 2.23D-11 DEPred=-7.99D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.66542208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14961 0.85039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 -0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 -0.00000 0.00000 2.50041 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00162 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 -3.13890 -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 0.000024 0.000004 NO Predicted change in Energy=-5.992123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726922 5.241231 7.313453 2 9 0 -1.081510 8.017157 3.886884 3 9 0 3.942209 9.708335 4.065594 4 8 0 3.113882 5.632786 4.849599 5 1 0 3.282236 5.418406 3.910338 6 7 0 5.206611 7.486690 0.927449 7 7 0 4.349705 6.049030 2.434261 8 7 0 4.957415 7.084186 3.062057 9 7 0 2.067093 7.504721 8.473853 10 7 0 -0.540252 9.410982 15.373988 11 6 0 4.523252 6.339408 1.157386 12 6 0 5.457259 7.928550 2.149207 13 6 0 4.960819 7.154173 4.513307 14 6 0 3.562568 6.916590 5.053941 15 6 0 2.450194 8.030538 4.955518 16 6 0 1.092326 7.559616 4.617159 17 6 0 0.152956 8.435562 4.211288 18 6 0 0.395494 9.854153 4.353782 19 6 0 1.685194 10.264590 4.333225 20 6 0 2.693346 9.394639 4.472592 21 6 0 3.119367 7.537988 6.306970 22 6 0 2.338087 6.871796 7.369178 23 6 0 1.066690 5.465534 8.879424 24 6 0 1.345884 6.720255 9.346061 25 6 0 0.942436 7.281843 10.649989 26 6 0 0.409247 6.470513 11.659530 27 6 0 0.024171 7.012955 12.874872 28 6 0 0.174681 8.386436 13.099328 29 6 0 0.712887 9.206865 12.101876 30 6 0 1.092354 8.653137 10.889253 31 6 0 -0.220615 8.953026 14.357326 32 1 0 4.143923 5.700318 0.373425 33 1 0 5.982953 8.833415 2.414341 34 1 0 0.856074 6.508044 4.713145 35 1 0 -0.443301 10.491830 4.628086 36 1 0 3.765212 8.310274 6.711897 37 1 0 0.508581 4.673561 9.356816 38 1 0 0.301023 5.402526 11.506854 39 1 0 -0.386363 6.377542 13.651143 40 1 0 0.830111 10.270079 12.277912 41 1 0 1.509515 9.282291 10.112273 42 1 0 5.360579 8.120271 4.807248 43 1 0 5.603785 6.364154 4.909172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228234 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854392 4.920707 4.232125 0.000000 5 H 3.745876 5.079009 4.343174 0.978015 0.000000 6 N 7.611266 6.969944 4.047514 4.816611 4.108363 7 N 5.598040 5.956654 4.027135 2.744882 1.927688 8 N 5.648623 6.165987 2.987288 2.949658 2.510105 9 N 2.566248 5.587180 5.273018 4.211309 5.162844 10 N 9.354096 11.584010 12.168018 11.763938 12.726640 11 C 6.850009 6.455877 4.488313 4.014733 3.157073 12 C 6.914227 6.766304 3.022507 4.249007 3.759406 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723334 3.689864 2.415176 2.490164 2.933928 16 C 3.612149 2.338420 3.611516 2.802390 3.143260 17 C 4.722768 1.343208 3.999952 4.126750 4.357315 18 C 5.640159 2.402934 3.561391 5.045335 5.310911 19 C 5.841030 3.592329 2.339906 4.874566 5.120046 20 C 5.123989 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013170 4.640348 2.912951 3.868765 23 C 1.714200 6.004248 7.031566 4.523102 5.440835 24 C 2.542478 6.113658 6.599459 4.952431 5.915350 25 C 3.988983 7.097650 7.631564 6.409297 7.373599 26 C 4.704868 8.064025 8.979598 7.375093 8.331325 27 C 6.080111 9.111251 10.010968 8.709546 9.670597 28 C 6.765952 9.305026 9.876742 9.180387 10.144143 29 C 6.299485 8.492430 8.675357 8.434118 9.383778 30 C 4.982983 7.359574 7.469768 7.048866 7.997770 31 C 8.196735 10.547377 11.127414 10.608475 11.571649 32 H 7.363196 6.709492 5.453164 4.593657 3.651265 33 H 7.417471 7.262320 2.767084 4.940250 4.603712 34 H 3.020727 2.591208 4.492818 2.425365 2.778143 35 H 6.284095 2.660959 4.490318 6.026020 6.335173 36 H 3.733031 5.617591 2.998136 3.325857 4.055232 37 H 2.445799 6.605163 8.070674 5.293648 6.157279 38 H 4.432134 8.173839 9.336519 7.230784 8.160573 39 H 6.776687 9.925337 11.032383 9.501239 10.452839 40 H 7.123162 8.896028 8.800164 9.049858 9.978375 41 H 4.920449 6.860717 6.531603 6.602168 7.519053 42 H 5.270048 6.508319 2.254722 3.352167 3.524775 43 H 4.698041 6.962087 3.828316 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618612 6.149662 0.000000 10 N 15.666264 14.235552 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917566 12.381816 14 C 4.478373 2.869663 2.437475 3.778643 11.382377 15 C 4.911104 3.727097 3.281301 3.577979 10.926707 16 C 5.526900 4.202075 4.193244 3.978350 11.036405 17 C 6.101097 5.144517 5.121501 4.764435 11.226658 18 C 6.363292 5.813717 5.491120 5.028822 11.068738 19 C 5.631732 5.336349 4.736905 4.990743 11.295119 20 C 4.746031 4.253401 3.528996 4.469236 11.370878 21 C 5.770482 4.327656 3.756836 2.409101 9.955488 22 C 7.078305 5.392306 5.045521 1.301667 8.877459 23 C 9.190099 7.256637 7.183281 2.307288 7.767122 24 C 9.293313 7.566140 7.257018 1.377054 6.865379 25 C 10.618519 8.979282 8.586958 2.459695 5.389598 26 C 11.799359 10.040440 9.745715 3.737189 4.831677 27 C 13.031617 11.342211 10.983320 4.876919 3.509229 28 C 13.201685 11.689223 11.194517 5.074806 2.595170 29 C 12.166363 10.800979 10.209805 4.230097 3.509806 30 C 10.840906 9.427545 8.869346 2.846600 4.832451 31 C 14.559070 13.095056 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147057 33 H 2.151098 3.228110 2.128630 7.336011 14.520270 34 H 5.849481 4.196364 4.458591 4.074660 11.136891 35 H 7.392367 6.893783 6.575121 5.478578 10.800558 36 H 6.017953 4.873708 4.030629 2.576240 9.735523 37 H 10.051836 8.035416 8.076337 3.350232 7.729785 38 H 11.846196 9.955990 9.789002 4.091128 5.632956 39 H 13.942882 12.180177 11.882089 5.839034 3.491939 40 H 12.479344 11.273965 10.588510 4.862941 3.493083 41 H 10.062490 8.801848 8.150167 2.480941 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171349 43 H 4.155954 2.792347 2.085203 5.149372 12.511784 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645783 4.114392 2.695700 1.577322 0.000000 16 C 5.022967 5.027877 3.891067 2.589664 1.476503 17 C 5.728845 5.713569 4.984848 3.826590 2.448515 18 C 6.293550 5.847185 5.306366 4.376055 2.812374 19 C 5.792027 4.945249 4.520712 3.905518 2.442019 20 C 4.865551 3.897019 3.187911 2.689655 1.467348 21 C 5.470439 4.785945 2.599131 1.467190 1.586450 22 C 6.606417 6.172039 3.887732 2.619482 2.679740 23 C 8.505372 8.404723 6.089229 4.792629 4.887778 24 C 8.791764 8.376043 6.050748 4.834722 4.713090 25 C 10.189207 9.647028 7.336386 6.189852 5.938088 26 C 11.279949 10.865291 8.500158 7.333228 7.179340 27 C 12.569602 12.058054 9.711138 8.584667 8.344893 28 C 12.872854 12.166365 9.906832 8.852484 8.463230 29 C 11.938302 11.099495 8.935594 7.939738 7.447981 30 C 10.575143 9.796215 7.606878 6.570268 6.118870 31 C 14.267926 13.502814 11.268888 10.247562 9.817240 32 H 1.080241 3.137399 4.463143 4.870782 5.412414 33 H 3.151307 1.079551 2.875807 4.062015 4.425220 34 H 5.110779 5.455504 4.160090 2.758290 2.217646 35 H 7.345408 6.894335 6.352766 5.386157 3.812805 36 H 5.942351 4.881278 2.756781 2.175371 2.211875 37 H 9.280263 9.329201 7.031034 5.733476 5.866054 38 H 11.216794 10.978758 8.584385 7.387162 7.378712 39 H 13.423850 12.994155 10.615816 9.476103 9.294749 40 H 12.359433 11.379101 9.330633 8.420094 7.826729 41 H 9.896119 8.990424 6.912944 5.949647 5.389238 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644539 22 C 3.098165 4.146375 4.664840 4.599384 3.857610 23 C 4.748972 5.607804 6.339709 6.639383 6.124054 24 C 4.809504 5.543577 5.970545 6.148656 5.720025 25 C 6.041081 6.588719 6.823353 7.024954 6.759425 26 C 7.158752 7.707361 8.051283 8.348521 8.088244 27 C 8.344436 8.780551 8.989953 9.289342 9.132098 28 C 8.571632 8.888202 8.870598 9.091406 9.043269 29 C 7.673225 7.947943 7.781560 7.900386 7.884380 30 C 6.366706 6.747223 6.681349 6.777149 6.654813 31 C 9.926543 10.166091 10.062927 10.287610 10.314754 32 H 5.547839 6.175643 6.866463 6.523645 5.705730 33 H 5.513003 6.113605 6.001919 4.919461 3.920827 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709101 37 H 5.579822 6.384009 7.202893 7.607923 7.135644 38 H 7.262719 7.902311 8.425695 8.775908 8.434513 39 H 9.230204 9.676630 9.956858 10.306507 10.140674 40 H 8.130344 8.300266 7.946932 7.990573 8.072240 41 H 5.773900 6.113822 5.893070 5.864569 5.763686 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508345 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492860 5.521979 4.950448 3.765426 2.422061 30 C 5.133192 4.137143 3.768406 2.486312 1.400061 31 C 8.829838 7.727398 6.620209 5.705433 4.229644 32 H 6.295531 7.319424 9.048564 9.453968 10.879270 33 H 5.003080 6.456268 8.792585 8.603290 9.779575 34 H 2.953567 3.063199 4.299891 4.663567 5.987682 35 H 4.923052 5.324880 6.754080 6.299623 6.963304 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288248 4.840325 2.737445 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953932 6.157759 5.889766 4.632821 3.404748 41 H 4.484924 3.744541 4.035300 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372963 43 H 3.082865 4.119965 6.095543 6.159749 7.451665 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598482 12.713161 11.340805 33 H 11.050928 12.175544 12.169829 11.034554 9.786449 34 H 6.960842 8.219536 8.620945 7.867495 6.542289 35 H 8.144878 8.962733 8.750801 7.671078 6.703822 36 H 6.255101 7.325346 7.327823 6.258789 4.971120 37 H 2.922567 4.252545 5.282360 5.303578 4.304205 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736014 9.783812 8.717415 7.449328 43 H 8.518325 9.747072 10.032120 9.150786 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007368 5.504140 6.080850 0.000000 35 H 9.852696 7.880568 6.996266 4.191200 0.000000 36 H 8.645955 6.865240 4.864261 3.963096 5.178130 37 H 6.621982 9.745320 9.770931 5.004973 7.557726 38 H 4.582941 11.781758 11.257403 6.905413 8.589091 39 H 2.675684 14.045637 13.147821 9.024881 9.916963 40 H 2.676306 13.175010 11.220776 8.448626 7.758259 41 H 4.595894 10.705877 8.914667 6.105244 5.945820 42 H 11.092664 5.195692 2.573310 4.785259 6.272273 43 H 11.397083 4.810912 3.530609 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591451 2.279723 0.000000 39 H 8.314094 4.705924 2.453799 0.000000 40 H 6.590613 6.321171 4.956566 4.303187 0.000000 41 H 4.194704 4.776293 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824397 10.690132 8.997647 43 H 3.227623 6.971423 8.519003 10.597363 9.609503 41 42 43 41 H 0.000000 42 H 6.657648 0.000000 43 H 7.235387 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716930505 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 = 2863.8375450950 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000011 -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 4.00D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2525 1760. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001297 -0.000000281 -0.000000112 2 9 -0.000000188 -0.000001641 0.000000059 3 9 -0.000001300 0.000001111 0.000000122 4 8 0.000001084 0.000000623 -0.000000140 5 1 0.000001204 0.000000805 -0.000000074 6 7 0.000000029 0.000002032 -0.000000074 7 7 0.000000888 0.000001494 -0.000000088 8 7 0.000000233 0.000001718 -0.000000013 9 7 0.000000042 -0.000000108 0.000000084 10 7 -0.000000989 -0.000001962 0.000000081 11 6 0.000000669 0.000001617 -0.000000043 12 6 -0.000000195 0.000002070 0.000000022 13 6 0.000000254 0.000001714 -0.000000063 14 6 0.000000384 0.000000817 -0.000000065 15 6 -0.000000164 0.000000355 0.000000003 16 6 -0.000000000 -0.000000496 0.000000010 17 6 -0.000000631 -0.000001021 0.000000006 18 6 -0.000001251 -0.000000831 0.000000102 19 6 -0.000001414 -0.000000189 0.000000162 20 6 -0.000000970 0.000000482 0.000000061 21 6 -0.000000010 0.000000617 -0.000000010 22 6 0.000000435 0.000000004 -0.000000063 23 6 0.000001255 -0.000000674 -0.000000095 24 6 0.000000437 -0.000000624 -0.000000026 25 6 0.000000205 -0.000000861 -0.000000033 26 6 0.000000679 -0.000001211 -0.000000091 27 6 0.000000357 -0.000001568 -0.000000016 28 6 -0.000000423 -0.000001460 0.000000000 29 6 -0.000000879 -0.000001041 0.000000027 30 6 -0.000000598 -0.000000859 0.000000051 31 6 -0.000000770 -0.000001675 0.000000198 32 1 0.000001038 0.000001447 -0.000000110 33 1 -0.000000714 0.000002388 0.000000060 34 1 0.000000595 -0.000000661 -0.000000049 35 1 -0.000001664 -0.000001337 0.000000172 36 1 -0.000000415 0.000000922 0.000000052 37 1 0.000001644 -0.000001045 -0.000000162 38 1 0.000001248 -0.000001278 -0.000000094 39 1 0.000000717 -0.000001778 -0.000000037 40 1 -0.000001512 -0.000001016 0.000000147 41 1 -0.000000966 -0.000000525 0.000000090 42 1 -0.000000311 0.000001898 0.000000022 43 1 0.000000671 0.000002030 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000118 RMS 0.000000032 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= 1.77D-11 DEPred=-5.99D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.80186952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81358 0.18642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 -0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 0.00000 2.53258 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 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 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 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.902368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726924 5.241231 7.313454 2 9 0 -1.081510 8.017162 3.886889 3 9 0 3.942212 9.708334 4.065593 4 8 0 3.113880 5.632786 4.849598 5 1 0 3.282234 5.418406 3.910337 6 7 0 5.206609 7.486689 0.927448 7 7 0 4.349704 6.049028 2.434260 8 7 0 4.957415 7.084184 3.062056 9 7 0 2.067094 7.504721 8.473853 10 7 0 -0.540257 9.410982 15.373986 11 6 0 4.523250 6.339407 1.157385 12 6 0 5.457258 7.928548 2.149206 13 6 0 4.960819 7.154172 4.513306 14 6 0 3.562569 6.916589 5.053940 15 6 0 2.450196 8.030539 4.955519 16 6 0 1.092327 7.559619 4.617162 17 6 0 0.152958 8.435566 4.211292 18 6 0 0.395497 9.854157 4.353787 19 6 0 1.685198 10.264592 4.333228 20 6 0 2.693349 9.394640 4.472594 21 6 0 3.119369 7.537987 6.306970 22 6 0 2.338089 6.871796 7.369179 23 6 0 1.066692 5.465533 8.879424 24 6 0 1.345885 6.720254 9.346061 25 6 0 0.942436 7.281842 10.649989 26 6 0 0.409253 6.470512 11.659531 27 6 0 0.024175 7.012953 12.874873 28 6 0 0.174678 8.386436 13.099326 29 6 0 0.712878 9.206866 12.101872 30 6 0 1.092346 8.653138 10.889250 31 6 0 -0.220619 8.953026 14.357324 32 1 0 4.143921 5.700317 0.373424 33 1 0 5.982951 8.833414 2.414340 34 1 0 0.856073 6.508047 4.713148 35 1 0 -0.443296 10.491835 4.628092 36 1 0 3.765215 8.310272 6.711897 37 1 0 0.508582 4.673560 9.356816 38 1 0 0.301034 5.402523 11.506858 39 1 0 -0.386354 6.377540 13.651146 40 1 0 0.830096 10.270081 12.277906 41 1 0 1.509503 9.282293 10.112268 42 1 0 5.360581 8.120269 4.807247 43 1 0 5.603784 6.364152 4.909170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228235 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745876 5.079011 4.343174 0.978015 0.000000 6 N 7.611266 6.969944 4.047513 4.816610 4.108362 7 N 5.598039 5.956657 4.027135 2.744882 1.927687 8 N 5.648622 6.165988 2.987288 2.949658 2.510105 9 N 2.566248 5.587177 5.273019 4.211309 5.162844 10 N 9.354096 11.584002 12.168019 11.763938 12.726640 11 C 6.850008 6.455880 4.488313 4.014732 3.157073 12 C 6.914226 6.766304 3.022506 4.249007 3.759405 13 C 4.685963 6.135706 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723335 3.689864 2.415176 2.490164 2.933928 16 C 3.612150 2.338420 3.611516 2.802390 3.143261 17 C 4.722770 1.343208 3.999952 4.126751 4.357316 18 C 5.640161 2.402934 3.561391 5.045335 5.310912 19 C 5.841031 3.592329 2.339906 4.874566 5.120047 20 C 5.123990 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226646 2.398699 3.203593 22 C 1.742231 5.013169 4.640349 2.912951 3.868765 23 C 1.714200 6.004248 7.031567 4.523102 5.440834 24 C 2.542478 6.113655 6.599460 4.952431 5.915349 25 C 3.988983 7.097645 7.631564 6.409297 7.373599 26 C 4.704868 8.064024 8.979598 7.375092 8.331325 27 C 6.080110 9.111248 10.010969 8.709545 9.670597 28 C 6.765952 9.305019 9.876743 9.180387 10.144143 29 C 6.299484 8.492419 8.675358 8.434117 9.383777 30 C 4.982982 7.359563 7.469769 7.048866 7.997770 31 C 8.196735 10.547369 11.127415 10.608475 11.571649 32 H 7.363196 6.709496 5.453165 4.593656 3.651264 33 H 7.417470 7.262318 2.767081 4.940249 4.603711 34 H 3.020728 2.591208 4.492818 2.425365 2.778144 35 H 6.284097 2.660959 4.490318 6.026020 6.335174 36 H 3.733031 5.617591 2.998138 3.325857 4.055232 37 H 2.445799 6.605162 8.070675 5.293648 6.157278 38 H 4.432134 8.173842 9.336519 7.230783 8.160572 39 H 6.776687 9.925337 11.032383 9.501239 10.452839 40 H 7.123162 8.896014 8.800165 9.049859 9.978375 41 H 4.920449 6.860703 6.531604 6.602168 7.519053 42 H 5.270047 6.508319 2.254722 3.352167 3.524775 43 H 4.698040 6.962087 3.828316 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618613 6.149663 0.000000 10 N 15.666265 14.235553 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400826 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917566 12.381817 14 C 4.478373 2.869664 2.437475 3.778643 11.382378 15 C 4.911104 3.727099 3.281301 3.577978 10.926706 16 C 5.526900 4.202077 4.193244 3.978348 11.036401 17 C 6.101097 5.144520 5.121502 4.764433 11.226653 18 C 6.363293 5.813720 5.491121 5.028820 11.068733 19 C 5.631733 5.336351 4.736905 4.990742 11.295116 20 C 4.746031 4.253403 3.528997 4.469235 11.370877 21 C 5.770482 4.327656 3.756836 2.409101 9.955488 22 C 7.078305 5.392306 5.045521 1.301667 8.877460 23 C 9.190099 7.256637 7.183281 2.307288 7.767122 24 C 9.293313 7.566140 7.257018 1.377054 6.865379 25 C 10.618519 8.979282 8.586958 2.459695 5.389598 26 C 11.799359 10.040440 9.745715 3.737188 4.831678 27 C 13.031616 11.342211 10.983320 4.876918 3.509229 28 C 13.201685 11.689224 11.194517 5.074806 2.595170 29 C 12.166363 10.800980 10.209806 4.230097 3.509806 30 C 10.840907 9.427545 8.869348 2.846601 4.832451 31 C 14.559070 13.095057 12.565337 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147056 33 H 2.151098 3.228110 2.128630 7.336011 14.520271 34 H 5.849481 4.196366 4.458592 4.074658 11.136887 35 H 7.392367 6.893786 6.575122 5.478575 10.800550 36 H 6.017954 4.873709 4.030630 2.576241 9.735524 37 H 10.051835 8.035416 8.076337 3.350232 7.729785 38 H 11.846194 9.955989 9.789001 4.091127 5.632956 39 H 13.942881 12.180176 11.882089 5.839033 3.491939 40 H 12.479345 11.273966 10.588513 4.862942 3.493083 41 H 10.062490 8.801849 8.150170 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966886 12.171352 43 H 4.155954 2.792347 2.085203 5.149373 12.511786 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054528 3.612671 1.517839 0.000000 15 C 4.645783 4.114391 2.695700 1.577322 0.000000 16 C 5.022968 5.027876 3.891067 2.589664 1.476503 17 C 5.728847 5.713569 4.984848 3.826590 2.448515 18 C 6.293552 5.847184 5.306367 4.376055 2.812374 19 C 5.792028 4.945249 4.520711 3.905517 2.442019 20 C 4.865552 3.897018 3.187911 2.689655 1.467348 21 C 5.470440 4.785945 2.599131 1.467190 1.586450 22 C 6.606417 6.172038 3.887731 2.619482 2.679740 23 C 8.505371 8.404722 6.089229 4.792629 4.887778 24 C 8.791764 8.376043 6.050748 4.834722 4.713089 25 C 10.189207 9.647028 7.336387 6.189852 5.938087 26 C 11.279949 10.865290 8.500158 7.333227 7.179340 27 C 12.569601 12.058053 9.711138 8.584667 8.344893 28 C 12.872854 12.166365 9.906834 8.852485 8.463229 29 C 11.938302 11.099496 8.935597 7.939739 7.447979 30 C 10.575143 9.796216 7.606881 6.570269 6.118868 31 C 14.267926 13.502815 11.268889 10.247563 9.817239 32 H 1.080241 3.137399 4.463143 4.870783 5.412415 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110780 5.455504 4.160090 2.758290 2.217646 35 H 7.345410 6.894335 6.352766 5.386156 3.812805 36 H 5.942351 4.881278 2.756781 2.175371 2.211875 37 H 9.280262 9.329200 7.031033 5.733476 5.866054 38 H 11.216793 10.978756 8.584383 7.387161 7.378713 39 H 13.423849 12.994155 10.615815 9.476102 9.294749 40 H 12.359433 11.379103 9.330637 8.420095 7.826726 41 H 9.896120 8.990426 6.912948 5.949648 5.389235 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644540 22 C 3.098164 4.146375 4.664839 4.599383 3.857610 23 C 4.748972 5.607804 6.339709 6.639383 6.124055 24 C 4.809502 5.543575 5.970543 6.148655 5.720025 25 C 6.041078 6.588715 6.823350 7.024952 6.759424 26 C 7.158751 7.707360 8.051282 8.348521 8.088244 27 C 8.344435 8.780550 8.989952 9.289341 9.132098 28 C 8.571629 8.888196 8.870593 9.091404 9.043268 29 C 7.673219 7.947935 7.781552 7.900381 7.884378 30 C 6.366700 6.747215 6.681341 6.777144 6.654811 31 C 9.926539 10.166086 10.062922 10.287607 10.314753 32 H 5.547841 6.175646 6.866466 6.523647 5.705732 33 H 5.513001 6.113603 6.001917 4.919459 3.920825 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709102 37 H 5.579822 6.384009 7.202893 7.607923 7.135644 38 H 7.262721 7.902313 8.425698 8.775909 8.434514 39 H 9.230204 9.676630 9.956859 10.306507 10.140674 40 H 8.130337 8.300255 7.946920 7.990566 8.072237 41 H 5.773892 6.113810 5.893059 5.864562 5.763683 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295531 7.319425 9.048564 9.453967 10.879270 33 H 5.003079 6.456268 8.792584 8.603289 9.779574 34 H 2.953567 3.063198 4.299890 4.663565 5.987679 35 H 4.923051 5.324880 6.754080 6.299621 6.963300 36 H 1.085130 2.130240 4.480261 3.914094 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840324 2.737446 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744541 4.035299 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219217 7.372964 43 H 3.082864 4.119965 6.095542 6.159750 7.451666 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912899 13.228059 13.598482 12.713160 11.340805 33 H 11.050927 12.175543 12.169830 11.034556 9.786450 34 H 6.960841 8.219535 8.620941 7.867489 6.542283 35 H 8.144877 8.962731 8.750794 7.671067 6.703812 36 H 6.255101 7.325346 7.327824 6.258792 4.971122 37 H 2.922567 4.252545 5.282359 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736014 9.783814 8.717419 7.449331 43 H 8.518324 9.747072 10.032122 9.150790 7.832872 31 32 33 34 35 31 C 0.000000 32 H 15.005959 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007364 5.504142 6.080849 0.000000 35 H 9.852689 7.880572 6.996264 4.191200 0.000000 36 H 8.645956 6.865241 4.864260 3.963095 5.178130 37 H 6.621982 9.745319 9.770930 5.004972 7.557726 38 H 4.582941 11.781757 11.257400 6.905414 8.589094 39 H 2.675684 14.045637 13.147820 9.024881 9.916963 40 H 2.676307 13.175010 11.220779 8.448618 7.758245 41 H 4.595894 10.705877 8.914669 6.105236 5.945805 42 H 11.092667 5.195692 2.573310 4.785259 6.272273 43 H 11.397086 4.810912 3.530609 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591449 2.279724 0.000000 39 H 8.314094 4.705925 2.453800 0.000000 40 H 6.590617 6.321170 4.956566 4.303187 0.000000 41 H 4.194709 4.776292 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824394 10.690132 8.997652 43 H 3.227622 6.971423 8.519000 10.597362 9.609509 41 42 43 41 H 0.000000 42 H 6.657653 0.000000 43 H 7.235393 1.775805 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): 0.3258600 0.0643689 0.0619615 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 2863.8717448788 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 = 2863.8375969220 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2592 816. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 2 cycles NFock= 2 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 0.000001271 -0.000000299 -0.000000108 2 9 -0.000000136 -0.000001635 0.000000041 3 9 -0.000001306 0.000001110 0.000000160 4 8 0.000001096 0.000000617 -0.000000128 5 1 0.000001200 0.000000803 -0.000000078 6 7 0.000000066 0.000002017 -0.000000066 7 7 0.000000865 0.000001539 -0.000000100 8 7 0.000000234 0.000001702 -0.000000048 9 7 0.000000035 -0.000000088 0.000000122 10 7 -0.000000964 -0.000001970 0.000000084 11 6 0.000000662 0.000001570 -0.000000028 12 6 -0.000000200 0.000002104 0.000000061 13 6 0.000000261 0.000001716 -0.000000083 14 6 0.000000401 0.000000820 -0.000000061 15 6 -0.000000162 0.000000365 0.000000021 16 6 0.000000000 -0.000000505 0.000000018 17 6 -0.000000714 -0.000001024 -0.000000001 18 6 -0.000001208 -0.000000820 0.000000109 19 6 -0.000001406 -0.000000257 0.000000151 20 6 -0.000000995 0.000000540 0.000000039 21 6 0.000000010 0.000000617 -0.000000007 22 6 0.000000404 -0.000000006 -0.000000099 23 6 0.000001224 -0.000000639 -0.000000117 24 6 0.000000460 -0.000000655 -0.000000002 25 6 0.000000191 -0.000000860 -0.000000046 26 6 0.000000620 -0.000001184 -0.000000120 27 6 0.000000284 -0.000001600 -0.000000052 28 6 -0.000000406 -0.000001464 -0.000000006 29 6 -0.000000790 -0.000001037 0.000000037 30 6 -0.000000543 -0.000000888 0.000000064 31 6 -0.000000797 -0.000001656 0.000000225 32 1 0.000001035 0.000001445 -0.000000116 33 1 -0.000000704 0.000002385 0.000000056 34 1 0.000000592 -0.000000671 -0.000000050 35 1 -0.000001675 -0.000001331 0.000000155 36 1 -0.000000415 0.000000926 0.000000051 37 1 0.000001656 -0.000001037 -0.000000166 38 1 0.000001190 -0.000001265 -0.000000112 39 1 0.000000660 -0.000001763 -0.000000052 40 1 -0.000001447 -0.000001024 0.000000180 41 1 -0.000000909 -0.000000535 0.000000119 42 1 -0.000000310 0.000001900 0.000000025 43 1 0.000000666 0.000002034 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000286 RMS 0.000000062 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= -4.18D-11 DEPred=-2.90D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.10533914D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26093 0.73907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 -0.00000 0.00000 0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 0.00000 0.00000 2.77289 R25 2.99796 0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 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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 -3.13890 -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 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.992570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726921 5.241232 7.313453 2 9 0 -1.081510 8.017158 3.886883 3 9 0 3.942209 9.708334 4.065591 4 8 0 3.113881 5.632787 4.849599 5 1 0 3.282236 5.418406 3.910338 6 7 0 5.206612 7.486688 0.927449 7 7 0 4.349706 6.049028 2.434262 8 7 0 4.957416 7.084185 3.062058 9 7 0 2.067092 7.504722 8.473853 10 7 0 -0.540249 9.410980 15.373990 11 6 0 4.523253 6.339406 1.157386 12 6 0 5.457260 7.928549 2.149207 13 6 0 4.960818 7.154174 4.513308 14 6 0 3.562568 6.916590 5.053941 15 6 0 2.450194 8.030539 4.955517 16 6 0 1.092326 7.559617 4.617159 17 6 0 0.152956 8.435563 4.211287 18 6 0 0.395494 9.854154 4.353781 19 6 0 1.685195 10.264590 4.333223 20 6 0 2.693346 9.394640 4.472591 21 6 0 3.119367 7.537989 6.306970 22 6 0 2.338086 6.871797 7.369178 23 6 0 1.066689 5.465535 8.879423 24 6 0 1.345883 6.720255 9.346061 25 6 0 0.942435 7.281843 10.649989 26 6 0 0.409249 6.470512 11.659531 27 6 0 0.024173 7.012953 12.874873 28 6 0 0.174682 8.386435 13.099328 29 6 0 0.712884 9.206865 12.101876 30 6 0 1.092351 8.653137 10.889252 31 6 0 -0.220614 8.953024 14.357328 32 1 0 4.143926 5.700315 0.373426 33 1 0 5.982953 8.833414 2.414341 34 1 0 0.856073 6.508046 4.713145 35 1 0 -0.443300 10.491832 4.628086 36 1 0 3.765211 8.310275 6.711897 37 1 0 0.508579 4.673562 9.356815 38 1 0 0.301026 5.402525 11.506855 39 1 0 -0.386359 6.377540 13.651145 40 1 0 0.830107 10.270079 12.277912 41 1 0 1.509510 9.282292 10.112272 42 1 0 5.360579 8.120272 4.807248 43 1 0 5.603784 6.364154 4.909173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228234 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745876 5.079010 4.343173 0.978015 0.000000 6 N 7.611266 6.969945 4.047513 4.816610 4.108363 7 N 5.598039 5.956656 4.027134 2.744882 1.927687 8 N 5.648622 6.165988 2.987287 2.949658 2.510105 9 N 2.566248 5.587180 5.273020 4.211309 5.162844 10 N 9.354097 11.584012 12.168021 11.763937 12.726640 11 C 6.850008 6.455880 4.488312 4.014732 3.157073 12 C 6.914227 6.766305 3.022506 4.249007 3.759405 13 C 4.685963 6.135706 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723334 3.689864 2.415176 2.490164 2.933928 16 C 3.612149 2.338420 3.611516 2.802390 3.143261 17 C 4.722768 1.343208 3.999952 4.126751 4.357316 18 C 5.640159 2.402934 3.561391 5.045335 5.310912 19 C 5.841030 3.592329 2.339906 4.874565 5.120046 20 C 5.123989 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226646 2.398699 3.203593 22 C 1.742231 5.013170 4.640349 2.912951 3.868764 23 C 1.714200 6.004249 7.031568 4.523102 5.440834 24 C 2.542478 6.113659 6.599461 4.952431 5.915349 25 C 3.988983 7.097651 7.631566 6.409297 7.373599 26 C 4.704868 8.064027 8.979600 7.375092 8.331324 27 C 6.080110 9.111253 10.010970 8.709545 9.670597 28 C 6.765952 9.305027 9.876745 9.180387 10.144143 29 C 6.299485 8.492430 8.675360 8.434117 9.383778 30 C 4.982983 7.359573 7.469771 7.048866 7.997770 31 C 8.196735 10.547379 11.127418 10.608474 11.571649 32 H 7.363195 6.709495 5.453164 4.593657 3.651264 33 H 7.417471 7.262320 2.767082 4.940250 4.603712 34 H 3.020727 2.591208 4.492818 2.425365 2.778143 35 H 6.284095 2.660959 4.490318 6.026020 6.335174 36 H 3.733031 5.617591 2.998138 3.325857 4.055232 37 H 2.445799 6.605163 8.070675 5.293647 6.157278 38 H 4.432134 8.173842 9.336520 7.230783 8.160572 39 H 6.776687 9.925341 11.032385 9.501239 10.452839 40 H 7.123162 8.896027 8.800168 9.049858 9.978375 41 H 4.920449 6.860715 6.531606 6.602168 7.519053 42 H 5.270047 6.508319 2.254722 3.352167 3.524775 43 H 4.698040 6.962087 3.828316 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173440 6.618612 6.149663 0.000000 10 N 15.666265 14.235553 13.682909 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805214 15.400827 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917566 12.381815 14 C 4.478373 2.869663 2.437475 3.778643 11.382378 15 C 4.911104 3.727098 3.281301 3.577979 10.926708 16 C 5.526901 4.202076 4.193244 3.978350 11.036407 17 C 6.101098 5.144519 5.121502 4.764436 11.226661 18 C 6.363293 5.813719 5.491121 5.028823 11.068741 19 C 5.631733 5.336350 4.736905 4.990744 11.295122 20 C 4.746031 4.253402 3.528996 4.469237 11.370880 21 C 5.770483 4.327656 3.756836 2.409101 9.955488 22 C 7.078305 5.392306 5.045521 1.301668 8.877459 23 C 9.190099 7.256636 7.183281 2.307288 7.767123 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618519 8.979282 8.586958 2.459695 5.389598 26 C 11.799359 10.040440 9.745715 3.737188 4.831678 27 C 13.031617 11.342211 10.983319 4.876919 3.509229 28 C 13.201686 11.689223 11.194517 5.074806 2.595170 29 C 12.166364 10.800980 10.209806 4.230097 3.509806 30 C 10.840907 9.427545 8.869347 2.846600 4.832451 31 C 14.559071 13.095057 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147058 33 H 2.151098 3.228110 2.128630 7.336012 14.520270 34 H 5.849481 4.196365 4.458592 4.074660 11.136892 35 H 7.392368 6.893785 6.575122 5.478578 10.800561 36 H 6.017954 4.873708 4.030630 2.576240 9.735523 37 H 10.051836 8.035416 8.076337 3.350232 7.729785 38 H 11.846195 9.955989 9.789001 4.091127 5.632956 39 H 13.942882 12.180176 11.882089 5.839033 3.491939 40 H 12.479346 11.273966 10.588511 4.862941 3.493083 41 H 10.062491 8.801849 8.150169 2.480941 5.648341 42 H 3.934205 3.308017 2.069228 4.966885 12.171349 43 H 4.155954 2.792347 2.085203 5.149371 12.511782 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645783 4.114392 2.695700 1.577322 0.000000 16 C 5.022968 5.027877 3.891067 2.589664 1.476503 17 C 5.728847 5.713570 4.984848 3.826590 2.448515 18 C 6.293551 5.847185 5.306367 4.376055 2.812374 19 C 5.792028 4.945249 4.520711 3.905517 2.442019 20 C 4.865552 3.897019 3.187911 2.689655 1.467348 21 C 5.470440 4.785945 2.599131 1.467190 1.586449 22 C 6.606417 6.172039 3.887731 2.619482 2.679741 23 C 8.505371 8.404722 6.089229 4.792629 4.887778 24 C 8.791764 8.376043 6.050748 4.834722 4.713091 25 C 10.189208 9.647029 7.336386 6.189852 5.938088 26 C 11.279949 10.865290 8.500157 7.333227 7.179341 27 C 12.569602 12.058053 9.711137 8.584667 8.344894 28 C 12.872854 12.166365 9.906832 8.852484 8.463231 29 C 11.938303 11.099496 8.935595 7.939738 7.447982 30 C 10.575143 9.796216 7.606879 6.570269 6.118871 31 C 14.267926 13.502814 11.268888 10.247562 9.817242 32 H 1.080241 3.137399 4.463143 4.870782 5.412415 33 H 3.151307 1.079551 2.875807 4.062014 4.425219 34 H 5.110780 5.455504 4.160090 2.758290 2.217646 35 H 7.345410 6.894336 6.352766 5.386156 3.812805 36 H 5.942351 4.881279 2.756781 2.175372 2.211875 37 H 9.280262 9.329201 7.031033 5.733476 5.866054 38 H 11.216793 10.978757 8.584383 7.387161 7.378713 39 H 13.423850 12.994155 10.615815 9.476102 9.294750 40 H 12.359434 11.379102 9.330634 8.420095 7.826729 41 H 9.896121 8.990425 6.912946 5.949648 5.389238 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904365 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338882 0.000000 21 C 2.639095 3.741272 4.074193 3.658808 2.644540 22 C 3.098165 4.146375 4.664840 4.599384 3.857611 23 C 4.748972 5.607804 6.339710 6.639384 6.124055 24 C 4.809505 5.543578 5.970546 6.148657 5.720026 25 C 6.041082 6.588720 6.823354 7.024956 6.759427 26 C 7.158753 7.707363 8.051285 8.348523 8.088246 27 C 8.344438 8.780554 8.989956 9.289344 9.132101 28 C 8.571633 8.888203 8.870601 9.091409 9.043271 29 C 7.673225 7.947944 7.781561 7.900388 7.884382 30 C 6.366706 6.747223 6.681350 6.777150 6.654815 31 C 9.926544 10.166093 10.062930 10.287613 10.314757 32 H 5.547841 6.175646 6.866465 6.523646 5.705731 33 H 5.513002 6.113605 6.001919 4.919461 3.920826 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310007 2.181166 1.088785 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715361 2.709102 37 H 5.579822 6.384009 7.202893 7.607923 7.135645 38 H 7.262721 7.902313 8.425698 8.775910 8.434515 39 H 9.230206 9.676633 9.956862 10.306510 10.140676 40 H 8.130344 8.300266 7.946932 7.990575 8.072242 41 H 5.773900 6.113821 5.893070 5.864569 5.763687 42 H 4.309113 5.251087 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492860 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620209 5.705433 4.229644 32 H 6.295531 7.319425 9.048564 9.453968 10.879270 33 H 5.003080 6.456268 8.792585 8.603290 9.779575 34 H 2.953567 3.063199 4.299891 4.663567 5.987682 35 H 4.923051 5.324880 6.754081 6.299624 6.963305 36 H 1.085130 2.130240 4.480261 3.914094 4.953212 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737445 2.738096 2.162744 39 H 8.220319 6.865129 5.070742 4.653156 3.404466 40 H 6.953932 6.157759 5.889766 4.632821 3.404748 41 H 4.484925 3.744541 4.035300 2.679158 2.147676 42 H 2.758850 4.154231 6.485964 6.219216 7.372963 43 H 3.082864 4.119964 6.095542 6.159748 7.451663 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912900 13.228060 13.598483 12.713162 11.340806 33 H 11.050928 12.175543 12.169829 11.034555 9.786450 34 H 6.960843 8.219538 8.620946 7.867495 6.542289 35 H 8.144880 8.962736 8.750803 7.671078 6.703822 36 H 6.255101 7.325345 7.327823 6.258789 4.971120 37 H 2.922567 4.252545 5.282360 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613428 9.736013 9.783812 8.717416 7.449328 43 H 8.518323 9.747070 10.032119 9.150785 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005960 0.000000 33 H 13.458583 4.166973 0.000000 34 H 10.007369 5.504141 6.080850 0.000000 35 H 9.852699 7.880571 6.996266 4.191200 0.000000 36 H 8.645955 6.865241 4.864261 3.963096 5.178130 37 H 6.621982 9.745319 9.770930 5.004973 7.557726 38 H 4.582941 11.781757 11.257402 6.905414 8.589094 39 H 2.675684 14.045637 13.147821 9.024882 9.916967 40 H 2.676306 13.175012 11.220778 8.448625 7.758259 41 H 4.595894 10.705878 8.914669 6.105243 5.945818 42 H 11.092664 5.195692 2.573310 4.785259 6.272273 43 H 11.397082 4.810912 3.530609 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591450 2.279723 0.000000 39 H 8.314094 4.705925 2.453799 0.000000 40 H 6.590614 6.321171 4.956566 4.303187 0.000000 41 H 4.194706 4.776293 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824395 10.690131 8.997648 43 H 3.227622 6.971422 8.519001 10.597360 9.609503 41 42 43 41 H 0.000000 42 H 6.657650 0.000000 43 H 7.235388 1.775805 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): 0.3258599 0.0643689 0.0619615 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 2863.8716239804 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 = 2863.8374760267 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.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 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3330 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1306. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001319 -0.000000313 -0.000000089 2 9 -0.000000215 -0.000001620 0.000000085 3 9 -0.000001179 0.000001137 0.000000080 4 8 0.000001071 0.000000646 -0.000000126 5 1 0.000001196 0.000000790 -0.000000112 6 7 -0.000000030 0.000002076 -0.000000047 7 7 0.000000917 0.000001471 -0.000000085 8 7 0.000000298 0.000001721 -0.000000043 9 7 0.000000012 -0.000000102 0.000000041 10 7 -0.000001057 -0.000001965 -0.000000022 11 6 0.000000613 0.000001605 -0.000000055 12 6 -0.000000186 0.000002085 0.000000049 13 6 0.000000280 0.000001684 -0.000000072 14 6 0.000000380 0.000000865 -0.000000044 15 6 -0.000000237 0.000000241 -0.000000032 16 6 0.000000037 -0.000000500 -0.000000002 17 6 -0.000000580 -0.000000988 0.000000014 18 6 -0.000001230 -0.000000851 0.000000171 19 6 -0.000001526 -0.000000097 0.000000164 20 6 -0.000001043 0.000000413 0.000000081 21 6 0.000000036 0.000000575 -0.000000011 22 6 0.000000428 0.000000034 -0.000000030 23 6 0.000001233 -0.000000693 -0.000000104 24 6 0.000000489 -0.000000597 -0.000000045 25 6 0.000000203 -0.000000883 0.000000008 26 6 0.000000775 -0.000001221 -0.000000072 27 6 0.000000388 -0.000001669 -0.000000033 28 6 -0.000000410 -0.000001477 -0.000000068 29 6 -0.000000926 -0.000000978 -0.000000055 30 6 -0.000000644 -0.000000861 0.000000014 31 6 -0.000000779 -0.000001605 0.000000410 32 1 0.000001022 0.000001457 -0.000000112 33 1 -0.000000715 0.000002374 0.000000049 34 1 0.000000596 -0.000000618 -0.000000050 35 1 -0.000001633 -0.000001350 0.000000165 36 1 -0.000000404 0.000000915 0.000000045 37 1 0.000001645 -0.000001044 -0.000000158 38 1 0.000001285 -0.000001272 -0.000000075 39 1 0.000000721 -0.000001777 -0.000000011 40 1 -0.000001544 -0.000001002 0.000000146 41 1 -0.000000975 -0.000000524 0.000000088 42 1 -0.000000303 0.000001893 0.000000023 43 1 0.000000671 0.000002026 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 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 0.000000466 RMS 0.000000099 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= 1.41D-11 DEPred=-5.99D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 9.76D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.98054927D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40421 0.59579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 -0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60225 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 -0.00000 0.00000 0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 0.00000 -0.00000 2.79019 R24 2.77289 0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 -0.00000 0.00000 -0.00000 0.00000 2.99796 R26 2.54547 0.00000 -0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 -0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 -0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 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-0.00162 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 -3.13890 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 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.142284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726933 5.241226 7.313457 2 9 0 -1.081508 8.017160 3.886898 3 9 0 3.942214 9.708333 4.065597 4 8 0 3.113883 5.632784 4.849598 5 1 0 3.282234 5.418405 3.910336 6 7 0 5.206600 7.486695 0.927444 7 7 0 4.349696 6.049033 2.434256 8 7 0 4.957412 7.084185 3.062052 9 7 0 2.067101 7.504718 8.473855 10 7 0 -0.540275 9.410990 15.373976 11 6 0 4.523238 6.339414 1.157381 12 6 0 5.457254 7.928550 2.149202 13 6 0 4.960821 7.154170 4.513303 14 6 0 3.562572 6.916587 5.053940 15 6 0 2.450199 8.030537 4.955522 16 6 0 1.092330 7.559617 4.617167 17 6 0 0.152960 8.435564 4.211299 18 6 0 0.395500 9.854154 4.353793 19 6 0 1.685200 10.264590 4.333233 20 6 0 2.693351 9.394638 4.472597 21 6 0 3.119376 7.537984 6.306972 22 6 0 2.338097 6.871792 7.369181 23 6 0 1.066700 5.465530 8.879427 24 6 0 1.345892 6.720252 9.346063 25 6 0 0.942439 7.281841 10.649989 26 6 0 0.409250 6.470513 11.659530 27 6 0 0.024167 7.012956 12.874869 28 6 0 0.174672 8.386439 13.099322 29 6 0 0.712879 9.206867 12.101870 30 6 0 1.092352 8.653136 10.889249 31 6 0 -0.220632 8.953031 14.357317 32 1 0 4.143904 5.700328 0.373420 33 1 0 5.982951 8.833414 2.414337 34 1 0 0.856076 6.508045 4.713154 35 1 0 -0.443294 10.491833 4.628099 36 1 0 3.765222 8.310269 6.711898 37 1 0 0.508590 4.673557 9.356819 38 1 0 0.301029 5.402525 11.506857 39 1 0 -0.386368 6.377545 13.651140 40 1 0 0.830098 10.270082 12.277903 41 1 0 1.509513 9.282290 10.112269 42 1 0 5.360584 8.120266 4.807244 43 1 0 5.603787 6.364149 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228237 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079008 4.343174 0.978015 0.000000 6 N 7.611266 6.969940 4.047511 4.816611 4.108364 7 N 5.598039 5.956649 4.027132 2.744881 1.927687 8 N 5.648622 6.165985 2.987286 2.949658 2.510106 9 N 2.566249 5.587174 5.273017 4.211309 5.162844 10 N 9.354097 11.583983 12.168014 11.763938 12.726640 11 C 6.850009 6.455871 4.488309 4.014732 3.157073 12 C 6.914227 6.766303 3.022506 4.249008 3.759406 13 C 4.685963 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723336 3.689864 2.415175 2.490164 2.933927 16 C 3.612151 2.338420 3.611516 2.802390 3.143259 17 C 4.722771 1.343208 3.999952 4.126750 4.357313 18 C 5.640162 2.402934 3.561391 5.045334 5.310909 19 C 5.841032 3.592329 2.339906 4.874566 5.120045 20 C 5.123990 4.060794 1.350449 3.804014 4.058737 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013169 4.640348 2.912951 3.868764 23 C 1.714200 6.004245 7.031566 4.523102 5.440834 24 C 2.542478 6.113651 6.599458 4.952432 5.915349 25 C 3.988983 7.097637 7.631561 6.409297 7.373598 26 C 4.704868 8.064012 8.979596 7.375093 8.331325 27 C 6.080110 9.111233 10.010966 8.709546 9.670597 28 C 6.765952 9.305004 9.876738 9.180387 10.144142 29 C 6.299484 8.492407 8.675353 8.434117 9.383776 30 C 4.982982 7.359556 7.469765 7.048865 7.997768 31 C 8.196735 10.547352 11.127411 10.608475 11.571649 32 H 7.363195 6.709484 5.453160 4.593656 3.651265 33 H 7.417471 7.262320 2.767083 4.940250 4.603713 34 H 3.020728 2.591208 4.492818 2.425364 2.778142 35 H 6.284099 2.660958 4.490318 6.026020 6.335172 36 H 3.733031 5.617591 2.998136 3.325858 4.055232 37 H 2.445799 6.605159 8.070673 5.293648 6.157278 38 H 4.432135 8.173830 9.336518 7.230785 8.160573 39 H 6.776687 9.925321 11.032380 9.501241 10.452840 40 H 7.123161 8.896003 8.800160 9.049858 9.978373 41 H 4.920449 6.860699 6.531599 6.602166 7.519050 42 H 5.270047 6.508319 2.254722 3.352167 3.524775 43 H 4.698040 6.962086 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618611 6.149663 0.000000 10 N 15.666262 14.235552 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188463 14.596665 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478373 2.869662 2.437475 3.778644 11.382379 15 C 4.911101 3.727094 3.281299 3.577977 10.926700 16 C 5.526897 4.202071 4.193242 3.978346 11.036391 17 C 6.101093 5.144512 5.121499 4.764430 11.226638 18 C 6.363286 5.813711 5.491117 5.028818 11.068717 19 C 5.631727 5.336344 4.736902 4.990741 11.295105 20 C 4.746027 4.253397 3.528994 4.469234 11.370869 21 C 5.770481 4.327655 3.756836 2.409102 9.955489 22 C 7.078304 5.392305 5.045521 1.301668 8.877460 23 C 9.190098 7.256636 7.183281 2.307288 7.767122 24 C 9.293312 7.566139 7.257019 1.377054 6.865379 25 C 10.618517 8.979281 8.586958 2.459694 5.389598 26 C 11.799358 10.040440 9.745717 3.737188 4.831678 27 C 13.031616 11.342211 10.983322 4.876919 3.509230 28 C 13.201683 11.689222 11.194518 5.074806 2.595170 29 C 12.166359 10.800977 10.209806 4.230097 3.509807 30 C 10.840903 9.427543 8.869347 2.846600 4.832451 31 C 14.559068 13.095056 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147051 33 H 2.151098 3.228110 2.128630 7.336012 14.520273 34 H 5.849479 4.196361 4.458590 4.074655 11.136877 35 H 7.392360 6.893778 6.575119 5.478574 10.800532 36 H 6.017953 4.873708 4.030630 2.576241 9.735527 37 H 10.051835 8.035416 8.076337 3.350232 7.729785 38 H 11.846196 9.955991 9.789004 4.091128 5.632957 39 H 13.942882 12.180177 11.882092 5.839034 3.491939 40 H 12.479340 11.273962 10.588511 4.862941 3.493083 41 H 10.062486 8.801845 8.150167 2.480941 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171357 43 H 4.155954 2.792348 2.085203 5.149376 12.511797 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054526 3.612671 1.517839 0.000000 15 C 4.645779 4.114391 2.695700 1.577322 0.000000 16 C 5.022962 5.027876 3.891067 2.589664 1.476503 17 C 5.728839 5.713567 4.984848 3.826590 2.448515 18 C 6.293542 5.847182 5.306366 4.376055 2.812374 19 C 5.792020 4.945246 4.520711 3.905518 2.442019 20 C 4.865546 3.897016 3.187911 2.689655 1.467348 21 C 5.470438 4.785945 2.599132 1.467190 1.586449 22 C 6.606416 6.172039 3.887732 2.619482 2.679740 23 C 8.505371 8.404723 6.089230 4.792629 4.887777 24 C 8.791763 8.376043 6.050750 4.834722 4.713088 25 C 10.189205 9.647028 7.336389 6.189852 5.938084 26 C 11.279948 10.865291 8.500162 7.333228 7.179337 27 C 12.569600 12.058055 9.711143 8.584668 8.344889 28 C 12.872851 12.166365 9.906838 8.852485 8.463224 29 C 11.938298 11.099494 8.935599 7.939738 7.447974 30 C 10.575139 9.796215 7.606882 6.570268 6.118864 31 C 14.267923 13.502815 11.268894 10.247563 9.817234 32 H 1.080241 3.137399 4.463143 4.870781 5.412409 33 H 3.151307 1.079551 2.875807 4.062015 4.425219 34 H 5.110776 5.455504 4.160090 2.758290 2.217646 35 H 7.345400 6.894332 6.352765 5.386157 3.812805 36 H 5.942350 4.881278 2.756782 2.175372 2.211875 37 H 9.280262 9.329201 7.031034 5.733476 5.866053 38 H 11.216794 10.978759 8.584388 7.387163 7.378710 39 H 13.423849 12.994157 10.615821 9.476104 9.294745 40 H 12.359428 11.379100 9.330638 8.420094 7.826721 41 H 9.896114 8.990423 6.912948 5.949646 5.389231 42 H 4.146575 2.666699 1.086073 2.177740 2.915540 43 H 3.904366 3.175879 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644540 22 C 3.098164 4.146375 4.664840 4.599384 3.857610 23 C 4.748970 5.607802 6.339708 6.639383 6.124054 24 C 4.809499 5.543572 5.970540 6.148653 5.720023 25 C 6.041073 6.588709 6.823344 7.024948 6.759421 26 C 7.158744 7.707351 8.051274 8.348515 8.088240 27 C 8.344426 8.780538 8.989941 9.289333 9.132093 28 C 8.571620 8.888185 8.870582 9.091395 9.043262 29 C 7.673212 7.947926 7.781542 7.900374 7.884372 30 C 6.366694 6.747208 6.681335 6.777139 6.654806 31 C 9.926529 10.166072 10.062909 10.287597 10.314747 32 H 5.547834 6.175635 6.866454 6.523637 5.705724 33 H 5.513003 6.113604 6.001917 4.919460 3.920826 34 H 1.082050 2.112240 3.396722 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715361 2.709102 37 H 5.579820 6.384007 7.202891 7.607922 7.135643 38 H 7.262714 7.902304 8.425690 8.775904 8.434511 39 H 9.230195 9.676617 9.956847 10.306499 10.140669 40 H 8.130330 8.300246 7.946911 7.990558 8.072231 41 H 5.773888 6.113806 5.893055 5.864558 5.763679 42 H 4.309113 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508345 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492860 5.521979 4.950447 3.765425 2.422061 30 C 5.133191 4.137143 3.768405 2.486312 1.400060 31 C 8.829839 7.727399 6.620209 5.705433 4.229644 32 H 6.295529 7.319423 9.048562 9.453965 10.879266 33 H 5.003080 6.456268 8.792585 8.603290 9.779575 34 H 2.953567 3.063197 4.299888 4.663561 5.987673 35 H 4.923052 5.324881 6.754079 6.299618 6.963294 36 H 1.085130 2.130240 4.480261 3.914095 4.953213 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288248 4.840325 2.737445 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953932 6.157759 5.889766 4.632821 3.404748 41 H 4.484924 3.744540 4.035299 2.679157 2.147676 42 H 2.758850 4.154232 6.485965 6.219218 7.372966 43 H 3.082866 4.119967 6.095545 6.159754 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912897 13.228056 13.598477 12.713154 11.340799 33 H 11.050929 12.175545 12.169831 11.034555 9.786450 34 H 6.960834 8.219526 8.620933 7.867481 6.542278 35 H 8.144867 8.962718 8.750781 7.671057 6.703806 36 H 6.255103 7.325348 7.327825 6.258792 4.971122 37 H 2.922567 4.252545 5.282359 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613433 9.736019 9.783817 8.717421 7.449332 43 H 8.518332 9.747081 10.032131 9.150796 7.832876 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458585 4.166973 0.000000 34 H 10.007354 5.504136 6.080851 0.000000 35 H 9.852673 7.880559 6.996264 4.191200 0.000000 36 H 8.645958 6.865239 4.864261 3.963095 5.178131 37 H 6.621982 9.745318 9.770931 5.004969 7.557725 38 H 4.582942 11.781757 11.257404 6.905407 8.589085 39 H 2.675684 14.045635 13.147824 9.024871 9.916949 40 H 2.676307 13.175003 11.220778 8.448611 7.758235 41 H 4.595894 10.705870 8.914667 6.105232 5.945802 42 H 11.092671 5.195692 2.573310 4.785259 6.272274 43 H 11.397095 4.810913 3.530608 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591452 2.279723 0.000000 39 H 8.314097 4.705924 2.453800 0.000000 40 H 6.590617 6.321170 4.956566 4.303187 0.000000 41 H 4.194707 4.776293 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824399 10.690137 8.997653 43 H 3.227625 6.971425 8.519009 10.597373 9.609514 41 42 43 41 H 0.000000 42 H 6.657653 0.000000 43 H 7.235395 1.775805 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): 0.3258604 0.0643689 0.0619616 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 2863.8720843073 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 = 2863.8379363405 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000012 -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 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1949 1824. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001366 -0.000000228 -0.000000138 2 9 -0.000000347 -0.000001690 -0.000000000 3 9 -0.000001070 0.000001178 0.000000053 4 8 0.000001088 0.000000643 -0.000000059 5 1 0.000001204 0.000000759 -0.000000169 6 7 0.000000036 0.000001980 0.000000066 7 7 0.000000799 0.000001384 -0.000000085 8 7 0.000000355 0.000001829 -0.000000011 9 7 0.000000096 -0.000000191 -0.000000184 10 7 -0.000000968 -0.000001946 0.000000194 11 6 0.000000735 0.000001643 -0.000000164 12 6 -0.000000252 0.000002135 -0.000000069 13 6 0.000000172 0.000001676 0.000000014 14 6 0.000000388 0.000001051 0.000000040 15 6 -0.000000440 0.000000052 0.000000035 16 6 0.000000007 -0.000000439 -0.000000008 17 6 -0.000000215 -0.000000968 0.000000111 18 6 -0.000001346 -0.000000872 0.000000128 19 6 -0.000001724 -0.000000011 0.000000100 20 6 -0.000000960 0.000000304 0.000000202 21 6 0.000000024 0.000000513 0.000000011 22 6 0.000000350 0.000000184 0.000000011 23 6 0.000001121 -0.000000809 -0.000000130 24 6 0.000000572 -0.000000492 -0.000000088 25 6 0.000000151 -0.000000897 0.000000017 26 6 0.000000579 -0.000001252 0.000000030 27 6 0.000000362 -0.000001344 0.000000014 28 6 -0.000000428 -0.000001397 0.000000135 29 6 -0.000000974 -0.000001175 0.000000236 30 6 -0.000000581 -0.000000705 0.000000096 31 6 -0.000000684 -0.000001841 -0.000000258 32 1 0.000001054 0.000001444 -0.000000086 33 1 -0.000000721 0.000002346 0.000000050 34 1 0.000000618 -0.000000533 -0.000000058 35 1 -0.000001580 -0.000001365 0.000000148 36 1 -0.000000398 0.000000879 0.000000006 37 1 0.000001636 -0.000001092 -0.000000118 38 1 0.000001254 -0.000001301 -0.000000113 39 1 0.000000729 -0.000001783 -0.000000075 40 1 -0.000001472 -0.000001056 0.000000123 41 1 -0.000000932 -0.000000535 0.000000068 42 1 -0.000000291 0.000001895 0.000000013 43 1 0.000000686 0.000002027 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 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 0.000000282 RMS 0.000000051 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= 4.09D-12 DEPred=-1.14D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.27014409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94426 0.05574 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 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.587350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241233 7.313451 2 9 0 -1.081509 8.017164 3.886880 3 9 0 3.942211 9.708336 4.065595 4 8 0 3.113879 5.632788 4.849598 5 1 0 3.282236 5.418405 3.910338 6 7 0 5.206610 7.486687 0.927450 7 7 0 4.349713 6.049022 2.434263 8 7 0 4.957417 7.084183 3.062058 9 7 0 2.067090 7.504723 8.473852 10 7 0 -0.540245 9.410978 15.373993 11 6 0 4.523259 6.339400 1.157388 12 6 0 5.457255 7.928549 2.149208 13 6 0 4.960818 7.154173 4.513308 14 6 0 3.562567 6.916591 5.053940 15 6 0 2.450194 8.030540 4.955517 16 6 0 1.092326 7.559620 4.617157 17 6 0 0.152957 8.435567 4.211286 18 6 0 0.395496 9.854158 4.353782 19 6 0 1.685197 10.264593 4.333225 20 6 0 2.693347 9.394641 4.472593 21 6 0 3.119365 7.537989 6.306970 22 6 0 2.338083 6.871798 7.369177 23 6 0 1.066686 5.465535 8.879422 24 6 0 1.345881 6.720256 9.346060 25 6 0 0.942434 7.281843 10.649989 26 6 0 0.409254 6.470511 11.659532 27 6 0 0.024179 7.012952 12.874876 28 6 0 0.174683 8.386434 13.099329 29 6 0 0.712880 9.206865 12.101874 30 6 0 1.092345 8.653138 10.889250 31 6 0 -0.220611 8.953023 14.357329 32 1 0 4.143935 5.700307 0.373427 33 1 0 5.982942 8.833418 2.414341 34 1 0 0.856072 6.508048 4.713141 35 1 0 -0.443298 10.491836 4.628086 36 1 0 3.765211 8.310274 6.711897 37 1 0 0.508576 4.673562 9.356814 38 1 0 0.301035 5.402523 11.506858 39 1 0 -0.386348 6.377538 13.651149 40 1 0 0.830099 10.270080 12.277910 41 1 0 1.509500 9.282294 10.112268 42 1 0 5.360579 8.120270 4.807249 43 1 0 5.603783 6.364153 4.909175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228235 0.000000 3 F 5.950723 5.303751 0.000000 4 O 2.854392 4.920707 4.232125 0.000000 5 H 3.745877 5.079013 4.343176 0.978015 0.000000 6 N 7.611264 6.969941 4.047516 4.816608 4.108360 7 N 5.598041 5.956665 4.027142 2.744882 1.927688 8 N 5.648622 6.165988 2.987290 2.949657 2.510104 9 N 2.566248 5.587180 5.273018 4.211309 5.162845 10 N 9.354096 11.584017 12.168019 11.763937 12.726641 11 C 6.850009 6.455884 4.488319 4.014732 3.157072 12 C 6.914225 6.766299 3.022505 4.249005 3.759403 13 C 4.685963 6.135706 2.785993 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905511 15 C 3.723335 3.689864 2.415176 2.490163 2.933930 16 C 3.612150 2.338420 3.611516 2.802390 3.143263 17 C 4.722770 1.343208 3.999952 4.126751 4.357318 18 C 5.640160 2.402934 3.561391 5.045335 5.310914 19 C 5.841030 3.592329 2.339906 4.874566 5.120049 20 C 5.123989 4.060794 1.350449 3.804014 4.058740 21 C 2.868276 4.871734 3.226645 2.398699 3.203593 22 C 1.742231 5.013170 4.640348 2.912951 3.868765 23 C 1.714200 6.004251 7.031567 4.523102 5.440835 24 C 2.542478 6.113660 6.599459 4.952431 5.915350 25 C 3.988983 7.097654 7.631564 6.409297 7.373600 26 C 4.704868 8.064034 8.979598 7.375092 8.331325 27 C 6.080110 9.111260 10.010969 8.709545 9.670598 28 C 6.765952 9.305031 9.876743 9.180387 10.144144 29 C 6.299485 8.492430 8.675359 8.434118 9.383779 30 C 4.982983 7.359572 7.469769 7.048866 7.997771 31 C 8.196735 10.547383 11.127415 10.608474 11.571650 32 H 7.363196 6.709504 5.453172 4.593656 3.651264 33 H 7.417468 7.262308 2.767075 4.940247 4.603709 34 H 3.020729 2.591208 4.492818 2.425364 2.778145 35 H 6.284095 2.660959 4.490318 6.026020 6.335177 36 H 3.733031 5.617591 2.998136 3.325857 4.055232 37 H 2.445799 6.605166 8.070675 5.293648 6.157279 38 H 4.432134 8.173851 9.336519 7.230783 8.160572 39 H 6.776687 9.925350 11.032383 9.501239 10.452839 40 H 7.123162 8.896025 8.800166 9.049859 9.978376 41 H 4.920449 6.860710 6.531604 6.602168 7.519054 42 H 5.270048 6.508319 2.254721 3.352167 3.524774 43 H 4.698040 6.962087 3.828316 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618615 6.149663 0.000000 10 N 15.666264 14.235555 13.682908 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805215 15.400828 12 C 1.323162 2.200120 1.340183 7.188461 14.596662 13 C 3.609621 2.432537 1.452941 4.917565 12.381814 14 C 4.478372 2.869666 2.437476 3.778643 11.382377 15 C 4.911103 3.727104 3.281302 3.577979 10.926709 16 C 5.526898 4.202083 4.193245 3.978351 11.036409 17 C 6.101095 5.144528 5.121503 4.764435 11.226664 18 C 6.363292 5.813728 5.491123 5.028822 11.068743 19 C 5.631733 5.336360 4.736908 4.990743 11.295123 20 C 4.746032 4.253410 3.528999 4.469235 11.370880 21 C 5.770482 4.327659 3.756837 2.409101 9.955488 22 C 7.078304 5.392308 5.045521 1.301667 8.877459 23 C 9.190097 7.256638 7.183281 2.307288 7.767122 24 C 9.293312 7.566142 7.257018 1.377054 6.865379 25 C 10.618518 8.979284 8.586958 2.459695 5.389598 26 C 11.799357 10.040441 9.745714 3.737188 4.831677 27 C 13.031615 11.342213 10.983318 4.876918 3.509229 28 C 13.201685 11.689226 11.194517 5.074806 2.595170 29 C 12.166363 10.800983 10.209806 4.230097 3.509806 30 C 10.840907 9.427549 8.869348 2.846601 4.832451 31 C 14.559070 13.095059 12.565336 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554886 16.147061 33 H 2.151098 3.228110 2.128630 7.336008 14.520266 34 H 5.849477 4.196370 4.458591 4.074661 11.136896 35 H 7.392367 6.893794 6.575124 5.478577 10.800563 36 H 6.017953 4.873711 4.030630 2.576240 9.735522 37 H 10.051834 8.035417 8.076337 3.350232 7.729785 38 H 11.846193 9.955990 9.788999 4.091127 5.632956 39 H 13.942880 12.180177 11.882087 5.839033 3.491938 40 H 12.479346 11.273970 10.588513 4.862942 3.493083 41 H 10.062491 8.801853 8.150171 2.480942 5.648341 42 H 3.934206 3.308017 2.069228 4.966885 12.171348 43 H 4.155955 2.792344 2.085203 5.149371 12.511779 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536746 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645787 4.114388 2.695700 1.577322 0.000000 16 C 5.022971 5.027872 3.891067 2.589664 1.476503 17 C 5.728852 5.713564 4.984848 3.826590 2.448515 18 C 6.293558 5.847180 5.306367 4.376055 2.812374 19 C 5.792036 4.945246 4.520712 3.905518 2.442019 20 C 4.865558 3.897015 3.187911 2.689655 1.467348 21 C 5.470441 4.785943 2.599131 1.467190 1.586450 22 C 6.606418 6.172037 3.887732 2.619482 2.679741 23 C 8.505372 8.404720 6.089229 4.792629 4.887779 24 C 8.791765 8.376041 6.050747 4.834722 4.713091 25 C 10.189209 9.647026 7.336385 6.189852 5.938089 26 C 11.279950 10.865287 8.500155 7.333227 7.179342 27 C 12.569603 12.058051 9.711135 8.584667 8.344895 28 C 12.872856 12.166363 9.906831 8.852484 8.463232 29 C 11.938305 11.099494 8.935595 7.939739 7.447982 30 C 10.575146 9.796214 7.606879 6.570269 6.118871 31 C 14.267928 13.502812 11.268886 10.247562 9.817242 32 H 1.080241 3.137399 4.463142 4.870784 5.412420 33 H 3.151307 1.079551 2.875808 4.062011 4.425212 34 H 5.110781 5.455499 4.160090 2.758290 2.217646 35 H 7.345417 6.894331 6.352766 5.386156 3.812805 36 H 5.942353 4.881277 2.756781 2.175371 2.211875 37 H 9.280263 9.329199 7.031033 5.733477 5.866055 38 H 11.216793 10.978754 8.584380 7.387160 7.378715 39 H 13.423850 12.994152 10.615812 9.476101 9.294751 40 H 12.359437 11.379101 9.330635 8.420095 7.826729 41 H 9.896123 8.990424 6.912948 5.949649 5.389237 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904363 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741272 4.074192 3.658808 2.644539 22 C 3.098165 4.146375 4.664839 4.599383 3.857610 23 C 4.748974 5.607806 6.339710 6.639384 6.124055 24 C 4.809506 5.543579 5.970546 6.148656 5.720025 25 C 6.041083 6.588721 6.823355 7.024955 6.759426 26 C 7.158757 7.707367 8.051288 8.348525 8.088246 27 C 8.344441 8.780559 8.989959 9.289346 9.132101 28 C 8.571635 8.888206 8.870602 9.091409 9.043270 29 C 7.673226 7.947944 7.781559 7.900386 7.884380 30 C 6.366705 6.747222 6.681347 6.777147 6.654813 31 C 9.926546 10.166096 10.062932 10.287613 10.314756 32 H 5.547847 6.175655 6.866476 6.523657 5.705740 33 H 5.512993 6.113593 6.001907 4.919450 3.920817 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393093 3.715360 2.709101 37 H 5.579824 6.384012 7.202894 7.607924 7.135645 38 H 7.262726 7.902320 8.425703 8.775912 8.434516 39 H 9.230211 9.676639 9.956867 10.306512 10.140677 40 H 8.130344 8.300264 7.946929 7.990572 8.072240 41 H 5.773897 6.113816 5.893064 5.864565 5.763684 42 H 4.309113 5.251086 5.278640 4.281501 2.974918 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093779 4.721077 3.028400 2.508345 1.400614 27 C 7.279645 5.973843 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486313 1.400061 31 C 8.829838 7.727398 6.620209 5.705432 4.229644 32 H 6.295534 7.319426 9.048565 9.453970 10.879273 33 H 5.003076 6.456265 8.792582 8.603286 9.779571 34 H 2.953568 3.063200 4.299894 4.663569 5.987685 35 H 4.923051 5.324879 6.754081 6.299623 6.963305 36 H 1.085130 2.130240 4.480261 3.914093 4.953211 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288246 4.840324 2.737446 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484926 3.744542 4.035299 2.679158 2.147676 42 H 2.758850 4.154232 6.485964 6.219216 7.372963 43 H 3.082864 4.119964 6.095542 6.159748 7.451662 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912902 13.228062 13.598486 12.713165 11.340809 33 H 11.050923 12.175539 12.169825 11.034552 9.786447 34 H 6.960848 8.219542 8.620949 7.867496 6.542290 35 H 8.144884 8.962740 8.750805 7.671077 6.703819 36 H 6.255099 7.325344 7.327822 6.258790 4.971121 37 H 2.922568 4.252545 5.282360 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613427 9.736011 9.783811 8.717417 7.449330 43 H 8.518320 9.747066 10.032117 9.150785 7.832868 31 32 33 34 35 31 C 0.000000 32 H 15.005963 0.000000 33 H 13.458579 4.166973 0.000000 34 H 10.007372 5.504145 6.080841 0.000000 35 H 9.852701 7.880582 6.996255 4.191200 0.000000 36 H 8.645954 6.865243 4.864258 3.963096 5.178130 37 H 6.621982 9.745320 9.770927 5.004976 7.557727 38 H 4.582941 11.781758 11.257397 6.905421 8.589100 39 H 2.675684 14.045640 13.147816 9.024888 9.916973 40 H 2.676306 13.175016 11.220775 8.448626 7.758255 41 H 4.595894 10.705882 8.914666 6.105242 5.945811 42 H 11.092664 5.195692 2.573310 4.785258 6.272273 43 H 11.397079 4.810910 3.530613 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591447 2.279725 0.000000 39 H 8.314091 4.705925 2.453800 0.000000 40 H 6.590616 6.321170 4.956566 4.303187 0.000000 41 H 4.194708 4.776292 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824392 10.690129 8.997650 43 H 3.227622 6.971422 8.518996 10.597356 9.609504 41 42 43 41 H 0.000000 42 H 6.657653 0.000000 43 H 7.235391 1.775805 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): 0.3258597 0.0643689 0.0619615 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 2863.8714938322 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 = 2863.8373458814 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000021 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 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3244 240. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001258 -0.000000308 -0.000000116 2 9 -0.000000185 -0.000001643 0.000000062 3 9 -0.000001194 0.000001165 0.000000100 4 8 0.000001111 0.000000620 -0.000000159 5 1 0.000001207 0.000000822 -0.000000047 6 7 0.000000062 0.000002065 -0.000000076 7 7 0.000000838 0.000001551 -0.000000077 8 7 0.000000212 0.000001720 -0.000000070 9 7 0.000000036 -0.000000100 0.000000124 10 7 -0.000001059 -0.000001914 0.000000105 11 6 0.000000605 0.000001610 0.000000006 12 6 -0.000000124 0.000002003 0.000000062 13 6 0.000000306 0.000001701 -0.000000094 14 6 0.000000334 0.000000740 -0.000000109 15 6 -0.000000091 0.000000345 0.000000025 16 6 -0.000000001 -0.000000480 0.000000002 17 6 -0.000000659 -0.000001027 0.000000028 18 6 -0.000001186 -0.000000803 0.000000125 19 6 -0.000001384 -0.000000211 0.000000167 20 6 -0.000001177 0.000000471 0.000000023 21 6 -0.000000011 0.000000657 -0.000000081 22 6 0.000000470 -0.000000018 0.000000008 23 6 0.000001295 -0.000000675 -0.000000085 24 6 0.000000432 -0.000000638 -0.000000046 25 6 0.000000224 -0.000000863 -0.000000028 26 6 0.000000673 -0.000001233 -0.000000097 27 6 0.000000319 -0.000001513 -0.000000021 28 6 -0.000000476 -0.000001406 0.000000095 29 6 -0.000000861 -0.000001070 0.000000086 30 6 -0.000000556 -0.000000867 0.000000039 31 6 -0.000000672 -0.000001775 0.000000076 32 1 0.000000993 0.000001463 -0.000000121 33 1 -0.000000690 0.000002382 0.000000063 34 1 0.000000585 -0.000000683 -0.000000039 35 1 -0.000001670 -0.000001344 0.000000161 36 1 -0.000000423 0.000000936 0.000000072 37 1 0.000001640 -0.000001018 -0.000000174 38 1 0.000001218 -0.000001270 -0.000000117 39 1 0.000000670 -0.000001773 -0.000000070 40 1 -0.000001491 -0.000001020 0.000000142 41 1 -0.000000931 -0.000000535 0.000000095 42 1 -0.000000319 0.000001910 0.000000025 43 1 0.000000674 0.000002030 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 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 0.000000244 RMS 0.000000060 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= -5.68D-11 DEPred=-4.59D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.52184717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 0.00000 0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73295 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 0.00000 0.00000 0.00000 0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 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2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 -0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 0.00000 0.00000 0.00000 0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92418 -0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 -0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 -0.00000 0.00000 0.00000 0.00000 2.00834 A24 2.11402 0.00000 0.00000 -0.00000 -0.00000 2.11402 A25 2.11318 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.990796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726950 5.241221 7.313464 2 9 0 -1.081508 8.017148 3.886913 3 9 0 3.942212 9.708329 4.065593 4 8 0 3.113890 5.632781 4.849601 5 1 0 3.282228 5.418407 3.910335 6 7 0 5.206600 7.486704 0.927441 7 7 0 4.349670 6.049053 2.434248 8 7 0 4.957408 7.084191 3.062048 9 7 0 2.067109 7.504716 8.473858 10 7 0 -0.540297 9.411000 15.373964 11 6 0 4.523215 6.339436 1.157374 12 6 0 5.457267 7.928549 2.149200 13 6 0 4.960823 7.154169 4.513298 14 6 0 3.562577 6.916584 5.053941 15 6 0 2.450202 8.030533 4.955526 16 6 0 1.092332 7.559610 4.617177 17 6 0 0.152960 8.435554 4.211309 18 6 0 0.395498 9.854146 4.353799 19 6 0 1.685198 10.264583 4.333234 20 6 0 2.693350 9.394633 4.472597 21 6 0 3.119383 7.537982 6.306974 22 6 0 2.338108 6.871788 7.369185 23 6 0 1.066715 5.465525 8.879433 24 6 0 1.345901 6.720249 9.346067 25 6 0 0.942444 7.281841 10.649990 26 6 0 0.409239 6.470516 11.659526 27 6 0 0.024150 7.012963 12.874862 28 6 0 0.174664 8.386444 13.099316 29 6 0 0.712885 9.206868 12.101869 30 6 0 1.092364 8.653135 10.889252 31 6 0 -0.220648 8.953039 14.357308 32 1 0 4.143867 5.700360 0.373411 33 1 0 5.982982 8.833401 2.414338 34 1 0 0.856080 6.508038 4.713167 35 1 0 -0.443296 10.491823 4.628106 36 1 0 3.765229 8.310268 6.711899 37 1 0 0.508608 4.673551 9.356826 38 1 0 0.301010 5.402529 11.506851 39 1 0 -0.386398 6.377554 13.651129 40 1 0 0.830111 10.270082 12.277904 41 1 0 1.509537 9.282286 10.112275 42 1 0 5.360588 8.120265 4.807242 43 1 0 5.603791 6.364146 4.909153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228237 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745874 5.078996 4.343168 0.978015 0.000000 6 N 7.611272 6.969947 4.047505 4.816618 4.108372 7 N 5.598036 5.956621 4.027109 2.744879 1.927687 8 N 5.648623 6.165981 2.987277 2.949660 2.510110 9 N 2.566249 5.587168 5.273018 4.211309 5.162842 10 N 9.354097 11.583958 12.168013 11.763938 12.726637 11 C 6.850009 6.455852 4.488289 4.014735 3.157077 12 C 6.914233 6.766319 3.022510 4.249015 3.759414 13 C 4.685962 6.135704 2.785990 2.416378 2.488798 14 C 3.358841 4.913321 2.985765 1.375219 1.905509 15 C 3.723336 3.689864 2.415176 2.490164 2.933921 16 C 3.612151 2.338420 3.611517 2.802390 3.143250 17 C 4.722772 1.343208 3.999952 4.126750 4.357302 18 C 5.640165 2.402934 3.561390 5.045334 5.310899 19 C 5.841035 3.592329 2.339906 4.874565 5.120036 20 C 5.123991 4.060794 1.350449 3.804013 4.058729 21 C 2.868276 4.871733 3.226646 2.398699 3.203591 22 C 1.742231 5.013167 4.640349 2.912951 3.868763 23 C 1.714200 6.004241 7.031566 4.523101 5.440832 24 C 2.542478 6.113643 6.599459 4.952431 5.915347 25 C 3.988983 7.097624 7.631562 6.409297 7.373596 26 C 4.704868 8.063989 8.979596 7.375095 8.331324 27 C 6.080111 9.111208 10.010966 8.709547 9.670596 28 C 6.765952 9.304984 9.876738 9.180388 10.144140 29 C 6.299485 8.492396 8.675353 8.434116 9.383773 30 C 4.982983 7.359549 7.469765 7.048864 7.997765 31 C 8.196735 10.547329 11.127410 10.608475 11.571646 32 H 7.363195 6.709452 5.453135 4.593658 3.651267 33 H 7.417480 7.262352 2.767107 4.940259 4.603722 34 H 3.020726 2.591208 4.492819 2.425365 2.778134 35 H 6.284102 2.660958 4.490318 6.026020 6.335161 36 H 3.733030 5.617591 2.998138 3.325858 4.055232 37 H 2.445799 6.605154 8.070673 5.293647 6.157276 38 H 4.432135 8.173802 9.336519 7.230788 8.160574 39 H 6.776687 9.925289 11.032381 9.501242 10.452839 40 H 7.123162 8.895995 8.800159 9.049856 9.978368 41 H 4.920449 6.860701 6.531599 6.602165 7.519046 42 H 5.270045 6.508321 2.254724 3.352167 3.524777 43 H 4.698039 6.962085 3.828315 2.595775 2.698465 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173441 6.618604 6.149663 0.000000 10 N 15.666262 14.235544 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805208 15.400815 12 C 1.323162 2.200120 1.340183 7.188469 14.596671 13 C 3.609621 2.432538 1.452941 4.917570 12.381828 14 C 4.478376 2.869654 2.437475 3.778644 11.382379 15 C 4.911105 3.727074 3.281296 3.577974 10.926693 16 C 5.526904 4.202048 4.193240 3.978340 11.036376 17 C 6.101097 5.144483 5.121494 4.764426 11.226619 18 C 6.363286 5.813680 5.491110 5.028816 11.068700 19 C 5.631724 5.336314 4.736894 4.990740 11.295094 20 C 4.746025 4.253371 3.528987 4.469233 11.370863 21 C 5.770484 4.327646 3.756835 2.409102 9.955489 22 C 7.078308 5.392298 5.045521 1.301667 8.877460 23 C 9.190103 7.256632 7.183282 2.307288 7.767122 24 C 9.293315 7.566133 7.257019 1.377054 6.865379 25 C 10.618520 8.979274 8.586959 2.459695 5.389598 26 C 11.799363 10.040437 9.745721 3.737190 4.831678 27 C 13.031619 11.342207 10.983325 4.876920 3.509229 28 C 13.201684 11.689215 11.194519 5.074807 2.595170 29 C 12.166359 10.800967 10.209804 4.230096 3.509806 30 C 10.840903 9.427532 8.869344 2.846599 4.832451 31 C 14.559069 13.095048 12.565339 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554873 16.147038 33 H 2.151098 3.228110 2.128630 7.336023 14.520286 34 H 5.849490 4.196345 4.458591 4.074648 11.136860 35 H 7.392360 6.893746 6.575112 5.478572 10.800512 36 H 6.017953 4.873700 4.030628 2.576242 9.735530 37 H 10.051840 8.035412 8.076338 3.350232 7.729785 38 H 11.846203 9.955991 9.789011 4.091130 5.632956 39 H 13.942886 12.180175 11.882097 5.839035 3.491939 40 H 12.479338 11.273950 10.588507 4.862940 3.493083 41 H 10.062484 8.801832 8.150162 2.480938 5.648341 42 H 3.934205 3.308016 2.069228 4.966887 12.171362 43 H 4.155952 2.792357 2.085204 5.149382 12.511810 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054524 3.612678 1.517839 0.000000 15 C 4.645767 4.114402 2.695700 1.577322 0.000000 16 C 5.022949 5.027890 3.891067 2.589663 1.476503 17 C 5.728819 5.713582 4.984847 3.826590 2.448515 18 C 6.293518 5.847194 5.306365 4.376055 2.812374 19 C 5.791995 4.945256 4.520710 3.905518 2.442020 20 C 4.865526 3.897026 3.187910 2.689654 1.467348 21 C 5.470433 4.785950 2.599132 1.467190 1.586449 22 C 6.606413 6.172045 3.887733 2.619482 2.679740 23 C 8.505370 8.404728 6.089231 4.792628 4.887775 24 C 8.791759 8.376049 6.050752 4.834722 4.713085 25 C 10.189201 9.647035 7.336393 6.189852 5.938080 26 C 11.279946 10.865300 8.500169 7.333230 7.179331 27 C 12.569597 12.058063 9.711150 8.584670 8.344882 28 C 12.872845 12.166372 9.906843 8.852486 8.463218 29 C 11.938290 11.099499 8.935601 7.939737 7.447970 30 C 10.575131 9.796218 7.606882 6.570267 6.118861 31 C 14.267915 13.502821 11.268899 10.247564 9.817227 32 H 1.080241 3.137399 4.463143 4.870776 5.412391 33 H 3.151307 1.079551 2.875806 4.062025 4.425242 34 H 5.110770 5.455519 4.160090 2.758290 2.217646 35 H 7.345375 6.894344 6.352765 5.386157 3.812805 36 H 5.942345 4.881282 2.756783 2.175372 2.211875 37 H 9.280262 9.329207 7.031035 5.733475 5.866051 38 H 11.216795 10.978770 8.584398 7.387166 7.378705 39 H 13.423847 12.994166 10.615830 9.476106 9.294738 40 H 12.359417 11.379103 9.330638 8.420093 7.826717 41 H 9.896104 8.990424 6.912944 5.949644 5.389230 42 H 4.146574 2.666699 1.086073 2.177740 2.915542 43 H 3.904370 3.175872 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074194 3.658810 2.644540 22 C 3.098162 4.146374 4.664841 4.599386 3.857611 23 C 4.748966 5.607799 6.339707 6.639383 6.124053 24 C 4.809493 5.543566 5.970537 6.148652 5.720022 25 C 6.041064 6.588699 6.823336 7.024944 6.759419 26 C 7.158731 7.707334 8.051260 8.348507 8.088236 27 C 8.344412 8.780519 8.989924 9.289323 9.132088 28 C 8.571608 8.888169 8.870569 9.091387 9.043257 29 C 7.673204 7.947917 7.781536 7.900370 7.884370 30 C 6.366689 6.747203 6.681332 6.777137 6.654805 31 C 9.926516 10.166055 10.062893 10.287587 10.314741 32 H 5.547812 6.175604 6.866417 6.523602 5.705697 33 H 5.513030 6.113636 6.001950 4.919491 3.920853 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181165 1.088785 2.160804 3.326644 36 H 3.477891 4.395127 4.393095 3.715363 2.709103 37 H 5.579816 6.384003 7.202890 7.607922 7.135643 38 H 7.262699 7.902284 8.425673 8.775895 8.434507 39 H 9.230178 9.676594 9.956827 10.306487 10.140663 40 H 8.130324 8.300240 7.946907 7.990556 8.072229 41 H 5.773888 6.113809 5.893060 5.864561 5.763679 42 H 4.309114 5.251089 5.278643 4.281503 2.974921 43 H 4.676286 5.872757 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539551 1.475933 0.000000 26 C 6.093782 4.721078 3.028399 2.508346 1.400614 27 C 7.279648 5.973844 4.409644 3.779564 2.421903 28 C 7.451656 6.309443 5.209120 4.270232 2.794429 29 C 6.492859 5.521978 4.950448 3.765426 2.422061 30 C 5.133190 4.137142 3.768406 2.486312 1.400060 31 C 8.829840 7.727399 6.620209 5.705433 4.229644 32 H 6.295521 7.319417 9.048559 9.453959 10.879258 33 H 5.003091 6.456279 8.792594 8.603301 9.779587 34 H 2.953565 3.063194 4.299881 4.663552 5.987662 35 H 4.923054 5.324883 6.754080 6.299615 6.963286 36 H 1.085130 2.130240 4.480262 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288252 4.840327 2.737444 2.738097 2.162744 39 H 8.220323 6.865130 5.070741 4.653156 3.404466 40 H 6.953930 6.157757 5.889767 4.632821 3.404748 41 H 4.484921 3.744539 4.035301 2.679157 2.147676 42 H 2.758849 4.154231 6.485964 6.219219 7.372968 43 H 3.082868 4.119969 6.095547 6.159759 7.451679 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435216 2.454163 3.720397 32 H 11.912891 13.228049 13.598466 12.713141 11.340787 33 H 11.050943 12.175559 12.169843 11.034566 9.786460 34 H 6.960818 8.219509 8.620919 7.867471 6.542270 35 H 8.144851 8.962699 8.750766 7.671050 6.703803 36 H 6.255108 7.325353 7.327828 6.258792 4.971121 37 H 2.922565 4.252544 5.282360 5.303579 4.304206 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613439 9.736025 9.783821 8.717421 7.449331 43 H 8.518346 9.747096 10.032142 9.150802 7.832880 31 32 33 34 35 31 C 0.000000 32 H 15.005941 0.000000 33 H 13.458598 4.166973 0.000000 34 H 10.007339 5.504123 6.080875 0.000000 35 H 9.852655 7.880520 6.996297 4.191200 0.000000 36 H 8.645962 6.865232 4.864270 3.963093 5.178133 37 H 6.621982 9.745316 9.770939 5.004962 7.557725 38 H 4.582941 11.781755 11.257419 6.905389 8.589065 39 H 2.675684 14.045629 13.147838 9.024851 9.916925 40 H 2.676307 13.174987 11.220787 8.448603 7.758231 41 H 4.595894 10.705856 8.914676 6.105229 5.945809 42 H 11.092676 5.195691 2.573310 4.785260 6.272276 43 H 11.397108 4.810920 3.530596 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591459 2.279718 0.000000 39 H 8.314103 4.705922 2.453799 0.000000 40 H 6.590615 6.321173 4.956566 4.303187 0.000000 41 H 4.194702 4.776295 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824408 10.690146 8.997651 43 H 3.227629 6.971427 8.519026 10.597390 9.609518 41 42 43 41 H 0.000000 42 H 6.657647 0.000000 43 H 7.235394 1.775806 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): 0.3258611 0.0643690 0.0619616 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 2863.8726752078 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 = 2863.8385272255 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000050 -0.000031 0.000021 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 3.66D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2299 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2325 1580. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001476 -0.000000100 -0.000000133 2 9 -0.000000503 -0.000001731 -0.000000063 3 9 -0.000001300 0.000001109 0.000000157 4 8 0.000001013 0.000000679 0.000000028 5 1 0.000001212 0.000000684 -0.000000287 6 7 -0.000000121 0.000001892 0.000000135 7 7 0.000000930 0.000001148 -0.000000130 8 7 0.000000470 0.000001898 0.000000165 9 7 0.000000132 -0.000000219 -0.000000309 10 7 -0.000000882 -0.000002013 0.000000145 11 6 0.000000925 0.000001731 -0.000000317 12 6 -0.000000467 0.000002285 -0.000000236 13 6 0.000000045 0.000001666 0.000000151 14 6 0.000000469 0.000001307 0.000000144 15 6 -0.000000681 0.000000037 -0.000000051 16 6 0.000000081 -0.000000445 0.000000004 17 6 0.000000025 -0.000000900 0.000000168 18 6 -0.000001632 -0.000001048 0.000000090 19 6 -0.000001636 0.000000189 0.000000108 20 6 -0.000000548 0.000000156 0.000000230 21 6 0.000000087 0.000000363 0.000000164 22 6 0.000000311 0.000000247 -0.000000204 23 6 0.000000969 -0.000000829 -0.000000155 24 6 0.000000595 -0.000000485 0.000000052 25 6 0.000000107 -0.000000911 0.000000024 26 6 0.000000575 -0.000001269 0.000000059 27 6 0.000000419 -0.000001486 -0.000000025 28 6 -0.000000355 -0.000001435 0.000000034 29 6 -0.000000962 -0.000001131 0.000000102 30 6 -0.000000633 -0.000000636 0.000000107 31 6 -0.000000825 -0.000001677 -0.000000029 32 1 0.000001141 0.000001417 -0.000000047 33 1 -0.000000772 0.000002366 0.000000046 34 1 0.000000622 -0.000000463 -0.000000087 35 1 -0.000001561 -0.000001323 0.000000156 36 1 -0.000000399 0.000000840 -0.000000065 37 1 0.000001634 -0.000001129 -0.000000082 38 1 0.000001303 -0.000001304 -0.000000086 39 1 0.000000781 -0.000001809 -0.000000032 40 1 -0.000001487 -0.000001038 0.000000118 41 1 -0.000000972 -0.000000526 0.000000066 42 1 -0.000000277 0.000001865 -0.000000012 43 1 0.000000689 0.000002034 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000149 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=-1.99D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.48107229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24553 0.75447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 -0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 -0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98071 -0.00000 -0.00000 0.00000 0.00000 2.98071 R22 2.77259 -0.00000 -0.00000 -0.00000 -0.00000 2.77259 R23 2.79019 -0.00000 -0.00000 -0.00000 -0.00000 2.79019 R24 2.77289 -0.00000 -0.00000 -0.00000 -0.00000 2.77289 R25 2.99795 0.00000 0.00000 0.00000 0.00000 2.99796 R26 2.54547 -0.00000 0.00000 0.00000 0.00000 2.54547 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73295 -0.00000 -0.00000 -0.00000 -0.00000 2.73295 R29 2.55792 0.00000 -0.00000 0.00000 0.00000 2.55792 R30 2.05750 -0.00000 -0.00000 0.00000 -0.00000 2.05750 R31 2.53012 0.00000 0.00000 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0.00000 0.00000 0.02181 D91 0.00899 -0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00639 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 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.588671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726933 5.241227 7.313457 2 9 0 -1.081508 8.017163 3.886898 3 9 0 3.942215 9.708333 4.065598 4 8 0 3.113882 5.632785 4.849598 5 1 0 3.282233 5.418405 3.910336 6 7 0 5.206599 7.486694 0.927444 7 7 0 4.349697 6.049031 2.434256 8 7 0 4.957412 7.084184 3.062053 9 7 0 2.067100 7.504719 8.473854 10 7 0 -0.540273 9.410988 15.373977 11 6 0 4.523239 6.339412 1.157381 12 6 0 5.457254 7.928550 2.149202 13 6 0 4.960821 7.154169 4.513303 14 6 0 3.562572 6.916587 5.053940 15 6 0 2.450200 8.030538 4.955522 16 6 0 1.092330 7.559618 4.617167 17 6 0 0.152960 8.435566 4.211299 18 6 0 0.395501 9.854156 4.353793 19 6 0 1.685202 10.264591 4.333233 20 6 0 2.693352 9.394639 4.472598 21 6 0 3.119375 7.537984 6.306972 22 6 0 2.338096 6.871792 7.369181 23 6 0 1.066699 5.465530 8.879427 24 6 0 1.345891 6.720252 9.346063 25 6 0 0.942438 7.281842 10.649989 26 6 0 0.409253 6.470512 11.659531 27 6 0 0.024171 7.012956 12.874871 28 6 0 0.174672 8.386438 13.099322 29 6 0 0.712874 9.206867 12.101868 30 6 0 1.092347 8.653137 10.889248 31 6 0 -0.220631 8.953030 14.357317 32 1 0 4.143906 5.700325 0.373420 33 1 0 5.982949 8.833414 2.414337 34 1 0 0.856075 6.508047 4.713154 35 1 0 -0.443292 10.491835 4.628099 36 1 0 3.765222 8.310269 6.711898 37 1 0 0.508590 4.673557 9.356818 38 1 0 0.301035 5.402523 11.506858 39 1 0 -0.386361 6.377543 13.651143 40 1 0 0.830091 10.270083 12.277901 41 1 0 1.509506 9.282292 10.112266 42 1 0 5.360584 8.120265 4.807244 43 1 0 5.603787 6.364148 4.909164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228238 0.000000 3 F 5.950723 5.303752 0.000000 4 O 2.854391 4.920706 4.232125 0.000000 5 H 3.745876 5.079009 4.343174 0.978015 0.000000 6 N 7.611265 6.969939 4.047512 4.816610 4.108363 7 N 5.598039 5.956651 4.027134 2.744881 1.927687 8 N 5.648622 6.165985 2.987287 2.949658 2.510105 9 N 2.566248 5.587173 5.273016 4.211309 5.162844 10 N 9.354096 11.583984 12.168014 11.763938 12.726639 11 C 6.850008 6.455873 4.488311 4.014732 3.157073 12 C 6.914226 6.766301 3.022506 4.249007 3.759405 13 C 4.685962 6.135705 2.785992 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905510 15 C 3.723336 3.689864 2.415175 2.490164 2.933928 16 C 3.612152 2.338420 3.611517 2.802390 3.143260 17 C 4.722772 1.343208 3.999952 4.126750 4.357314 18 C 5.640163 2.402934 3.561391 5.045334 5.310910 19 C 5.841033 3.592329 2.339906 4.874566 5.120046 20 C 5.123990 4.060794 1.350449 3.804014 4.058738 21 C 2.868276 4.871734 3.226645 2.398699 3.203592 22 C 1.742231 5.013168 4.640347 2.912951 3.868764 23 C 1.714200 6.004246 7.031566 4.523102 5.440834 24 C 2.542478 6.113651 6.599457 4.952431 5.915349 25 C 3.988983 7.097637 7.631561 6.409297 7.373598 26 C 4.704868 8.064014 8.979595 7.375093 8.331325 27 C 6.080110 9.111236 10.010965 8.709546 9.670597 28 C 6.765952 9.305004 9.876738 9.180387 10.144142 29 C 6.299484 8.492405 8.675353 8.434117 9.383776 30 C 4.982982 7.359553 7.469765 7.048866 7.997769 31 C 8.196734 10.547352 11.127410 10.608475 11.571649 32 H 7.363195 6.709486 5.453163 4.593656 3.651264 33 H 7.417470 7.262317 2.767082 4.940250 4.603712 34 H 3.020729 2.591208 4.492818 2.425365 2.778143 35 H 6.284100 2.660958 4.490318 6.026021 6.335173 36 H 3.733030 5.617591 2.998136 3.325857 4.055232 37 H 2.445799 6.605160 8.070673 5.293648 6.157278 38 H 4.432134 8.173834 9.336517 7.230785 8.160573 39 H 6.776687 9.925324 11.032380 9.501240 10.452839 40 H 7.123161 8.895999 8.800159 9.049858 9.978373 41 H 4.920449 6.860693 6.531599 6.602167 7.519051 42 H 5.270047 6.508319 2.254721 3.352167 3.524775 43 H 4.698039 6.962086 3.828315 2.595778 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173438 6.618612 6.149663 0.000000 10 N 15.666262 14.235552 13.682911 7.618658 0.000000 11 C 1.355030 1.320927 2.090685 7.805212 15.400822 12 C 1.323162 2.200120 1.340183 7.188463 14.596664 13 C 3.609621 2.432537 1.452941 4.917568 12.381822 14 C 4.478372 2.869663 2.437475 3.778643 11.382378 15 C 4.911101 3.727095 3.281299 3.577976 10.926700 16 C 5.526897 4.202073 4.193242 3.978345 11.036391 17 C 6.101092 5.144514 5.121499 4.764429 11.226638 18 C 6.363286 5.813714 5.491118 5.028817 11.068718 19 C 5.631727 5.336347 4.736903 4.990740 11.295105 20 C 4.746027 4.253399 3.528995 4.469233 11.370869 21 C 5.770481 4.327655 3.756836 2.409101 9.955489 22 C 7.078304 5.392305 5.045521 1.301667 8.877460 23 C 9.190098 7.256636 7.183281 2.307288 7.767122 24 C 9.293312 7.566139 7.257018 1.377054 6.865379 25 C 10.618517 8.979281 8.586958 2.459695 5.389598 26 C 11.799358 10.040440 9.745716 3.737188 4.831678 27 C 13.031615 11.342211 10.983321 4.876919 3.509229 28 C 13.201683 11.689223 11.194518 5.074807 2.595170 29 C 12.166360 10.800978 10.209807 4.230097 3.509806 30 C 10.840904 9.427544 8.869348 2.846600 4.832451 31 C 14.559068 13.095056 12.565338 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554881 16.147051 33 H 2.151098 3.228110 2.128630 7.336011 14.520272 34 H 5.849479 4.196363 4.458591 4.074654 11.136876 35 H 7.392360 6.893780 6.575119 5.478573 10.800534 36 H 6.017953 4.873708 4.030629 2.576241 9.735527 37 H 10.051835 8.035415 8.076337 3.350232 7.729784 38 H 11.846195 9.955990 9.789003 4.091127 5.632956 39 H 13.942881 12.180177 11.882091 5.839033 3.491939 40 H 12.479341 11.273963 10.588512 4.862942 3.493083 41 H 10.062486 8.801846 8.150169 2.480942 5.648341 42 H 3.934205 3.308017 2.069228 4.966887 12.171357 43 H 4.155954 2.792347 2.085203 5.149376 12.511796 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645780 4.114390 2.695700 1.577322 0.000000 16 C 5.022963 5.027875 3.891067 2.589664 1.476503 17 C 5.728840 5.713566 4.984848 3.826590 2.448515 18 C 6.293544 5.847181 5.306366 4.376055 2.812374 19 C 5.792022 4.945246 4.520711 3.905518 2.442020 20 C 4.865548 3.897016 3.187911 2.689655 1.467348 21 C 5.470438 4.785944 2.599131 1.467190 1.586450 22 C 6.606416 6.172038 3.887732 2.619482 2.679740 23 C 8.505370 8.404722 6.089230 4.792629 4.887777 24 C 8.791762 8.376042 6.050750 4.834722 4.713088 25 C 10.189205 9.647028 7.336389 6.189852 5.938084 26 C 11.279948 10.865290 8.500161 7.333228 7.179337 27 C 12.569600 12.058054 9.711142 8.584668 8.344889 28 C 12.872851 12.166365 9.906837 8.852485 8.463224 29 C 11.938299 11.099495 8.935600 7.939739 7.447974 30 C 10.575139 9.796215 7.606883 6.570269 6.118864 31 C 14.267923 13.502814 11.268894 10.247563 9.817234 32 H 1.080241 3.137399 4.463143 4.870781 5.412411 33 H 3.151307 1.079551 2.875807 4.062014 4.425218 34 H 5.110777 5.455503 4.160090 2.758290 2.217646 35 H 7.345402 6.894331 6.352766 5.386157 3.812805 36 H 5.942350 4.881278 2.756782 2.175372 2.211875 37 H 9.280262 9.329200 7.031034 5.733476 5.866053 38 H 11.216793 10.978758 8.584386 7.387162 7.378711 39 H 13.423848 12.994156 10.615819 9.476103 9.294745 40 H 12.359429 11.379101 9.330640 8.420095 7.826720 41 H 9.896115 8.990424 6.912950 5.949647 5.389231 42 H 4.146575 2.666699 1.086073 2.177740 2.915541 43 H 3.904365 3.175880 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741272 4.074193 3.658809 2.644540 22 C 3.098163 4.146375 4.664840 4.599384 3.857610 23 C 4.748970 5.607802 6.339709 6.639383 6.124054 24 C 4.809499 5.543571 5.970540 6.148653 5.720022 25 C 6.041073 6.588708 6.823344 7.024948 6.759421 26 C 7.158745 7.707353 8.051276 8.348516 8.088241 27 C 8.344427 8.780540 8.989943 9.289334 9.132094 28 C 8.571620 8.888185 8.870582 9.091395 9.043262 29 C 7.673211 7.947924 7.781541 7.900373 7.884372 30 C 6.366693 6.747206 6.681333 6.777137 6.654806 31 C 9.926529 10.166072 10.062909 10.287597 10.314746 32 H 5.547835 6.175638 6.866456 6.523639 5.705727 33 H 5.513001 6.113602 6.001915 4.919458 3.920824 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477892 4.395126 4.393094 3.715361 2.709102 37 H 5.579820 6.384007 7.202892 7.607923 7.135643 38 H 7.262716 7.902307 8.425693 8.775906 8.434512 39 H 9.230197 9.676620 9.956850 10.306500 10.140670 40 H 8.130328 8.300243 7.946908 7.990557 8.072231 41 H 5.773885 6.113802 5.893051 5.864555 5.763677 42 H 4.309113 5.251087 5.278641 4.281502 2.974919 43 H 4.676287 5.872759 6.294032 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093780 4.721077 3.028400 2.508345 1.400614 27 C 7.279646 5.973843 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768405 2.486312 1.400061 31 C 8.829839 7.727398 6.620209 5.705432 4.229644 32 H 6.295529 7.319423 9.048562 9.453965 10.879267 33 H 5.003079 6.456268 8.792584 8.603289 9.779575 34 H 2.953566 3.063197 4.299888 4.663561 5.987673 35 H 4.923053 5.324881 6.754080 6.299618 6.963294 36 H 1.085130 2.130240 4.480261 3.914095 4.953214 37 H 4.931806 3.482820 1.080097 2.211368 2.943410 38 H 6.288247 4.840325 2.737446 2.738096 2.162744 39 H 8.220320 6.865129 5.070742 4.653156 3.404466 40 H 6.953933 6.157759 5.889766 4.632821 3.404748 41 H 4.484925 3.744541 4.035299 2.679157 2.147676 42 H 2.758850 4.154232 6.485965 6.219218 7.372966 43 H 3.082866 4.119966 6.095544 6.159753 7.451671 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912897 13.228057 13.598477 12.713155 11.340800 33 H 11.050928 12.175544 12.169830 11.034556 9.786450 34 H 6.960835 8.219527 8.620933 7.867480 6.542276 35 H 8.144870 8.962721 8.750782 7.671055 6.703804 36 H 6.255102 7.325347 7.327826 6.258793 4.971123 37 H 2.922567 4.252545 5.282359 5.303577 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613432 9.736018 9.783817 8.717422 7.449333 43 H 8.518330 9.747079 10.032130 9.150797 7.832877 31 32 33 34 35 31 C 0.000000 32 H 15.005954 0.000000 33 H 13.458584 4.166973 0.000000 34 H 10.007354 5.504137 6.080849 0.000000 35 H 9.852674 7.880561 6.996262 4.191200 0.000000 36 H 8.645958 6.865240 4.864260 3.963095 5.178131 37 H 6.621982 9.745318 9.770930 5.004970 7.557726 38 H 4.582941 11.781756 11.257402 6.905409 8.589089 39 H 2.675684 14.045635 13.147822 9.024873 9.916953 40 H 2.676306 13.175004 11.220778 8.448609 7.758231 41 H 4.595894 10.705871 8.914668 6.105229 5.945797 42 H 11.092671 5.195692 2.573310 4.785259 6.272274 43 H 11.397094 4.810913 3.530609 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591450 2.279724 0.000000 39 H 8.314096 4.705924 2.453800 0.000000 40 H 6.590619 6.321170 4.956566 4.303187 0.000000 41 H 4.194710 4.776292 4.296265 4.955353 2.475340 42 H 2.491784 7.491347 8.824397 10.690136 8.997655 43 H 3.227624 6.971425 8.519006 10.597370 9.609516 41 42 43 41 H 0.000000 42 H 6.657655 0.000000 43 H 7.235398 1.775805 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): 0.3258604 0.0643689 0.0619616 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 2863.8720847345 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 = 2863.8379367681 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000033 0.000022 -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 294. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2232 211. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 A.U. after 3 cycles NFock= 3 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 0.000001314 -0.000000353 -0.000000116 2 9 -0.000000210 -0.000001653 0.000000059 3 9 -0.000001120 0.000001134 0.000000051 4 8 0.000001079 0.000000605 -0.000000105 5 1 0.000001183 0.000000801 -0.000000119 6 7 0.000000131 0.000001984 -0.000000069 7 7 0.000000672 0.000001649 -0.000000085 8 7 0.000000328 0.000001696 -0.000000083 9 7 -0.000000016 -0.000000141 0.000000056 10 7 -0.000001009 -0.000001946 0.000000103 11 6 0.000000578 0.000001587 -0.000000049 12 6 -0.000000115 0.000002048 0.000000117 13 6 0.000000252 0.000001689 -0.000000074 14 6 0.000000437 0.000000902 -0.000000062 15 6 -0.000000217 0.000000179 0.000000063 16 6 -0.000000043 -0.000000497 -0.000000018 17 6 -0.000000545 -0.000000961 0.000000024 18 6 -0.000001166 -0.000000792 0.000000139 19 6 -0.000001596 -0.000000256 0.000000120 20 6 -0.000001117 0.000000576 0.000000117 21 6 0.000000052 0.000000588 -0.000000025 22 6 0.000000342 0.000000096 0.000000023 23 6 0.000001192 -0.000000684 -0.000000098 24 6 0.000000552 -0.000000548 -0.000000109 25 6 0.000000195 -0.000000897 -0.000000030 26 6 0.000000597 -0.000001217 -0.000000055 27 6 0.000000292 -0.000001500 -0.000000060 28 6 -0.000000433 -0.000001425 0.000000070 29 6 -0.000000857 -0.000001102 0.000000116 30 6 -0.000000527 -0.000000809 0.000000075 31 6 -0.000000731 -0.000001733 0.000000049 32 1 0.000000995 0.000001472 -0.000000121 33 1 -0.000000639 0.000002336 0.000000042 34 1 0.000000596 -0.000000651 -0.000000043 35 1 -0.000001632 -0.000001354 0.000000162 36 1 -0.000000382 0.000000926 0.000000044 37 1 0.000001663 -0.000001057 -0.000000151 38 1 0.000001202 -0.000001276 -0.000000118 39 1 0.000000650 -0.000001774 -0.000000074 40 1 -0.000001437 -0.000001032 0.000000159 41 1 -0.000000886 -0.000000548 0.000000117 42 1 -0.000000294 0.000001901 0.000000027 43 1 0.000000670 0.000002039 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 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 0.000000373 RMS 0.000000088 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= 2.46D-11 DEPred=-6.59D-11 R=-3.73D-01 Trust test=-3.73D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.75164239D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52908 0.47092 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 3.29234 0.00000 0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 0.00000 0.00000 3.23937 R3 2.53830 -0.00000 -0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 -0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53258 -0.00000 -0.00000 0.00000 0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.842076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726911 5.241237 7.313451 2 9 0 -1.081510 8.017136 3.886860 3 9 0 3.942200 9.708337 4.065592 4 8 0 3.113886 5.632788 4.849603 5 1 0 3.282241 5.418406 3.910343 6 7 0 5.206618 7.486695 0.927455 7 7 0 4.349711 6.049034 2.434266 8 7 0 4.957419 7.084191 3.062063 9 7 0 2.067088 7.504724 8.473853 10 7 0 -0.540229 9.410977 15.374001 11 6 0 4.523260 6.339412 1.157391 12 6 0 5.457263 7.928555 2.149213 13 6 0 4.960818 7.154180 4.513313 14 6 0 3.562567 6.916594 5.053943 15 6 0 2.450188 8.030536 4.955512 16 6 0 1.092324 7.559607 4.617148 17 6 0 0.152952 8.435548 4.211270 18 6 0 0.395483 9.854140 4.353762 19 6 0 1.685182 10.264583 4.333210 20 6 0 2.693336 9.394637 4.472585 21 6 0 3.119358 7.537994 6.306969 22 6 0 2.338079 6.871801 7.369177 23 6 0 1.066682 5.465538 8.879422 24 6 0 1.345879 6.720258 9.346062 25 6 0 0.942436 7.281844 10.649992 26 6 0 0.409227 6.470518 11.659525 27 6 0 0.024156 7.012958 12.874869 28 6 0 0.174692 8.386434 13.099335 29 6 0 0.712917 9.206860 12.101892 30 6 0 1.092379 8.653133 10.889266 31 6 0 -0.220598 8.953023 14.357336 32 1 0 4.143935 5.700320 0.373430 33 1 0 5.982954 8.833422 2.414348 34 1 0 0.856075 6.508035 4.713136 35 1 0 -0.443316 10.491814 4.628060 36 1 0 3.765198 8.310284 6.711896 37 1 0 0.508573 4.673564 9.356814 38 1 0 0.300982 5.402533 11.506841 39 1 0 -0.386393 6.377548 13.651134 40 1 0 0.830161 10.270071 12.277936 41 1 0 1.509555 9.282286 10.112292 42 1 0 5.360576 8.120280 4.807254 43 1 0 5.603785 6.364163 4.909181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228228 0.000000 3 F 5.950720 5.303751 0.000000 4 O 2.854392 4.920706 4.232125 0.000000 5 H 3.745876 5.079004 4.343174 0.978015 0.000000 6 N 7.611267 6.969935 4.047512 4.816612 4.108365 7 N 5.598040 5.956645 4.027132 2.744882 1.927689 8 N 5.648624 6.165983 2.987287 2.949659 2.510107 9 N 2.566248 5.587195 5.273018 4.211308 5.162843 10 N 9.354097 11.584049 12.168020 11.763937 12.726640 11 C 6.850009 6.455866 4.488310 4.014734 3.157075 12 C 6.914228 6.766300 3.022507 4.249008 3.759408 13 C 4.685966 6.135705 2.785992 2.416379 2.488796 14 C 3.358843 4.913322 2.985765 1.375219 1.905511 15 C 3.723331 3.689863 2.415176 2.490163 2.933925 16 C 3.612145 2.338420 3.611516 2.802389 3.143256 17 C 4.722763 1.343208 3.999952 4.126749 4.357310 18 C 5.640154 2.402934 3.561391 5.045334 5.310907 19 C 5.841025 3.592329 2.339906 4.874565 5.120044 20 C 5.123985 4.060794 1.350449 3.804013 4.058736 21 C 2.868276 4.871735 3.226644 2.398698 3.203592 22 C 1.742231 5.013175 4.640347 2.912950 3.868764 23 C 1.714200 6.004254 7.031565 4.523103 5.440834 24 C 2.542478 6.113673 6.599459 4.952431 5.915349 25 C 3.988983 7.097674 7.631564 6.409297 7.373599 26 C 4.704868 8.064034 8.979598 7.375093 8.331325 27 C 6.080111 9.111267 10.010969 8.709546 9.670597 28 C 6.765952 9.305060 9.876743 9.180387 10.144143 29 C 6.299486 8.492477 8.675359 8.434117 9.383778 30 C 4.982983 7.359618 7.469770 7.048865 7.997771 31 C 8.196735 10.547414 11.127416 10.608474 11.571650 32 H 7.363196 6.709478 5.453160 4.593658 3.651266 33 H 7.417473 7.262319 2.767085 4.940251 4.603714 34 H 3.020723 2.591208 4.492818 2.425364 2.778138 35 H 6.284089 2.660959 4.490318 6.026019 6.335169 36 H 3.733032 5.617592 2.998134 3.325857 4.055232 37 H 2.445799 6.605168 8.070673 5.293648 6.157278 38 H 4.432134 8.173833 9.336520 7.230785 8.160573 39 H 6.776687 9.925346 11.032383 9.501240 10.452839 40 H 7.123163 8.896087 8.800166 9.049857 9.978375 41 H 4.920450 6.860775 6.531605 6.602167 7.519053 42 H 5.270050 6.508320 2.254723 3.352167 3.524776 43 H 4.698045 6.962085 3.828316 2.595777 2.698462 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173439 6.618611 6.149661 0.000000 10 N 15.666263 14.235551 13.682905 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805213 15.400826 12 C 1.323162 2.200120 1.340183 7.188462 14.596660 13 C 3.609621 2.432537 1.452941 4.917564 12.381809 14 C 4.478373 2.869662 2.437475 3.778643 11.382376 15 C 4.911101 3.727093 3.281299 3.577984 10.926716 16 C 5.526895 4.202068 4.193241 3.978360 11.036425 17 C 6.101090 5.144509 5.121498 4.764448 11.226689 18 C 6.363285 5.813710 5.491117 5.028834 11.068768 19 C 5.631727 5.336343 4.736903 4.990751 11.295139 20 C 4.746027 4.253397 3.528995 4.469240 11.370888 21 C 5.770481 4.327655 3.756836 2.409101 9.955487 22 C 7.078304 5.392305 5.045521 1.301667 8.877459 23 C 9.190100 7.256637 7.183282 2.307288 7.767123 24 C 9.293313 7.566139 7.257018 1.377054 6.865379 25 C 10.618518 8.979281 8.586956 2.459695 5.389598 26 C 11.799360 10.040441 9.745716 3.737190 4.831677 27 C 13.031617 11.342212 10.983320 4.876920 3.509229 28 C 13.201685 11.689222 11.194514 5.074806 2.595170 29 C 12.166361 10.800978 10.209800 4.230095 3.509806 30 C 10.840905 9.427543 8.869342 2.846598 4.832451 31 C 14.559069 13.095055 12.565333 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147059 33 H 2.151098 3.228110 2.128630 7.336011 14.520265 34 H 5.849476 4.196358 4.458589 4.074670 11.136911 35 H 7.392359 6.893776 6.575118 5.478592 10.800595 36 H 6.017952 4.873707 4.030629 2.576237 9.735517 37 H 10.051837 8.035417 8.076338 3.350232 7.729787 38 H 11.846198 9.955992 9.789007 4.091131 5.632956 39 H 13.942883 12.180177 11.882091 5.839035 3.491938 40 H 12.479342 11.273962 10.588503 4.862939 3.493083 41 H 10.062488 8.801846 8.150161 2.480937 5.648341 42 H 3.934205 3.308017 2.069228 4.966882 12.171341 43 H 4.155954 2.792348 2.085203 5.149368 12.511773 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481023 2.536746 0.000000 14 C 4.054527 3.612671 1.517839 0.000000 15 C 4.645778 4.114391 2.695701 1.577322 0.000000 16 C 5.022960 5.027874 3.891067 2.589664 1.476503 17 C 5.728835 5.713565 4.984848 3.826590 2.448515 18 C 6.293540 5.847181 5.306366 4.376055 2.812374 19 C 5.792019 4.945247 4.520712 3.905517 2.442019 20 C 4.865546 3.897017 3.187911 2.689654 1.467348 21 C 5.470438 4.785945 2.599132 1.467190 1.586449 22 C 6.606417 6.172039 3.887732 2.619482 2.679741 23 C 8.505372 8.404723 6.089230 4.792630 4.887778 24 C 8.791764 8.376042 6.050746 4.834722 4.713094 25 C 10.189208 9.647027 7.336383 6.189851 5.938093 26 C 11.279950 10.865292 8.500160 7.333229 7.179343 27 C 12.569602 12.058054 9.711137 8.584668 8.344897 28 C 12.872854 12.166362 9.906827 8.852484 8.463238 29 C 11.938303 11.099490 8.935585 7.939736 7.447992 30 C 10.575143 9.796211 7.606869 6.570266 6.118881 31 C 14.267926 13.502811 11.268882 10.247561 9.817249 32 H 1.080241 3.137399 4.463143 4.870781 5.412409 33 H 3.151307 1.079551 2.875808 4.062015 4.425221 34 H 5.110773 5.455502 4.160090 2.758291 2.217646 35 H 7.345398 6.894332 6.352766 5.386156 3.812805 36 H 5.942350 4.881278 2.756782 2.175371 2.211875 37 H 9.280264 9.329202 7.031034 5.733477 5.866054 38 H 11.216795 10.978762 8.584391 7.387165 7.378712 39 H 13.423850 12.994157 10.615818 9.476104 9.294751 40 H 12.359433 11.379094 9.330620 8.420091 7.826742 41 H 9.896120 8.990418 6.912931 5.949643 5.389253 42 H 4.146575 2.666699 1.086073 2.177740 2.915543 43 H 3.904366 3.175879 1.092815 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639096 3.741273 4.074193 3.658808 2.644539 22 C 3.098168 4.146379 4.664843 4.599385 3.857610 23 C 4.748975 5.607808 6.339711 6.639384 6.124054 24 C 4.809513 5.543589 5.970555 6.148662 5.720028 25 C 6.041094 6.588737 6.823370 7.024965 6.759431 26 C 7.158757 7.707368 8.051290 8.348525 8.088246 27 C 8.344445 8.780564 8.989965 9.289349 9.132102 28 C 8.571650 8.888228 8.870624 9.091423 9.043277 29 C 7.673251 7.947981 7.781597 7.900410 7.884392 30 C 6.366731 6.747259 6.681384 6.777171 6.654824 31 C 9.926562 10.166120 10.062955 10.287628 10.314763 32 H 5.547831 6.175631 6.866451 6.523636 5.705724 33 H 5.513003 6.113604 6.001919 4.919462 3.920828 34 H 1.082050 2.112240 3.396721 3.865671 3.430141 35 H 3.310007 2.181166 1.088784 2.160804 3.326644 36 H 3.477893 4.395127 4.393093 3.715360 2.709100 37 H 5.579824 6.384012 7.202894 7.607923 7.135644 38 H 7.262717 7.902306 8.425691 8.775905 8.434513 39 H 9.230209 9.676636 9.956864 10.306511 10.140676 40 H 8.130376 8.300313 7.946979 7.990604 8.072255 41 H 5.773934 6.113870 5.893119 5.864601 5.763702 42 H 4.309114 5.251088 5.278643 4.281504 2.974921 43 H 4.676286 5.872758 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508346 1.400614 27 C 7.279646 5.973844 4.409644 3.779564 2.421903 28 C 7.451654 6.309443 5.209121 4.270233 2.794429 29 C 6.492858 5.521978 4.950449 3.765426 2.422061 30 C 5.133189 4.137142 3.768407 2.486313 1.400061 31 C 8.829837 7.727398 6.620210 5.705433 4.229644 32 H 6.295529 7.319423 9.048564 9.453968 10.879271 33 H 5.003081 6.456269 8.792586 8.603289 9.779573 34 H 2.953569 3.063204 4.299895 4.663577 5.987696 35 H 4.923052 5.324883 6.754083 6.299635 6.963324 36 H 1.085130 2.130240 4.480261 3.914092 4.953208 37 H 4.931806 3.482820 1.080097 2.211368 2.943411 38 H 6.288251 4.840328 2.737443 2.738097 2.162744 39 H 8.220321 6.865130 5.070741 4.653156 3.404466 40 H 6.953928 6.157757 5.889768 4.632821 3.404748 41 H 4.484920 3.744539 4.035302 2.679158 2.147676 42 H 2.758851 4.154231 6.485964 6.219214 7.372959 43 H 3.082866 4.119965 6.095544 6.159747 7.451659 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454163 3.720397 32 H 11.912900 13.228060 13.598484 12.713163 11.340807 33 H 11.050930 12.175544 12.169826 11.034548 9.786443 34 H 6.960848 8.219546 8.620964 7.867520 6.542314 35 H 8.144886 8.962748 8.750833 7.671124 6.703866 36 H 6.255103 7.325345 7.327818 6.258779 4.971109 37 H 2.922565 4.252545 5.282362 5.303582 4.304208 38 H 1.084260 2.131103 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613430 9.736013 9.783805 8.717403 7.449316 43 H 8.518327 9.747070 10.032111 9.150771 7.832853 31 32 33 34 35 31 C 0.000000 32 H 15.005961 0.000000 33 H 13.458578 4.166973 0.000000 34 H 10.007387 5.504132 6.080850 0.000000 35 H 9.852731 7.880556 6.996266 4.191200 0.000000 36 H 8.645949 6.865239 4.864261 3.963097 5.178131 37 H 6.621985 9.745320 9.770931 5.004976 7.557728 38 H 4.582941 11.781757 11.257408 6.905410 8.589086 39 H 2.675684 14.045637 13.147823 9.024886 9.916970 40 H 2.676306 13.175014 11.220767 8.448656 7.758320 41 H 4.595894 10.705880 8.914658 6.105276 5.945879 42 H 11.092657 5.195692 2.573310 4.785260 6.272276 43 H 11.397073 4.810913 3.530609 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591457 2.279716 0.000000 39 H 8.314096 4.705922 2.453799 0.000000 40 H 6.590600 6.321176 4.956566 4.303187 0.000000 41 H 4.194688 4.776298 4.296265 4.955353 2.475340 42 H 2.491785 7.491346 8.824404 10.690134 8.997630 43 H 3.227626 6.971424 8.519012 10.597365 9.609482 41 42 43 41 H 0.000000 42 H 6.657631 0.000000 43 H 7.235367 1.775805 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): 0.3258595 0.0643688 0.0619615 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 2863.8714391582 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 = 2863.8372912073 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000003 -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 3.33D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3261 344. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001329 -0.000000148 -0.000000086 2 9 -0.000000269 -0.000001649 0.000000039 3 9 -0.000001390 0.000001132 0.000000178 4 8 0.000001175 0.000000639 -0.000000183 5 1 0.000001221 0.000000851 0.000000012 6 7 0.000000011 0.000002115 0.000000033 7 7 0.000000818 0.000001306 -0.000000064 8 7 0.000000218 0.000001785 -0.000000097 9 7 0.000000147 -0.000000018 -0.000000105 10 7 -0.000001060 -0.000001904 0.000000089 11 6 0.000000751 0.000001728 0.000000052 12 6 -0.000000143 0.000002020 -0.000000198 13 6 0.000000232 0.000001733 -0.000000016 14 6 0.000000102 0.000000661 -0.000000053 15 6 -0.000000124 0.000000606 -0.000000107 16 6 0.000000063 -0.000000422 0.000000046 17 6 -0.000000510 -0.000001180 0.000000101 18 6 -0.000001384 -0.000000869 0.000000129 19 6 -0.000001244 0.000000052 0.000000133 20 6 -0.000000955 0.000000125 0.000000040 21 6 0.000000018 0.000000571 0.000000034 22 6 0.000000521 -0.000000045 -0.000000154 23 6 0.000001311 -0.000000782 -0.000000148 24 6 0.000000301 -0.000000730 0.000000121 25 6 0.000000211 -0.000000805 0.000000001 26 6 0.000000723 -0.000001276 -0.000000063 27 6 0.000000360 -0.000001491 0.000000069 28 6 -0.000000457 -0.000001470 -0.000000011 29 6 -0.000000927 -0.000001017 0.000000056 30 6 -0.000000629 -0.000000842 0.000000033 31 6 -0.000000673 -0.000001786 0.000000154 32 1 0.000001009 0.000001454 -0.000000078 33 1 -0.000000719 0.000002373 0.000000089 34 1 0.000000599 -0.000000593 -0.000000057 35 1 -0.000001672 -0.000001319 0.000000162 36 1 -0.000000446 0.000000857 0.000000034 37 1 0.000001619 -0.000001018 -0.000000152 38 1 0.000001291 -0.000001280 -0.000000093 39 1 0.000000746 -0.000001771 -0.000000055 40 1 -0.000001557 -0.000001020 0.000000119 41 1 -0.000000990 -0.000000515 0.000000060 42 1 -0.000000322 0.000001916 0.000000008 43 1 0.000000695 0.000002026 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 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 0.000000359 RMS 0.000000088 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= 1.96D-11 DEPred=-1.84D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.85968799D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41582 0.58418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 -0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 0.00000 -0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 -0.00000 -0.00000 -0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 -0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -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 -3.14021 0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 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 -3.13890 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 0.000184 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.804914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726970 5.241211 7.313471 2 9 0 -1.081510 8.017161 3.886941 3 9 0 3.942216 9.708323 4.065589 4 8 0 3.113887 5.632778 4.849597 5 1 0 3.282216 5.418411 3.910328 6 7 0 5.206605 7.486702 0.927435 7 7 0 4.349646 6.049064 2.434238 8 7 0 4.957403 7.084189 3.062041 9 7 0 2.067113 7.504713 8.473856 10 7 0 -0.540324 9.411008 15.373949 11 6 0 4.523198 6.339447 1.157365 12 6 0 5.457279 7.928539 2.149196 13 6 0 4.960824 7.154162 4.513292 14 6 0 3.562578 6.916580 5.053939 15 6 0 2.450207 8.030532 4.955532 16 6 0 1.092333 7.559614 4.617190 17 6 0 0.152961 8.435562 4.211329 18 6 0 0.395506 9.854153 4.353819 19 6 0 1.685207 10.264586 4.333246 20 6 0 2.693357 9.394632 4.472603 21 6 0 3.119393 7.537976 6.306975 22 6 0 2.338118 6.871783 7.369187 23 6 0 1.066732 5.465518 8.879439 24 6 0 1.345909 6.720246 9.346067 25 6 0 0.942444 7.281840 10.649987 26 6 0 0.409254 6.470514 11.659530 27 6 0 0.024157 7.012963 12.874863 28 6 0 0.174650 8.386447 13.099307 29 6 0 0.712858 9.206873 12.101854 30 6 0 1.092345 8.653138 10.889240 31 6 0 -0.220668 8.953045 14.357296 32 1 0 4.143837 5.700380 0.373400 33 1 0 5.983012 8.833380 2.414336 34 1 0 0.856078 6.508044 4.713182 35 1 0 -0.443284 10.491833 4.628131 36 1 0 3.765244 8.310258 6.711899 37 1 0 0.508628 4.673543 9.356833 38 1 0 0.301042 5.402524 11.506862 39 1 0 -0.386379 6.377553 13.651134 40 1 0 0.830069 10.270090 12.277882 41 1 0 1.509507 9.282290 10.112259 42 1 0 5.360592 8.120256 4.807236 43 1 0 5.603790 6.364136 4.909142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228247 0.000000 3 F 5.950727 5.303751 0.000000 4 O 2.854390 4.920706 4.232123 0.000000 5 H 3.745874 5.078991 4.343162 0.978015 0.000000 6 N 7.611278 6.969968 4.047504 4.816623 4.108377 7 N 5.598033 5.956610 4.027093 2.744877 1.927686 8 N 5.648622 6.165985 2.987272 2.949661 2.510112 9 N 2.566249 5.587148 5.273019 4.211310 5.162840 10 N 9.354096 11.583913 12.168014 11.763939 12.726635 11 C 6.850012 6.455855 4.488277 4.014737 3.157080 12 C 6.914238 6.766342 3.022517 4.249020 3.759420 13 C 4.685957 6.135705 2.785989 2.416378 2.488800 14 C 3.358840 4.913321 2.985765 1.375218 1.905508 15 C 3.723340 3.689864 2.415175 2.490164 2.933917 16 C 3.612158 2.338420 3.611516 2.802390 3.143246 17 C 4.722782 1.343208 3.999952 4.126750 4.357297 18 C 5.640175 2.402934 3.561390 5.045334 5.310893 19 C 5.841043 3.592329 2.339906 4.874565 5.120030 20 C 5.123997 4.060795 1.350449 3.804013 4.058724 21 C 2.868275 4.871732 3.226648 2.398700 3.203590 22 C 1.742231 5.013161 4.640351 2.912951 3.868762 23 C 1.714200 6.004237 7.031569 4.523101 5.440831 24 C 2.542478 6.113625 6.599461 4.952432 5.915346 25 C 3.988983 7.097597 7.631563 6.409298 7.373595 26 C 4.704868 8.063971 8.979598 7.375095 8.331324 27 C 6.080111 9.111183 10.010967 8.709548 9.670595 28 C 6.765952 9.304945 9.876740 9.180388 10.144138 29 C 6.299485 8.492348 8.675354 8.434117 9.383770 30 C 4.982982 7.359505 7.469766 7.048865 7.997763 31 C 8.196735 10.547287 11.127412 10.608476 11.571645 32 H 7.363197 6.709448 5.453119 4.593659 3.651268 33 H 7.417486 7.262386 2.767130 4.940266 4.603728 34 H 3.020732 2.591208 4.492818 2.425366 2.778132 35 H 6.284114 2.660958 4.490318 6.026021 6.335156 36 H 3.733028 5.617590 2.998144 3.325858 4.055231 37 H 2.445799 6.605153 8.070676 5.293646 6.157275 38 H 4.432135 8.173798 9.336520 7.230788 8.160575 39 H 6.776687 9.925271 11.032382 9.501243 10.452839 40 H 7.123161 8.895938 8.800160 9.049857 9.978366 41 H 4.920449 6.860649 6.531600 6.602165 7.519043 42 H 5.270040 6.508322 2.254725 3.352167 3.524778 43 H 4.698031 6.962085 3.828315 2.595775 2.698469 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173446 6.618599 6.149664 0.000000 10 N 15.666267 14.235539 13.682915 7.618659 0.000000 11 C 1.355031 1.320927 2.090685 7.805206 15.400812 12 C 1.323162 2.200120 1.340183 7.188476 14.596679 13 C 3.609621 2.432538 1.452941 4.917572 12.381835 14 C 4.478381 2.869650 2.437476 3.778644 11.382380 15 C 4.911114 3.727064 3.281296 3.577968 10.926683 16 C 5.526920 4.202039 4.193243 3.978327 11.036353 17 C 6.101116 5.144472 5.121497 4.764409 11.226585 18 C 6.363301 5.813666 5.491111 5.028802 11.068669 19 C 5.631734 5.336299 4.736893 4.990732 11.295075 20 C 4.746033 4.253357 3.528985 4.469229 11.370853 21 C 5.770489 4.327641 3.756835 2.409102 9.955490 22 C 7.078313 5.392294 5.045521 1.301667 8.877460 23 C 9.190109 7.256629 7.183282 2.307288 7.767122 24 C 9.293321 7.566129 7.257020 1.377054 6.865379 25 C 10.618525 8.979270 8.586961 2.459695 5.389598 26 C 11.799368 10.040434 9.745721 3.737189 4.831678 27 C 13.031624 11.342204 10.983327 4.876920 3.509229 28 C 13.201689 11.689211 11.194522 5.074807 2.595170 29 C 12.166363 10.800962 10.209808 4.230097 3.509806 30 C 10.840908 9.427527 8.869348 2.846600 4.832451 31 C 14.559073 13.095044 12.565342 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554869 16.147030 33 H 2.151098 3.228110 2.128630 7.336035 14.520301 34 H 5.849507 4.196339 4.458596 4.074632 11.136835 35 H 7.392375 6.893732 6.575112 5.478557 10.800472 36 H 6.017956 4.873695 4.030627 2.576246 9.735536 37 H 10.051846 8.035409 8.076338 3.350232 7.729784 38 H 11.846208 9.955989 9.789010 4.091129 5.632956 39 H 13.942891 12.180172 11.882098 5.839034 3.491939 40 H 12.479342 11.273944 10.588512 4.862942 3.493083 41 H 10.062488 8.801826 8.150167 2.480940 5.648341 42 H 3.934204 3.308015 2.069228 4.966890 12.171370 43 H 4.155948 2.792364 2.085204 5.149387 12.511824 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536745 0.000000 14 C 4.054524 3.612684 1.517839 0.000000 15 C 4.645765 4.114415 2.695699 1.577322 0.000000 16 C 5.022951 5.027908 3.891067 2.589663 1.476503 17 C 5.728819 5.713603 4.984848 3.826589 2.448515 18 C 6.293514 5.847213 5.306365 4.376055 2.812374 19 C 5.791988 4.945272 4.520709 3.905517 2.442020 20 C 4.865519 3.897039 3.187909 2.689654 1.467348 21 C 5.470432 4.785957 2.599131 1.467190 1.586449 22 C 6.606413 6.172051 3.887732 2.619482 2.679738 23 C 8.505371 8.404734 6.089229 4.792627 4.887776 24 C 8.791759 8.376055 6.050753 4.834722 4.713081 25 C 10.189199 9.647042 7.336396 6.189853 5.938073 26 C 11.279946 10.865305 8.500170 7.333230 7.179327 27 C 12.569596 12.058069 9.711152 8.584670 8.344877 28 C 12.872842 12.166380 9.906848 8.852487 8.463209 29 C 11.938286 11.099508 8.935609 7.939739 7.447958 30 C 10.575127 9.796228 7.606890 6.570269 6.118850 31 C 14.267913 13.502829 11.268906 10.247565 9.817218 32 H 1.080241 3.137399 4.463143 4.870775 5.412386 33 H 3.151307 1.079551 2.875805 4.062035 4.425263 34 H 5.110775 5.455537 4.160091 2.758289 2.217646 35 H 7.345371 6.894363 6.352764 5.386157 3.812806 36 H 5.942343 4.881286 2.756781 2.175372 2.211876 37 H 9.280264 9.329212 7.031032 5.733474 5.866052 38 H 11.216797 10.978773 8.584395 7.387165 7.378704 39 H 13.423847 12.994172 10.615831 9.476106 9.294733 40 H 12.359412 11.379114 9.330649 8.420095 7.826703 41 H 9.896099 8.990435 6.912955 5.949646 5.389216 42 H 4.146573 2.666699 1.086073 2.177740 2.915541 43 H 3.904372 3.175866 1.092815 2.119600 3.567087 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412434 1.446213 0.000000 19 C 2.783701 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639093 3.741271 4.074194 3.658811 2.644541 22 C 3.098157 4.146369 4.664839 4.599385 3.857611 23 C 4.748964 5.607797 6.339708 6.639385 6.124055 24 C 4.809482 5.543552 5.970527 6.148646 5.720019 25 C 6.041048 6.588678 6.823319 7.024934 6.759413 26 C 7.158721 7.707321 8.051250 8.348502 8.088233 27 C 8.344398 8.780501 8.989909 9.289314 9.132084 28 C 8.571587 8.888140 8.870542 9.091371 9.043249 29 C 7.673178 7.947880 7.781500 7.900348 7.884359 30 C 6.366663 6.747168 6.681299 6.777117 6.654795 31 C 9.926493 10.166023 10.062863 10.287569 10.314732 32 H 5.547809 6.175598 6.866407 6.523588 5.705685 33 H 5.513056 6.113668 6.001983 4.919521 3.920879 34 H 1.082050 2.112240 3.396721 3.865671 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395126 4.393096 3.715366 2.709106 37 H 5.579815 6.384004 7.202894 7.607926 7.135645 38 H 7.262696 7.902281 8.425673 8.775895 8.434507 39 H 9.230168 9.676580 9.956815 10.306481 10.140660 40 H 8.130293 8.300195 7.946863 7.990528 8.072215 41 H 5.773857 6.113766 5.893018 5.864535 5.763666 42 H 4.309114 5.251089 5.278642 4.281503 2.974921 43 H 4.676286 5.872758 6.294031 5.558818 4.224345 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612480 2.217092 1.367488 0.000000 25 C 4.864819 3.588830 2.539551 1.475933 0.000000 26 C 6.093781 4.721078 3.028399 2.508345 1.400614 27 C 7.279647 5.973844 4.409644 3.779564 2.421903 28 C 7.451657 6.309443 5.209120 4.270232 2.794429 29 C 6.492861 5.521979 4.950447 3.765426 2.422061 30 C 5.133192 4.137143 3.768406 2.486312 1.400060 31 C 8.829840 7.727399 6.620208 5.705433 4.229644 32 H 6.295519 7.319415 9.048559 9.453956 10.879254 33 H 5.003102 6.456289 8.792603 8.603311 9.779599 34 H 2.953562 3.063187 4.299876 4.663539 5.987644 35 H 4.923054 5.324880 6.754081 6.299604 6.963265 36 H 1.085130 2.130241 4.480261 3.914098 4.953219 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288250 4.840326 2.737445 2.738096 2.162744 39 H 8.220322 6.865130 5.070742 4.653156 3.404466 40 H 6.953933 6.157758 5.889766 4.632821 3.404748 41 H 4.484924 3.744540 4.035300 2.679157 2.147676 42 H 2.758847 4.154230 6.485962 6.219220 7.372971 43 H 3.082867 4.119969 6.095545 6.159763 7.451686 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425921 1.399171 0.000000 30 C 2.413256 2.788170 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435216 2.454163 3.720397 32 H 11.912890 13.228046 13.598460 12.713132 11.340779 33 H 11.050952 12.175569 12.169857 11.034583 9.786476 34 H 6.960805 8.219493 8.620896 7.867444 6.542243 35 H 8.144839 8.962680 8.750733 7.671006 6.703764 36 H 6.255108 7.325355 7.327834 6.258801 4.971130 37 H 2.922566 4.252544 5.282359 5.303578 4.304204 38 H 1.084260 2.131104 3.384620 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408043 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613439 9.736027 9.783828 8.717432 7.449340 43 H 8.518348 9.747101 10.032154 9.150818 7.832895 31 32 33 34 35 31 C 0.000000 32 H 15.005934 0.000000 33 H 13.458613 4.166973 0.000000 34 H 10.007315 5.504124 6.080899 0.000000 35 H 9.852618 7.880510 6.996330 4.191200 0.000000 36 H 8.645968 6.865228 4.864278 3.963091 5.178134 37 H 6.621981 9.745317 9.770947 5.004959 7.557729 38 H 4.582941 11.781756 11.257424 6.905384 8.589065 39 H 2.675683 14.045627 13.147847 9.024839 9.916911 40 H 2.676307 13.174976 11.220807 8.448572 7.758176 41 H 4.595894 10.705846 8.914695 6.105198 5.945759 42 H 11.092684 5.195689 2.573310 4.785260 6.272275 43 H 11.397121 4.810924 3.530585 4.753933 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591456 2.279721 0.000000 39 H 8.314103 4.705923 2.453799 0.000000 40 H 6.590627 6.321170 4.956566 4.303186 0.000000 41 H 4.194716 4.776293 4.296265 4.955353 2.475340 42 H 2.491782 7.491343 8.824404 10.690146 8.997665 43 H 3.227627 6.971423 8.519023 10.597393 9.609538 41 42 43 41 H 0.000000 42 H 6.657660 0.000000 43 H 7.235413 1.775806 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): 0.3258616 0.0643691 0.0619616 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 2863.8730042407 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 = 2863.8388562520 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= 0.000038 -0.000017 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 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3152 488. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001400 -0.000000186 -0.000000083 2 9 -0.000000344 -0.000001678 0.000000011 3 9 -0.000001113 0.000001149 0.000000107 4 8 0.000000917 0.000000633 0.000000010 5 1 0.000001195 0.000000655 -0.000000297 6 7 -0.000000059 0.000001882 -0.000000003 7 7 0.000000981 0.000001469 -0.000000142 8 7 0.000000472 0.000001797 0.000000181 9 7 0.000000057 -0.000000176 -0.000000056 10 7 -0.000000903 -0.000002043 0.000000075 11 6 0.000000720 0.000001592 -0.000000314 12 6 -0.000000456 0.000002211 0.000000073 13 6 0.000000166 0.000001634 0.000000027 14 6 0.000000678 0.000001316 0.000000021 15 6 -0.000000629 -0.000000047 0.000000047 16 6 0.000000107 -0.000000573 0.000000005 17 6 -0.000000319 -0.000000788 0.000000028 18 6 -0.000001382 -0.000000924 0.000000104 19 6 -0.000001585 -0.000000173 0.000000203 20 6 -0.000000928 0.000000528 0.000000063 21 6 0.000000028 0.000000450 0.000000146 22 6 0.000000346 0.000000150 -0.000000162 23 6 0.000000991 -0.000000713 -0.000000099 24 6 0.000000602 -0.000000586 -0.000000067 25 6 0.000000153 -0.000000962 0.000000024 26 6 0.000000561 -0.000001211 0.000000015 27 6 0.000000404 -0.000001597 -0.000000144 28 6 -0.000000375 -0.000001426 0.000000070 29 6 -0.000000898 -0.000001127 0.000000063 30 6 -0.000000565 -0.000000679 0.000000095 31 6 -0.000000848 -0.000001573 0.000000096 32 1 0.000001091 0.000001434 -0.000000123 33 1 -0.000000729 0.000002370 0.000000012 34 1 0.000000598 -0.000000577 -0.000000064 35 1 -0.000001584 -0.000001321 0.000000166 36 1 -0.000000374 0.000000938 -0.000000033 37 1 0.000001662 -0.000001091 -0.000000124 38 1 0.000001240 -0.000001286 -0.000000102 39 1 0.000000704 -0.000001803 -0.000000032 40 1 -0.000001450 -0.000001014 0.000000146 41 1 -0.000000932 -0.000000533 0.000000097 42 1 -0.000000268 0.000001861 0.000000016 43 1 0.000000666 0.000002019 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 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 0.000000278 RMS 0.000000078 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= 2.73D-12 DEPred=-3.80D-11 R=-7.17D-02 Trust test=-7.17D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.09302452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70570 0.29430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 -0.00000 -0.00000 3.29234 R2 3.23937 0.00000 0.00000 0.00000 0.00000 3.23937 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53830 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59879 0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50041 0.00000 0.00000 0.00000 0.00000 2.50041 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53258 0.00000 0.00000 0.00000 0.00000 2.53258 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00162 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 -3.13890 -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 0.000028 0.000004 NO Predicted change in Energy=-3.528871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241225 7.313457 2 9 0 -1.081508 8.017178 3.886906 3 9 0 3.942221 9.708333 4.065601 4 8 0 3.113877 5.632785 4.849594 5 1 0 3.282231 5.418405 3.910333 6 7 0 5.206595 7.486690 0.927442 7 7 0 4.349702 6.049023 2.434256 8 7 0 4.957412 7.084179 3.062051 9 7 0 2.067099 7.504718 8.473852 10 7 0 -0.540278 9.410987 15.373974 11 6 0 4.523242 6.339404 1.157380 12 6 0 5.457248 7.928548 2.149200 13 6 0 4.960820 7.154165 4.513301 14 6 0 3.562571 6.916586 5.053939 15 6 0 2.450201 8.030540 4.955523 16 6 0 1.092330 7.559625 4.617170 17 6 0 0.152962 8.435576 4.211305 18 6 0 0.395507 9.854166 4.353803 19 6 0 1.685209 10.264597 4.333242 20 6 0 2.693357 9.394641 4.472602 21 6 0 3.119377 7.537982 6.306972 22 6 0 2.338096 6.871791 7.369179 23 6 0 1.066700 5.465529 8.879426 24 6 0 1.345890 6.720252 9.346061 25 6 0 0.942437 7.281841 10.649987 26 6 0 0.409267 6.470509 11.659535 27 6 0 0.024184 7.012952 12.874874 28 6 0 0.174669 8.386438 13.099319 29 6 0 0.712856 9.206870 12.101860 30 6 0 1.092330 8.653140 10.889240 31 6 0 -0.220635 8.953030 14.357314 32 1 0 4.143912 5.700314 0.373420 33 1 0 5.982939 8.833414 2.414334 34 1 0 0.856073 6.508054 4.713153 35 1 0 -0.443284 10.491846 4.628112 36 1 0 3.765227 8.310264 6.711898 37 1 0 0.508591 4.673556 9.356819 38 1 0 0.301064 5.402518 11.506867 39 1 0 -0.386335 6.377538 13.651151 40 1 0 0.830060 10.270088 12.277888 41 1 0 1.509477 9.282296 10.112254 42 1 0 5.360586 8.120260 4.807242 43 1 0 5.603784 6.364142 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745877 5.079014 4.343176 0.978015 0.000000 6 N 7.611264 6.969941 4.047515 4.816607 4.108360 7 N 5.598040 5.956666 4.027143 2.744882 1.927687 8 N 5.648621 6.165990 2.987291 2.949657 2.510104 9 N 2.566248 5.587166 5.273015 4.211309 5.162844 10 N 9.354096 11.583971 12.168012 11.763938 12.726640 11 C 6.850008 6.455885 4.488319 4.014731 3.157071 12 C 6.914224 6.766299 3.022504 4.249004 3.759402 13 C 4.685961 6.135706 2.785993 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905511 15 C 3.723338 3.689863 2.415175 2.490163 2.933930 16 C 3.612156 2.338420 3.611516 2.802390 3.143264 17 C 4.722776 1.343208 3.999952 4.126750 4.357319 18 C 5.640166 2.402934 3.561391 5.045334 5.310915 19 C 5.841036 3.592330 2.339906 4.874566 5.120050 20 C 5.123992 4.060794 1.350449 3.804014 4.058741 21 C 2.868275 4.871733 3.226645 2.398698 3.203593 22 C 1.742231 5.013166 4.640347 2.912951 3.868765 23 C 1.714200 6.004246 7.031566 4.523102 5.440835 24 C 2.542478 6.113645 6.599456 4.952431 5.915350 25 C 3.988983 7.097629 7.631560 6.409297 7.373599 26 C 4.704868 8.064017 8.979594 7.375093 8.331325 27 C 6.080110 9.111235 10.010964 8.709546 9.670598 28 C 6.765951 9.304993 9.876736 9.180387 10.144143 29 C 6.299484 8.492384 8.675352 8.434118 9.383777 30 C 4.982982 7.359531 7.469763 7.048866 7.997770 31 C 8.196734 10.547340 11.127409 10.608475 11.571649 32 H 7.363197 6.709505 5.453172 4.593656 3.651263 33 H 7.417466 7.262308 2.767074 4.940247 4.603708 34 H 3.020734 2.591208 4.492818 2.425364 2.778147 35 H 6.284103 2.660958 4.490318 6.026020 6.335178 36 H 3.733029 5.617590 2.998135 3.325857 4.055232 37 H 2.445800 6.605162 8.070674 5.293648 6.157279 38 H 4.432134 8.173847 9.336515 7.230783 8.160573 39 H 6.776687 9.925330 11.032378 9.501239 10.452840 40 H 7.123161 8.895970 8.800158 9.049859 9.978374 41 H 4.920448 6.860662 6.531597 6.602168 7.519052 42 H 5.270045 6.508319 2.254721 3.352167 3.524774 43 H 4.698035 6.962088 3.828316 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618615 6.149663 0.000000 10 N 15.666262 14.235555 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188461 14.596664 13 C 3.609621 2.432537 1.452941 4.917568 12.381823 14 C 4.478371 2.869666 2.437475 3.778643 11.382378 15 C 4.911101 3.727104 3.281302 3.577974 10.926698 16 C 5.526897 4.202084 4.193245 3.978340 11.036385 17 C 6.101094 5.144529 5.121504 4.764423 11.226628 18 C 6.363290 5.813729 5.491123 5.028810 11.068707 19 C 5.631731 5.336360 4.736908 4.990734 11.295097 20 C 4.746030 4.253410 3.528999 4.469230 11.370865 21 C 5.770481 4.327659 3.756836 2.409101 9.955489 22 C 7.078303 5.392308 5.045521 1.301667 8.877460 23 C 9.190096 7.256638 7.183281 2.307289 7.767121 24 C 9.293310 7.566141 7.257019 1.377054 6.865379 25 C 10.618516 8.979284 8.586959 2.459695 5.389598 26 C 11.799356 10.040441 9.745714 3.737187 4.831677 27 C 13.031613 11.342213 10.983320 4.876918 3.509229 28 C 13.201682 11.689226 11.194519 5.074807 2.595170 29 C 12.166360 10.800983 10.209810 4.230098 3.509806 30 C 10.840904 9.427548 8.869351 2.846602 4.832451 31 C 14.559067 13.095059 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147054 33 H 2.151098 3.228110 2.128630 7.336008 14.520270 34 H 5.849477 4.196371 4.458592 4.074651 11.136872 35 H 7.392365 6.893795 6.575124 5.478565 10.800519 36 H 6.017952 4.873710 4.030630 2.576243 9.735529 37 H 10.051833 8.035417 8.076337 3.350232 7.729783 38 H 11.846191 9.955990 9.788998 4.091125 5.632956 39 H 13.942878 12.180177 11.882088 5.839032 3.491938 40 H 12.479342 11.273969 10.588517 4.862944 3.493083 41 H 10.062487 8.801852 8.150174 2.480944 5.648341 42 H 3.934206 3.308017 2.069228 4.966888 12.171359 43 H 4.155956 2.792344 2.085203 5.149376 12.511796 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645786 4.114387 2.695700 1.577322 0.000000 16 C 5.022971 5.027871 3.891068 2.589664 1.476502 17 C 5.728852 5.713563 4.984849 3.826590 2.448514 18 C 6.293557 5.847179 5.306367 4.376055 2.812374 19 C 5.792035 4.945244 4.520712 3.905518 2.442020 20 C 4.865557 3.897014 3.187912 2.689655 1.467348 21 C 5.470440 4.785942 2.599131 1.467190 1.586450 22 C 6.606417 6.172036 3.887732 2.619482 2.679740 23 C 8.505371 8.404720 6.089229 4.792629 4.887778 24 C 8.791764 8.376040 6.050749 4.834722 4.713087 25 C 10.189207 9.647026 7.336390 6.189852 5.938082 26 C 11.279949 10.865287 8.500158 7.333227 7.179338 27 C 12.569601 12.058051 9.711139 8.584667 8.344889 28 C 12.872853 12.166364 9.906838 8.852485 8.463222 29 C 11.938301 11.099495 8.935604 7.939740 7.447970 30 C 10.575142 9.796215 7.606887 6.570270 6.118859 31 C 14.267924 13.502813 11.268895 10.247563 9.817231 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062010 4.425210 34 H 5.110782 5.455499 4.160090 2.758290 2.217645 35 H 7.345416 6.894329 6.352766 5.386157 3.812805 36 H 5.942352 4.881276 2.756780 2.175371 2.211875 37 H 9.280262 9.329198 7.031033 5.733476 5.866054 38 H 11.216793 10.978752 8.584379 7.387159 7.378713 39 H 13.423849 12.994152 10.615815 9.476101 9.294746 40 H 12.359432 11.379103 9.330646 8.420097 7.826715 41 H 9.896118 8.990426 6.912958 5.949650 5.389223 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074192 3.658808 2.644539 22 C 3.098162 4.146372 4.664837 4.599382 3.857608 23 C 4.748971 5.607803 6.339708 6.639383 6.124054 24 C 4.809497 5.543567 5.970535 6.148649 5.720020 25 C 6.041069 6.588702 6.823336 7.024942 6.759418 26 C 7.158747 7.707354 8.051276 8.348516 8.088240 27 C 8.344428 8.780539 8.989941 9.289332 9.132092 28 C 8.571615 8.888176 8.870572 9.091388 9.043258 29 C 7.673200 7.947907 7.781522 7.900360 7.884365 30 C 6.366682 6.747188 6.681314 6.777124 6.654799 31 C 9.926524 10.166063 10.062898 10.287589 10.314742 32 H 5.547847 6.175655 6.866475 6.523656 5.705739 33 H 5.512992 6.113592 6.001906 4.919449 3.920815 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393092 3.715360 2.709101 37 H 5.579822 6.384009 7.202893 7.607924 7.135644 38 H 7.262723 7.902316 8.425700 8.775909 8.434513 39 H 9.230201 9.676624 9.956852 10.306501 10.140670 40 H 8.130314 8.300220 7.946883 7.990539 8.072222 41 H 5.773869 6.113776 5.893023 5.864536 5.763668 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872760 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295533 7.319425 9.048564 9.453967 10.879269 33 H 5.003075 6.456264 8.792581 8.603286 9.779572 34 H 2.953566 3.063196 4.299890 4.663559 5.987670 35 H 4.923051 5.324878 6.754079 6.299612 6.963284 36 H 1.085130 2.130241 4.480261 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154232 6.485965 6.219219 7.372967 43 H 3.082864 4.119965 6.095542 6.159752 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228059 13.598480 12.713158 11.340803 33 H 11.050923 12.175539 12.169828 11.034555 9.786449 34 H 6.960838 8.219528 8.620928 7.867471 6.542266 35 H 8.144870 8.962718 8.750769 7.671032 6.703780 36 H 6.255100 7.325346 7.327827 6.258798 4.971129 37 H 2.922569 4.252545 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736016 9.783819 8.717429 7.449340 43 H 8.518325 9.747074 10.032130 9.150802 7.832883 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007349 5.504146 6.080841 0.000000 35 H 9.852660 7.880581 6.996253 4.191200 0.000000 36 H 8.645960 6.865242 4.864257 3.963095 5.178130 37 H 6.621980 9.745319 9.770927 5.004973 7.557727 38 H 4.582941 11.781758 11.257394 6.905418 8.589097 39 H 2.675684 14.045637 13.147816 9.024878 9.916956 40 H 2.676306 13.175007 11.220780 8.448596 7.758199 41 H 4.595894 10.705874 8.914670 6.105214 5.945763 42 H 11.092673 5.195692 2.573310 4.785259 6.272273 43 H 11.397095 4.810910 3.530614 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279729 0.000000 39 H 8.314092 4.705926 2.453800 0.000000 40 H 6.590626 6.321167 4.956566 4.303187 0.000000 41 H 4.194720 4.776290 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824390 10.690131 8.997665 43 H 3.227621 6.971422 8.518995 10.597362 9.609525 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235409 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8720224547 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 = 2863.8378744905 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-66283.chk" B after Tr= -0.000053 0.000034 -0.000023 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 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3306 1201. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458818 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 0.000001241 -0.000000337 -0.000000157 2 9 -0.000000156 -0.000001636 0.000000045 3 9 -0.000001177 0.000001178 0.000000090 4 8 0.000001146 0.000000634 -0.000000151 5 1 0.000001218 0.000000831 -0.000000046 6 7 0.000000106 0.000002047 0.000000060 7 7 0.000000827 0.000001476 -0.000000098 8 7 0.000000190 0.000001778 -0.000000136 9 7 -0.000000003 -0.000000129 0.000000067 10 7 -0.000000997 -0.000001948 0.000000111 11 6 0.000000658 0.000001572 -0.000000009 12 6 -0.000000145 0.000002086 -0.000000008 13 6 0.000000274 0.000001684 -0.000000102 14 6 0.000000319 0.000000751 -0.000000054 15 6 -0.000000112 0.000000268 0.000000087 16 6 -0.000000079 -0.000000424 -0.000000039 17 6 -0.000000588 -0.000001080 0.000000051 18 6 -0.000001141 -0.000000789 0.000000146 19 6 -0.000001501 -0.000000216 0.000000126 20 6 -0.000001124 0.000000485 0.000000067 21 6 -0.000000041 0.000000693 -0.000000149 22 6 0.000000454 0.000000004 0.000000113 23 6 0.000001324 -0.000000676 -0.000000088 24 6 0.000000465 -0.000000567 -0.000000067 25 6 0.000000218 -0.000000835 -0.000000054 26 6 0.000000676 -0.000001203 -0.000000106 27 6 0.000000326 -0.000001513 0.000000005 28 6 -0.000000435 -0.000001451 0.000000054 29 6 -0.000000861 -0.000001076 0.000000071 30 6 -0.000000580 -0.000000901 0.000000027 31 6 -0.000000746 -0.000001715 0.000000132 32 1 0.000001000 0.000001438 -0.000000114 33 1 -0.000000708 0.000002373 0.000000072 34 1 0.000000588 -0.000000671 -0.000000037 35 1 -0.000001666 -0.000001351 0.000000139 36 1 -0.000000429 0.000000920 0.000000086 37 1 0.000001635 -0.000001041 -0.000000166 38 1 0.000001212 -0.000001282 -0.000000115 39 1 0.000000690 -0.000001763 -0.000000053 40 1 -0.000001492 -0.000001020 0.000000159 41 1 -0.000000943 -0.000000542 0.000000092 42 1 -0.000000314 0.000001926 0.000000029 43 1 0.000000671 0.000002021 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 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 0.000000107 RMS 0.000000032 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 DE= -5.32D-11 DEPred=-3.53D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00228 0.00290 0.00961 0.01106 Eigenvalues --- 0.01268 0.01507 0.01531 0.01621 0.01814 Eigenvalues --- 0.01878 0.01947 0.02012 0.02055 0.02101 Eigenvalues --- 0.02128 0.02153 0.02167 0.02194 0.02201 Eigenvalues --- 0.02212 0.02225 0.02259 0.02279 0.02438 Eigenvalues --- 0.02513 0.02545 0.02590 0.02671 0.02851 Eigenvalues --- 0.03012 0.03566 0.05101 0.05364 0.05600 Eigenvalues --- 0.05787 0.06283 0.06636 0.07277 0.07544 Eigenvalues --- 0.08068 0.08533 0.09409 0.10474 0.12494 Eigenvalues --- 0.13160 0.15139 0.15734 0.15880 0.15967 Eigenvalues --- 0.16000 0.16007 0.16019 0.16069 0.16211 Eigenvalues --- 0.16846 0.17754 0.18392 0.20496 0.21107 Eigenvalues --- 0.22003 0.22324 0.22920 0.23022 0.23934 Eigenvalues --- 0.24162 0.24390 0.24724 0.24935 0.25011 Eigenvalues --- 0.25066 0.25607 0.26004 0.26819 0.28738 Eigenvalues --- 0.28939 0.29873 0.30647 0.31673 0.32300 Eigenvalues --- 0.32564 0.33317 0.34400 0.34859 0.34986 Eigenvalues --- 0.35071 0.35222 0.35294 0.35392 0.35429 Eigenvalues --- 0.35468 0.35552 0.35598 0.35774 0.35857 Eigenvalues --- 0.35989 0.36291 0.36853 0.40738 0.41886 Eigenvalues --- 0.42428 0.42567 0.44400 0.45871 0.46531 Eigenvalues --- 0.46667 0.47823 0.48453 0.49030 0.49370 Eigenvalues --- 0.50563 0.51446 0.51876 0.53155 0.53794 Eigenvalues --- 0.54713 0.56810 0.57598 0.58479 0.60508 Eigenvalues --- 0.64982 0.68590 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.33775426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20431305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 0.00000 0.00000 0.00000 3.29234 R2 3.23937 -0.00000 0.00000 -0.00000 -0.00000 3.23937 R3 2.53830 -0.00000 0.00000 -0.00000 -0.00000 2.53830 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59879 -0.00000 0.00000 0.00000 0.00000 2.59879 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50041 -0.00000 0.00000 -0.00000 -0.00000 2.50041 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98071 0.00000 0.00000 -0.00000 -0.00000 2.98071 R22 2.77259 0.00000 0.00000 0.00000 0.00000 2.77259 R23 2.79019 0.00000 0.00000 0.00000 0.00000 2.79019 R24 2.77289 0.00000 0.00000 0.00000 0.00000 2.77289 R25 2.99796 -0.00000 0.00000 -0.00000 -0.00000 2.99795 R26 2.54547 -0.00000 0.00000 -0.00000 -0.00000 2.54547 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73294 0.00000 0.00000 0.00000 0.00000 2.73295 R29 2.55792 -0.00000 0.00000 -0.00000 -0.00000 2.55792 R30 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R31 2.53012 -0.00000 0.00000 -0.00000 -0.00000 2.53012 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 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 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 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 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86624 -0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00030 -0.00000 0.00000 -0.00000 -0.00000 2.00030 A10 2.15898 0.00000 0.00000 0.00000 0.00000 2.15898 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92612 -0.00000 0.00000 -0.00000 -0.00000 1.92612 A13 2.21295 0.00000 0.00000 0.00000 0.00000 2.21295 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92418 0.00000 0.00000 -0.00000 -0.00000 1.92418 A16 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96266 0.00000 0.00000 -0.00000 -0.00000 1.96266 A19 1.87530 -0.00000 0.00000 -0.00000 -0.00000 1.87530 A20 1.90547 0.00000 0.00000 0.00000 0.00000 1.90547 A21 1.97551 -0.00000 0.00000 -0.00000 -0.00000 1.97551 A22 2.00415 0.00000 0.00000 0.00000 0.00000 2.00415 A23 2.00834 0.00000 0.00000 -0.00000 -0.00000 2.00834 A24 2.11402 0.00000 0.00000 0.00000 0.00000 2.11402 A25 2.11318 0.00000 0.00000 0.00000 0.00000 2.11318 A26 2.02374 -0.00000 0.00000 -0.00000 -0.00000 2.02374 A27 2.16544 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95355 -0.00000 0.00000 -0.00000 -0.00000 1.95355 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A32 2.08338 -0.00000 0.00000 0.00000 0.00000 2.08338 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10729 0.00000 0.00000 0.00000 0.00000 2.10729 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08430 -0.00000 0.00000 -0.00000 -0.00000 2.08430 A37 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A38 2.06022 -0.00000 0.00000 -0.00000 -0.00000 2.06022 A39 2.16551 0.00000 0.00000 0.00000 0.00000 2.16551 A40 2.11629 0.00000 0.00000 0.00000 0.00000 2.11629 A41 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A42 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A43 2.11008 0.00000 0.00000 -0.00000 -0.00000 2.11008 A44 2.19299 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A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A71 2.09547 -0.00000 0.00000 -0.00000 -0.00000 2.09547 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08002 -0.00000 0.00000 -0.00000 -0.00000 2.08002 A75 2.09544 -0.00000 0.00000 -0.00000 -0.00000 2.09544 A76 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D2 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D3 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D4 3.12302 -0.00000 0.00000 0.00000 0.00000 3.12303 D5 -0.84908 0.00000 0.00000 -0.00001 -0.00001 -0.84909 D6 1.67929 0.00000 0.00000 -0.00001 -0.00001 1.67928 D7 2.90133 0.00000 0.00000 -0.00001 -0.00001 2.90132 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D11 -3.13264 -0.00000 0.00000 0.00000 0.00000 -3.13264 D12 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11780 0.00000 0.00000 0.00000 0.00000 3.11781 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00416 -0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13556 0.00000 0.00000 0.00000 0.00000 3.13556 D18 -3.11955 -0.00000 0.00000 -0.00000 -0.00000 -3.11956 D19 0.02016 -0.00000 0.00000 -0.00000 -0.00000 0.02016 D20 -0.84153 0.00000 0.00000 0.00001 0.00001 -0.84152 D21 -2.99562 0.00000 0.00000 0.00001 0.00001 -2.99561 D22 1.21467 0.00000 0.00000 0.00001 0.00001 1.21468 D23 2.27152 0.00000 0.00000 0.00002 0.00002 2.27154 D24 0.11744 0.00000 0.00000 0.00002 0.00002 0.11745 D25 -1.95546 0.00000 0.00000 0.00002 0.00002 -1.95545 D26 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D27 -3.13015 0.00000 0.00000 -0.00000 -0.00000 -3.13015 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17761 0.00000 0.00000 0.00000 0.00000 1.17762 D31 -1.30774 0.00000 0.00000 0.00000 0.00000 -1.30774 D32 -2.61353 -0.00000 0.00000 0.00000 0.00000 -2.61352 D33 -2.99422 0.00000 0.00000 0.00000 0.00000 -2.99422 D34 0.80360 0.00000 0.00000 0.00000 0.00000 0.80361 D35 -0.50218 0.00000 0.00000 0.00000 0.00000 -0.50217 D36 -0.89704 0.00000 0.00000 0.00000 0.00000 -0.89704 D37 2.90079 0.00000 0.00000 0.00000 0.00000 2.90079 D38 1.59500 0.00000 0.00000 0.00000 0.00000 1.59501 D39 -0.03268 0.00000 0.00000 -0.00000 -0.00000 -0.03268 D40 -2.58363 0.00000 0.00000 0.00000 0.00000 -2.58363 D41 2.44275 -0.00000 0.00000 -0.00000 -0.00000 2.44275 D42 -0.10820 -0.00000 0.00000 0.00000 0.00000 -0.10820 D43 0.08113 0.00000 0.00000 0.00000 0.00000 0.08114 D44 2.67808 -0.00000 0.00000 -0.00000 -0.00000 2.67808 D45 -2.39961 0.00000 0.00000 0.00000 0.00000 -2.39961 D46 0.19734 0.00000 0.00000 -0.00000 -0.00000 0.19734 D47 -2.87530 0.00000 0.00000 0.00000 0.00000 -2.87530 D48 0.28264 0.00000 0.00000 0.00000 0.00000 0.28264 D49 -0.25419 0.00000 0.00000 -0.00000 -0.00000 -0.25419 D50 2.90376 0.00000 0.00000 -0.00000 -0.00000 2.90376 D51 2.30954 0.00000 0.00000 0.00000 0.00000 2.30954 D52 -0.81571 0.00000 0.00000 0.00000 0.00000 -0.81571 D53 0.02082 -0.00000 0.00000 -0.00000 -0.00000 0.02082 D54 3.06522 -0.00000 0.00000 -0.00000 -0.00000 3.06522 D55 -2.55057 0.00000 0.00000 0.00000 0.00000 -2.55057 D56 0.49383 -0.00000 0.00000 0.00000 0.00000 0.49383 D57 1.17528 0.00000 0.00000 -0.00000 -0.00000 1.17528 D58 -2.06351 0.00000 0.00000 -0.00000 -0.00000 -2.06351 D59 -0.23612 0.00000 0.00000 0.00000 0.00000 -0.23611 D60 -2.57334 0.00000 0.00000 -0.00000 -0.00000 -2.57334 D61 2.28090 0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05633 0.00000 0.00000 0.00000 0.00000 -0.05633 D63 3.12892 -0.00000 0.00000 -0.00000 -0.00000 3.12892 D64 -0.20708 0.00000 0.00000 -0.00000 -0.00000 -0.20708 D65 -0.02919 -0.00000 0.00000 -0.00000 -0.00000 -0.02919 D66 2.91799 0.00000 0.00000 -0.00000 -0.00000 2.91799 D67 -2.84926 0.00000 0.00000 0.00000 0.00000 -2.84926 D68 0.46074 -0.00000 0.00000 0.00000 0.00000 0.46074 D69 0.48318 -0.00000 0.00000 0.00000 0.00000 0.48318 D70 -2.49000 -0.00000 0.00000 0.00000 0.00000 -2.49000 D71 -0.25013 -0.00000 0.00000 -0.00000 -0.00000 -0.25013 D72 2.71190 0.00000 0.00000 -0.00000 -0.00000 2.71190 D73 2.79403 -0.00000 0.00000 -0.00000 -0.00000 2.79403 D74 -0.24743 0.00000 0.00000 -0.00000 -0.00000 -0.24743 D75 -0.05160 -0.00000 0.00000 -0.00001 -0.00001 -0.05161 D76 3.07314 -0.00000 0.00000 -0.00001 -0.00001 3.07313 D77 1.28489 -0.00000 0.00000 -0.00001 -0.00001 1.28488 D78 -1.87355 -0.00000 0.00000 -0.00001 -0.00001 -1.87356 D79 -2.66941 -0.00000 0.00000 -0.00001 -0.00001 -2.66942 D80 0.45533 -0.00000 0.00000 -0.00001 -0.00001 0.45532 D81 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D83 -3.12200 0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00947 0.00000 0.00000 -0.00000 -0.00000 0.00947 D85 -2.95249 -0.00000 0.00000 -0.00002 -0.00002 -2.95251 D86 0.18971 -0.00000 0.00000 -0.00002 -0.00002 0.18969 D87 0.19966 -0.00000 0.00000 -0.00002 -0.00002 0.19963 D88 -2.94133 -0.00000 0.00000 -0.00002 -0.00002 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 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 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 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 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 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 -3.13890 -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 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.227226D-12 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) 1.5773 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4672 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4673 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5864 -DE/DX = 0.0 ! ! R26 R(16,17) 1.347 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4462 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3536 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3389 -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) 89.0505 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9278 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8024 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7716 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4572 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.051 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4755 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6891 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6085 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7007 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6908 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3583 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.793 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8486 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2474 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.3029 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1703 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4524 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4467 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1754 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1885 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8294 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0696 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.1243 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0761 -DE/DX = 0.0 ! ! A26 A(14,15,16) 115.952 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0702 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.9301 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.954 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9401 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1977 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3687 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4269 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7389 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9124 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4214 -DE/DX = 0.0 ! ! A37 A(17,18,19) 117.1115 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.0418 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.0744 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.2543 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.929 -DE/DX = 0.0 ! ! A42 A(3,20,19) 120.9329 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8988 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.649 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1249 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9675 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.3632 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5547 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1539 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7719 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0679 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6803 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4538 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8623 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.424 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0765 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.497 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3614 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6294 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0092 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7491 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4693 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.778 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6646 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2632 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0713 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.158 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8865 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9552 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6535 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0616 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2848 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7637 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1765 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.0598 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0003 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9896 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.3726 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.4568 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4307 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9362 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.6491 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.2157 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.2335 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4542 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5948 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.487 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0441 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6372 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3152 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7327 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2381 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6542 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.7375 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.1549 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2156 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.6356 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.5959 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.1497 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.7297 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.0388 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2028 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3442 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1439 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6102 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.4724 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.928 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.7437 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5562 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.0433 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.7724 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3966 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.203 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.3873 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.8727 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0309 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.959 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -6.1992 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.6488 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.4429 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.4876 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3066 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.7426 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.1941 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.5638 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.373 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.3267 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.7365 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.193 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.624 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -146.1367 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.2943 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 67.3384 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.2306 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.5284 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.4418 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.6862 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.2272 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.2742 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8647 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.6726 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1885 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2504 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.3986 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.6843 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.6667 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.3316 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 155.3802 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 160.0863 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.1769 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -2.957 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 176.0775 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 73.6182 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -107.3473 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -152.9464 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 26.088 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4217 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8414 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8774 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5423 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1663 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8683 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4382 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5271 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4505 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2497 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5151 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7847 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5648 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3663 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4014 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6675 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2765 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9209 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.035 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6094 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0816 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8983 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5635 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2532 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1935 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9093 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9899 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0927 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0514 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9819 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8457 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241225 7.313457 2 9 0 -1.081508 8.017178 3.886906 3 9 0 3.942221 9.708333 4.065601 4 8 0 3.113877 5.632785 4.849594 5 1 0 3.282231 5.418405 3.910333 6 7 0 5.206595 7.486690 0.927442 7 7 0 4.349702 6.049023 2.434256 8 7 0 4.957412 7.084179 3.062051 9 7 0 2.067099 7.504718 8.473852 10 7 0 -0.540278 9.410987 15.373974 11 6 0 4.523242 6.339404 1.157380 12 6 0 5.457248 7.928548 2.149200 13 6 0 4.960820 7.154165 4.513301 14 6 0 3.562571 6.916586 5.053939 15 6 0 2.450201 8.030540 4.955523 16 6 0 1.092330 7.559625 4.617170 17 6 0 0.152962 8.435576 4.211305 18 6 0 0.395507 9.854166 4.353803 19 6 0 1.685209 10.264597 4.333242 20 6 0 2.693357 9.394641 4.472602 21 6 0 3.119377 7.537982 6.306972 22 6 0 2.338096 6.871791 7.369179 23 6 0 1.066700 5.465529 8.879426 24 6 0 1.345890 6.720252 9.346061 25 6 0 0.942437 7.281841 10.649987 26 6 0 0.409267 6.470509 11.659535 27 6 0 0.024184 7.012952 12.874874 28 6 0 0.174669 8.386438 13.099319 29 6 0 0.712856 9.206870 12.101860 30 6 0 1.092330 8.653140 10.889240 31 6 0 -0.220635 8.953030 14.357314 32 1 0 4.143912 5.700314 0.373420 33 1 0 5.982939 8.833414 2.414334 34 1 0 0.856073 6.508054 4.713153 35 1 0 -0.443284 10.491846 4.628112 36 1 0 3.765227 8.310264 6.711898 37 1 0 0.508591 4.673556 9.356819 38 1 0 0.301064 5.402518 11.506867 39 1 0 -0.386335 6.377538 13.651151 40 1 0 0.830060 10.270088 12.277888 41 1 0 1.509477 9.282296 10.112254 42 1 0 5.360586 8.120260 4.807242 43 1 0 5.603784 6.364142 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228243 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854391 4.920707 4.232125 0.000000 5 H 3.745877 5.079014 4.343176 0.978015 0.000000 6 N 7.611264 6.969941 4.047515 4.816607 4.108360 7 N 5.598040 5.956666 4.027143 2.744882 1.927687 8 N 5.648621 6.165990 2.987291 2.949657 2.510104 9 N 2.566248 5.587166 5.273015 4.211309 5.162844 10 N 9.354096 11.583971 12.168012 11.763938 12.726640 11 C 6.850008 6.455885 4.488319 4.014731 3.157071 12 C 6.914224 6.766299 3.022504 4.249004 3.759402 13 C 4.685961 6.135706 2.785993 2.416379 2.488795 14 C 3.358842 4.913322 2.985766 1.375219 1.905511 15 C 3.723338 3.689863 2.415175 2.490163 2.933930 16 C 3.612156 2.338420 3.611516 2.802390 3.143264 17 C 4.722776 1.343208 3.999952 4.126750 4.357319 18 C 5.640166 2.402934 3.561391 5.045334 5.310915 19 C 5.841036 3.592330 2.339906 4.874566 5.120050 20 C 5.123992 4.060794 1.350449 3.804014 4.058741 21 C 2.868275 4.871733 3.226645 2.398698 3.203593 22 C 1.742231 5.013166 4.640347 2.912951 3.868765 23 C 1.714200 6.004246 7.031566 4.523102 5.440835 24 C 2.542478 6.113645 6.599456 4.952431 5.915350 25 C 3.988983 7.097629 7.631560 6.409297 7.373599 26 C 4.704868 8.064017 8.979594 7.375093 8.331325 27 C 6.080110 9.111235 10.010964 8.709546 9.670598 28 C 6.765951 9.304993 9.876736 9.180387 10.144143 29 C 6.299484 8.492384 8.675352 8.434118 9.383777 30 C 4.982982 7.359531 7.469763 7.048866 7.997770 31 C 8.196734 10.547340 11.127409 10.608475 11.571649 32 H 7.363197 6.709505 5.453172 4.593656 3.651263 33 H 7.417466 7.262308 2.767074 4.940247 4.603708 34 H 3.020734 2.591208 4.492818 2.425364 2.778147 35 H 6.284103 2.660958 4.490318 6.026020 6.335178 36 H 3.733029 5.617590 2.998135 3.325857 4.055232 37 H 2.445800 6.605162 8.070674 5.293648 6.157279 38 H 4.432134 8.173847 9.336515 7.230783 8.160573 39 H 6.776687 9.925330 11.032378 9.501239 10.452840 40 H 7.123161 8.895970 8.800158 9.049859 9.978374 41 H 4.920448 6.860662 6.531597 6.602168 7.519052 42 H 5.270045 6.508319 2.254721 3.352167 3.524774 43 H 4.698035 6.962088 3.828316 2.595779 2.698461 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186472 1.354617 0.000000 9 N 8.173437 6.618615 6.149663 0.000000 10 N 15.666262 14.235555 13.682912 7.618658 0.000000 11 C 1.355030 1.320927 2.090686 7.805214 15.400825 12 C 1.323162 2.200120 1.340183 7.188461 14.596664 13 C 3.609621 2.432537 1.452941 4.917568 12.381823 14 C 4.478371 2.869666 2.437475 3.778643 11.382378 15 C 4.911101 3.727104 3.281302 3.577974 10.926698 16 C 5.526897 4.202084 4.193245 3.978340 11.036385 17 C 6.101094 5.144529 5.121504 4.764423 11.226628 18 C 6.363290 5.813729 5.491123 5.028810 11.068707 19 C 5.631731 5.336360 4.736908 4.990734 11.295097 20 C 4.746030 4.253410 3.528999 4.469230 11.370865 21 C 5.770481 4.327659 3.756836 2.409101 9.955489 22 C 7.078303 5.392308 5.045521 1.301667 8.877460 23 C 9.190096 7.256638 7.183281 2.307289 7.767121 24 C 9.293310 7.566141 7.257019 1.377054 6.865379 25 C 10.618516 8.979284 8.586959 2.459695 5.389598 26 C 11.799356 10.040441 9.745714 3.737187 4.831677 27 C 13.031613 11.342213 10.983320 4.876918 3.509229 28 C 13.201682 11.689226 11.194519 5.074807 2.595170 29 C 12.166360 10.800983 10.209810 4.230098 3.509806 30 C 10.840904 9.427548 8.869351 2.846602 4.832451 31 C 14.559067 13.095059 12.565339 6.476608 1.159954 32 H 2.151133 2.100236 3.131390 8.554884 16.147054 33 H 2.151098 3.228110 2.128630 7.336008 14.520270 34 H 5.849477 4.196371 4.458592 4.074651 11.136872 35 H 7.392365 6.893795 6.575124 5.478565 10.800519 36 H 6.017952 4.873710 4.030630 2.576243 9.735529 37 H 10.051833 8.035417 8.076337 3.350232 7.729783 38 H 11.846191 9.955990 9.788998 4.091125 5.632956 39 H 13.942878 12.180177 11.882088 5.839032 3.491938 40 H 12.479342 11.273969 10.588517 4.862944 3.493083 41 H 10.062487 8.801852 8.150174 2.480944 5.648341 42 H 3.934206 3.308017 2.069228 4.966888 12.171359 43 H 4.155956 2.792344 2.085203 5.149376 12.511796 11 12 13 14 15 11 C 0.000000 12 C 2.093191 0.000000 13 C 3.481023 2.536747 0.000000 14 C 4.054528 3.612669 1.517839 0.000000 15 C 4.645786 4.114387 2.695700 1.577322 0.000000 16 C 5.022971 5.027871 3.891068 2.589664 1.476502 17 C 5.728852 5.713563 4.984849 3.826590 2.448514 18 C 6.293557 5.847179 5.306367 4.376055 2.812374 19 C 5.792035 4.945244 4.520712 3.905518 2.442020 20 C 4.865557 3.897014 3.187912 2.689655 1.467348 21 C 5.470440 4.785942 2.599131 1.467190 1.586450 22 C 6.606417 6.172036 3.887732 2.619482 2.679740 23 C 8.505371 8.404720 6.089229 4.792629 4.887778 24 C 8.791764 8.376040 6.050749 4.834722 4.713087 25 C 10.189207 9.647026 7.336390 6.189852 5.938082 26 C 11.279949 10.865287 8.500158 7.333227 7.179338 27 C 12.569601 12.058051 9.711139 8.584667 8.344889 28 C 12.872853 12.166364 9.906838 8.852485 8.463222 29 C 11.938301 11.099495 8.935604 7.939740 7.447970 30 C 10.575142 9.796215 7.606887 6.570270 6.118859 31 C 14.267924 13.502813 11.268895 10.247563 9.817231 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875808 4.062010 4.425210 34 H 5.110782 5.455499 4.160090 2.758290 2.217645 35 H 7.345416 6.894329 6.352766 5.386157 3.812805 36 H 5.942352 4.881276 2.756780 2.175371 2.211875 37 H 9.280262 9.329198 7.031033 5.733476 5.866054 38 H 11.216793 10.978752 8.584379 7.387159 7.378713 39 H 13.423849 12.994152 10.615815 9.476101 9.294746 40 H 12.359432 11.379103 9.330646 8.420097 7.826715 41 H 9.896118 8.990426 6.912958 5.949650 5.389223 42 H 4.146576 2.666699 1.086073 2.177740 2.915540 43 H 3.904364 3.175882 1.092815 2.119601 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446212 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639095 3.741271 4.074192 3.658808 2.644539 22 C 3.098162 4.146372 4.664837 4.599382 3.857608 23 C 4.748971 5.607803 6.339708 6.639383 6.124054 24 C 4.809497 5.543567 5.970535 6.148649 5.720020 25 C 6.041069 6.588702 6.823336 7.024942 6.759418 26 C 7.158747 7.707354 8.051276 8.348516 8.088240 27 C 8.344428 8.780539 8.989941 9.289332 9.132092 28 C 8.571615 8.888176 8.870572 9.091388 9.043258 29 C 7.673200 7.947907 7.781522 7.900360 7.884365 30 C 6.366682 6.747188 6.681314 6.777124 6.654799 31 C 9.926524 10.166063 10.062898 10.287589 10.314742 32 H 5.547847 6.175655 6.866475 6.523656 5.705739 33 H 5.512992 6.113592 6.001906 4.919449 3.920815 34 H 1.082050 2.112240 3.396721 3.865672 3.430140 35 H 3.310007 2.181165 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393092 3.715360 2.709101 37 H 5.579822 6.384009 7.202893 7.607924 7.135644 38 H 7.262723 7.902316 8.425700 8.775909 8.434513 39 H 9.230201 9.676624 9.956852 10.306501 10.140670 40 H 8.130314 8.300220 7.946883 7.990539 8.072222 41 H 5.773869 6.113776 5.893023 5.864536 5.763668 42 H 4.309113 5.251087 5.278640 4.281501 2.974919 43 H 4.676287 5.872760 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612479 2.217092 1.367488 0.000000 25 C 4.864818 3.588830 2.539550 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400614 27 C 7.279644 5.973842 4.409645 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794429 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137144 3.768404 2.486312 1.400061 31 C 8.829839 7.727398 6.620208 5.705432 4.229644 32 H 6.295533 7.319425 9.048564 9.453967 10.879269 33 H 5.003075 6.456264 8.792581 8.603286 9.779572 34 H 2.953566 3.063196 4.299890 4.663559 5.987670 35 H 4.923051 5.324878 6.754079 6.299612 6.963284 36 H 1.085130 2.130241 4.480261 3.914096 4.953215 37 H 4.931806 3.482820 1.080097 2.211368 2.943409 38 H 6.288244 4.840323 2.737447 2.738096 2.162744 39 H 8.220318 6.865128 5.070743 4.653156 3.404466 40 H 6.953935 6.157760 5.889765 4.632821 3.404748 41 H 4.484928 3.744543 4.035298 2.679158 2.147676 42 H 2.758850 4.154232 6.485965 6.219219 7.372967 43 H 3.082864 4.119965 6.095542 6.159752 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407838 1.386025 0.000000 31 C 3.719906 2.453867 1.435215 2.454163 3.720397 32 H 11.912900 13.228059 13.598480 12.713158 11.340803 33 H 11.050923 12.175539 12.169828 11.034555 9.786449 34 H 6.960838 8.219528 8.620928 7.867471 6.542266 35 H 8.144870 8.962718 8.750769 7.671032 6.703780 36 H 6.255100 7.325346 7.327827 6.258798 4.971129 37 H 2.922569 4.252545 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872076 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392741 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736016 9.783819 8.717429 7.449340 43 H 8.518325 9.747074 10.032130 9.150802 7.832883 31 32 33 34 35 31 C 0.000000 32 H 15.005957 0.000000 33 H 13.458582 4.166973 0.000000 34 H 10.007349 5.504146 6.080841 0.000000 35 H 9.852660 7.880581 6.996253 4.191200 0.000000 36 H 8.645960 6.865242 4.864257 3.963095 5.178130 37 H 6.621980 9.745319 9.770927 5.004973 7.557727 38 H 4.582941 11.781758 11.257394 6.905418 8.589097 39 H 2.675684 14.045637 13.147816 9.024878 9.916956 40 H 2.676306 13.175007 11.220780 8.448596 7.758199 41 H 4.595894 10.705874 8.914670 6.105214 5.945763 42 H 11.092673 5.195692 2.573310 4.785259 6.272273 43 H 11.397095 4.810910 3.530614 4.753935 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591445 2.279729 0.000000 39 H 8.314092 4.705926 2.453800 0.000000 40 H 6.590626 6.321167 4.956566 4.303187 0.000000 41 H 4.194720 4.776290 4.296265 4.955353 2.475340 42 H 2.491784 7.491346 8.824390 10.690131 8.997665 43 H 3.227621 6.971422 8.518995 10.597362 9.609525 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235409 1.775805 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): 0.3258603 0.0643690 0.0619615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09410 -24.85561 -24.84470 -19.30579 -14.56136 Alpha occ. eigenvalues -- -14.49917 -14.46908 -14.46479 -14.45871 -10.41607 Alpha occ. eigenvalues -- -10.41034 -10.39759 -10.39044 -10.38105 -10.37063 Alpha occ. eigenvalues -- -10.36293 -10.36278 -10.36096 -10.35530 -10.35327 Alpha occ. eigenvalues -- -10.35322 -10.34304 -10.33965 -10.33855 -10.33077 Alpha occ. eigenvalues -- -10.33002 -10.32838 -10.32265 -10.31883 -10.28775 Alpha occ. eigenvalues -- -8.11278 -6.06196 -6.05813 -6.05512 -1.34186 Alpha occ. eigenvalues -- -1.33357 -1.20698 -1.17606 -1.08844 -1.02529 Alpha occ. eigenvalues -- -1.01957 -1.01053 -0.98456 -0.96348 -0.95069 Alpha occ. eigenvalues -- -0.91497 -0.90938 -0.86919 -0.86480 -0.85834 Alpha occ. eigenvalues -- -0.85157 -0.82032 -0.76118 -0.74597 -0.73977 Alpha occ. eigenvalues -- -0.72352 -0.72121 -0.71729 -0.70565 -0.67765 Alpha occ. eigenvalues -- -0.66423 -0.65579 -0.65315 -0.64360 -0.63050 Alpha occ. eigenvalues -- -0.62827 -0.61167 -0.60417 -0.58649 -0.58254 Alpha occ. eigenvalues -- -0.57460 -0.56683 -0.56075 -0.55634 -0.55277 Alpha occ. eigenvalues -- -0.54208 -0.53511 -0.53231 -0.52609 -0.52518 Alpha occ. eigenvalues -- -0.52270 -0.51043 -0.50529 -0.49851 -0.49580 Alpha occ. eigenvalues -- -0.49053 -0.47698 -0.46868 -0.46708 -0.46367 Alpha occ. eigenvalues -- -0.45622 -0.45312 -0.44438 -0.44263 -0.42342 Alpha occ. eigenvalues -- -0.41670 -0.41134 -0.38708 -0.38183 -0.38055 Alpha occ. eigenvalues -- -0.37554 -0.36865 -0.36298 -0.35408 -0.35001 Alpha occ. eigenvalues -- -0.32867 -0.30866 -0.28996 Alpha virt. eigenvalues -- -0.03679 -0.00182 0.03410 0.05230 0.06537 Alpha virt. eigenvalues -- 0.08142 0.09675 0.10468 0.10821 0.11535 Alpha virt. eigenvalues -- 0.13525 0.15225 0.16628 0.17486 0.18083 Alpha virt. eigenvalues -- 0.18484 0.19553 0.20371 0.20904 0.21507 Alpha virt. eigenvalues -- 0.21967 0.22762 0.23180 0.24108 0.24215 Alpha virt. eigenvalues -- 0.24512 0.25260 0.25927 0.26243 0.27217 Alpha virt. eigenvalues -- 0.27526 0.27970 0.28334 0.29026 0.31089 Alpha virt. eigenvalues -- 0.31226 0.32177 0.32427 0.32794 0.33303 Alpha virt. eigenvalues -- 0.34921 0.35480 0.37212 0.37680 0.38189 Alpha virt. eigenvalues -- 0.40083 0.40522 0.40824 0.42417 0.43273 Alpha virt. eigenvalues -- 0.43478 0.44774 0.45942 0.47207 0.47699 Alpha virt. eigenvalues -- 0.48310 0.49998 0.51198 0.52951 0.54145 Alpha virt. eigenvalues -- 0.55048 0.56107 0.57382 0.57683 0.57803 Alpha virt. eigenvalues -- 0.58749 0.59299 0.59672 0.60397 0.61068 Alpha virt. eigenvalues -- 0.61775 0.61971 0.62166 0.62849 0.62970 Alpha virt. eigenvalues -- 0.63519 0.63784 0.64113 0.65059 0.65524 Alpha virt. eigenvalues -- 0.66135 0.66361 0.66810 0.67286 0.67516 Alpha virt. eigenvalues -- 0.68123 0.68422 0.68554 0.69940 0.70497 Alpha virt. eigenvalues -- 0.71096 0.71249 0.72589 0.72983 0.73064 Alpha virt. eigenvalues -- 0.73463 0.73826 0.74429 0.74769 0.75772 Alpha virt. eigenvalues -- 0.76016 0.76971 0.77621 0.78629 0.79271 Alpha virt. eigenvalues -- 0.80155 0.80375 0.81991 0.82340 0.83863 Alpha virt. eigenvalues -- 0.84228 0.84682 0.85763 0.86320 0.86662 Alpha virt. eigenvalues -- 0.86805 0.87594 0.87773 0.88002 0.89492 Alpha virt. eigenvalues -- 0.90296 0.90926 0.91098 0.91346 0.92132 Alpha virt. eigenvalues -- 0.92511 0.92851 0.93285 0.94050 0.94260 Alpha virt. eigenvalues -- 0.94709 0.95065 0.95816 0.96491 0.97250 Alpha virt. eigenvalues -- 0.97664 0.98729 0.99605 1.00049 1.00845 Alpha virt. eigenvalues -- 1.01135 1.02166 1.02945 1.04030 1.05042 Alpha virt. eigenvalues -- 1.06389 1.07030 1.07857 1.08262 1.08983 Alpha virt. eigenvalues -- 1.10024 1.11137 1.11524 1.12074 1.13067 Alpha virt. eigenvalues -- 1.15764 1.18186 1.18906 1.19090 1.19420 Alpha virt. eigenvalues -- 1.21609 1.22817 1.23284 1.25084 1.26236 Alpha virt. eigenvalues -- 1.27594 1.27870 1.28535 1.29244 1.30364 Alpha virt. eigenvalues -- 1.31201 1.31694 1.33418 1.33547 1.35583 Alpha virt. eigenvalues -- 1.36890 1.37749 1.39099 1.39641 1.40159 Alpha virt. eigenvalues -- 1.41636 1.42475 1.42647 1.43310 1.44320 Alpha virt. eigenvalues -- 1.44979 1.45327 1.45939 1.46033 1.47707 Alpha virt. eigenvalues -- 1.48277 1.49330 1.49669 1.50450 1.50916 Alpha virt. eigenvalues -- 1.51376 1.53294 1.53565 1.55171 1.56475 Alpha virt. eigenvalues -- 1.57172 1.57660 1.59390 1.59632 1.59936 Alpha virt. eigenvalues -- 1.60107 1.60897 1.61240 1.62276 1.64556 Alpha virt. eigenvalues -- 1.66315 1.69324 1.71049 1.73144 1.73533 Alpha virt. eigenvalues -- 1.73943 1.75040 1.76676 1.79517 1.80263 Alpha virt. eigenvalues -- 1.80694 1.81843 1.83306 1.83572 1.85184 Alpha virt. eigenvalues -- 1.85713 1.86891 1.88010 1.88501 1.88868 Alpha virt. eigenvalues -- 1.89243 1.90209 1.91120 1.91353 1.93448 Alpha virt. eigenvalues -- 1.94716 1.95283 1.95933 1.96468 1.97921 Alpha virt. eigenvalues -- 1.98232 1.99783 1.99844 2.00745 2.01077 Alpha virt. eigenvalues -- 2.01838 2.02314 2.02671 2.03835 2.04809 Alpha virt. eigenvalues -- 2.05070 2.05465 2.06085 2.06931 2.08002 Alpha virt. eigenvalues -- 2.08473 2.09032 2.09793 2.10545 2.11667 Alpha virt. eigenvalues -- 2.12549 2.14354 2.14781 2.15399 2.16673 Alpha virt. eigenvalues -- 2.18086 2.18857 2.19480 2.20199 2.20588 Alpha virt. eigenvalues -- 2.22110 2.23294 2.24066 2.25949 2.26409 Alpha virt. eigenvalues -- 2.28036 2.28228 2.29599 2.30892 2.32317 Alpha virt. eigenvalues -- 2.33726 2.34727 2.35641 2.36229 2.36553 Alpha virt. eigenvalues -- 2.37041 2.38236 2.38641 2.38998 2.40805 Alpha virt. eigenvalues -- 2.41900 2.44045 2.44258 2.45441 2.46600 Alpha virt. eigenvalues -- 2.47200 2.47838 2.48641 2.49202 2.49763 Alpha virt. eigenvalues -- 2.50791 2.52428 2.53288 2.53753 2.55355 Alpha virt. eigenvalues -- 2.55831 2.56561 2.57145 2.57819 2.58061 Alpha virt. eigenvalues -- 2.58881 2.61256 2.61682 2.62086 2.64532 Alpha virt. eigenvalues -- 2.65205 2.65991 2.66306 2.67452 2.67566 Alpha virt. eigenvalues -- 2.68232 2.69090 2.70202 2.70651 2.70785 Alpha virt. eigenvalues -- 2.72059 2.72862 2.73154 2.74944 2.75566 Alpha virt. eigenvalues -- 2.75876 2.77158 2.78236 2.78667 2.81657 Alpha virt. eigenvalues -- 2.82165 2.83779 2.84912 2.85668 2.87198 Alpha virt. eigenvalues -- 2.88581 2.91028 2.91679 2.91792 2.93537 Alpha virt. eigenvalues -- 2.94412 2.95422 2.97917 2.98475 3.01106 Alpha virt. eigenvalues -- 3.03235 3.05106 3.05783 3.10510 3.12624 Alpha virt. eigenvalues -- 3.13472 3.13807 3.14251 3.17406 3.18339 Alpha virt. eigenvalues -- 3.20533 3.24262 3.26409 3.27394 3.27991 Alpha virt. eigenvalues -- 3.34203 3.34819 3.35240 3.38926 3.45169 Alpha virt. eigenvalues -- 3.48244 3.49420 3.51457 3.54179 3.56156 Alpha virt. eigenvalues -- 3.58497 3.60687 3.61603 3.65366 3.68937 Alpha virt. eigenvalues -- 3.85990 3.92747 4.04781 4.10087 4.13268 Alpha virt. eigenvalues -- 4.14390 4.16088 4.20036 4.21474 4.23723 Alpha virt. eigenvalues -- 4.24085 4.25442 4.27437 4.30818 4.35998 Alpha virt. eigenvalues -- 4.39050 4.44571 4.46035 4.48454 4.50964 Alpha virt. eigenvalues -- 4.51325 4.52575 4.54943 4.63421 4.72347 Alpha virt. eigenvalues -- 4.78042 4.80112 4.86623 4.99674 5.20429 Alpha virt. eigenvalues -- 5.52814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294694 -0.000007 0.000000 0.010808 -0.000205 0.000000 2 F -0.000007 9.097997 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.108568 0.000012 0.000007 -0.000070 4 O 0.010808 -0.000000 0.000012 8.163381 0.290382 -0.000017 5 H -0.000205 0.000000 0.000007 0.290382 0.319676 0.000281 6 N 0.000000 0.000000 -0.000070 -0.000017 0.000281 6.740702 7 N 0.000018 -0.000000 -0.000025 -0.022212 0.058102 -0.065812 8 N -0.000007 0.000000 -0.003792 -0.003447 -0.006351 -0.076386 9 N -0.084530 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 0.463932 12 C 0.000000 -0.000000 0.005104 -0.000255 0.000950 0.513319 13 C 0.000403 0.000000 0.001974 -0.044450 -0.006844 0.004677 14 C -0.000246 -0.000013 -0.003698 0.256231 -0.026227 -0.000287 15 C -0.001382 0.003049 -0.059750 -0.051070 -0.003243 -0.000066 16 C 0.001415 -0.041100 0.001484 0.000709 0.000670 -0.000000 17 C 0.000491 0.278137 0.000098 0.001013 -0.000013 0.000000 18 C -0.000000 -0.039520 0.002182 -0.000023 -0.000001 -0.000000 19 C -0.000024 0.003769 -0.039779 -0.000020 -0.000003 0.000001 20 C -0.000185 0.000028 0.261352 0.001163 0.000080 -0.000011 21 C -0.067972 -0.000000 0.002493 -0.041136 0.006090 0.000003 22 C 0.318289 0.000001 0.000020 -0.002957 0.000025 -0.000000 23 C 0.291096 0.000000 0.000000 0.000363 -0.000002 0.000000 24 C -0.072139 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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-0.003694 0.000000 41 H -0.000008 -0.000116 0.000013 -0.003694 0.517131 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485858 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018001 43 1 S 0.000054 2 F -0.000000 3 F 0.000285 4 O 0.000063 5 H 0.000120 6 N -0.000134 7 N 0.000246 8 N -0.040499 9 N -0.000002 10 N 0.000000 11 C 0.000107 12 C 0.000903 13 C 0.389105 14 C -0.041193 15 C 0.004939 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000082 21 C -0.003600 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 0.000489 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018001 43 H 0.501540 Mulliken charges: 1 1 S 0.327226 2 F -0.301722 3 F -0.288153 4 O -0.569678 5 H 0.366940 6 N -0.516548 7 N -0.334761 8 N -0.262816 9 N -0.491015 10 N -0.518206 11 C 0.210304 12 C 0.272246 13 C -0.112312 14 C 0.318715 15 C -0.145056 16 C -0.143063 17 C 0.336889 18 C -0.178876 19 C -0.175079 20 C 0.350272 21 C -0.162886 22 C 0.092555 23 C -0.389332 24 C 0.254715 25 C 0.069957 26 C -0.160097 27 C -0.121164 28 C 0.043339 29 C -0.116327 30 C -0.150203 31 C 0.267673 32 H 0.181586 33 H 0.205984 34 H 0.178059 35 H 0.172167 36 H 0.214495 37 H 0.205038 38 H 0.158189 39 H 0.175473 40 H 0.174386 41 H 0.163266 42 H 0.192195 43 H 0.205627 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327226 2 F -0.301722 3 F -0.288153 4 O -0.202739 6 N -0.516548 7 N -0.334761 8 N -0.262816 9 N -0.491015 10 N -0.518206 11 C 0.391889 12 C 0.478230 13 C 0.285510 14 C 0.318715 15 C -0.145056 16 C 0.034995 17 C 0.336889 18 C -0.006709 19 C -0.175079 20 C 0.350272 21 C 0.051608 22 C 0.092555 23 C -0.184294 24 C 0.254715 25 C 0.069957 26 C -0.001908 27 C 0.054309 28 C 0.043339 29 C 0.058059 30 C 0.013063 31 C 0.267673 Electronic spatial extent (au): = 100027.4400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8496 Y= -5.9688 Z= -2.6753 Tot= 7.5897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.6113 YY= -264.6115 ZZ= -292.7920 XY= 27.7428 XZ= 37.4740 YZ= -76.4555 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.3936 YY= -27.6066 ZZ= -55.7870 XY= 27.7428 XZ= 37.4740 YZ= -76.4555 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -922.1236 YYY= -5034.4979 ZZZ= -6227.0096 XYY= -173.1524 XXY= -1154.1626 XXZ= -1061.6128 XZZ= -64.7662 YZZ= -2982.3774 YYZ= -2203.6380 XYZ= 326.2218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7169.6973 YYYY= -74117.6661 ZZZZ= -115716.0492 XXXY= -6550.8713 XXXZ= -3679.4695 YYYX= -6778.5207 YYYZ= -38731.1439 ZZZX= -1424.8073 ZZZY= -58751.4588 XXYY= -10414.0476 XXZZ= -12124.9856 YYZZ= -39920.7703 XXYZ= -8069.6568 YYXZ= 1164.2617 ZZXY= 290.3351 N-N= 2.863837874491D+03 E-N=-9.833556667253D+03 KE= 1.741405237188D+03 KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Mar 30 06:18:11 2023. Job cpu time: 1 days 18 hours 53 minutes 13.1 seconds. Elapsed time: 0 days 10 hours 44 minutes 3.5 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1